vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.25 21:49:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = nVT 200fs, 1fs, 298-->673, MC-H18, optimze position only, conti job 701
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 200
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
POTIM = 1
NBLOCK = 20
TEBEG = 298.0
TEEND = 673
NWRITE = 1
NELM = 200
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: nVT 200fs, 1fs, 298-->673, MC-H18, optim
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.155 0.076 0.955- 70 1.61 57 1.62 55 1.63 69 1.65
2 0.292 0.100 0.389- 56 1.61 61 1.63 90 1.64 110 1.64
3 0.081 0.218 0.106- 57 1.61 71 1.69 155 1.70 60 1.74
4 0.115 0.095 0.509- 61 1.62 62 1.62 65 1.62 63 1.62
5 0.303 0.108 0.810- 118 1.61 98 1.62 69 1.62 64 1.69
6 0.063 0.288 0.596- 163 1.61 65 1.62 68 1.64 79 1.68
7 0.164 0.397 0.369- 58 1.62 126 1.63 72 1.68 77 1.69
8 0.057 0.536 0.148- 87 1.60 73 1.68 76 1.69 171 1.71
9 0.184 0.427 0.912- 134 1.60 66 1.62 80 1.62 85 1.70
10 0.047 0.618 0.636- 179 1.61 84 1.62 95 1.63 81 1.69
11 0.181 0.616 0.813- 83 1.61 80 1.62 84 1.64 82 1.69
12 0.062 0.731 0.036- 102 1.60 87 1.64 101 1.68 89 1.68
13 0.291 0.746 0.371- 88 1.61 93 1.63 142 1.65 74 1.69
14 0.305 0.934 0.259- 92 1.61 88 1.63 90 1.64 91 1.70
15 0.099 0.759 0.492- 94 1.62 95 1.62 93 1.63 97 1.66
16 0.103 0.921 0.641- 63 1.61 97 1.64 100 1.64 195 1.71
17 0.298 0.910 0.716- 98 1.61 99 1.62 100 1.63 96 1.69
18 0.452 0.094 0.962- 118 1.62 117 1.62 105 1.62 103 1.69
19 0.378 0.239 0.115- 108 1.62 119 1.63 105 1.64 59 1.73
20 0.562 0.238 0.234- 106 1.62 104 1.64 107 1.64 108 1.65
21 0.481 0.074 0.474- 111 1.60 110 1.61 113 1.63 109 1.78
22 0.624 0.109 0.846- 166 1.61 146 1.62 117 1.64 112 1.68
23 0.418 0.239 0.588- 113 1.64 127 1.64 116 1.65 67 1.68
24 0.368 0.444 0.034- 134 1.61 133 1.63 121 1.64 119 1.64
25 0.517 0.415 0.368- 106 1.61 174 1.62 120 1.63 125 1.64
26 0.386 0.650 0.121- 124 1.64 121 1.65 135 1.66 75 1.68
27 0.560 0.588 0.243- 120 1.61 123 1.64 124 1.65 122 1.75
28 0.334 0.403 0.496- 125 1.61 129 1.62 126 1.64 127 1.67
29 0.515 0.413 0.878- 133 1.62 114 1.62 128 1.64 182 1.70
30 0.544 0.578 0.729- 131 1.61 130 1.61 128 1.62 132 1.71
31 0.402 0.822 0.971- 149 1.59 135 1.64 137 1.69 150 1.73
32 0.587 0.924 0.250- 136 1.60 139 1.61 140 1.67 138 1.73
33 0.469 0.713 0.490- 142 1.62 145 1.62 143 1.69 141 1.69
34 0.581 0.749 0.871- 144 1.62 198 1.62 130 1.62 149 1.62
35 0.485 0.900 0.593- 148 1.61 145 1.63 111 1.63 99 1.66
36 0.637 0.911 0.752- 146 1.62 144 1.62 147 1.63 148 1.63
37 0.790 0.125 0.977- 166 1.62 151 1.64 165 1.66 153 1.68
38 0.980 0.065 0.346- 186 1.62 62 1.62 157 1.64 152 1.73
39 0.706 0.315 0.074- 156 1.65 107 1.65 153 1.70 167 1.72
40 0.824 0.054 0.511- 158 1.60 161 1.65 157 1.68 159 1.69
41 0.969 0.086 0.845- 70 1.60 160 1.62 165 1.65 194 1.75
42 0.743 0.215 0.639- 175 1.63 161 1.63 164 1.64 115 1.69
43 0.916 0.282 0.754- 164 1.62 163 1.63 162 1.63 160 1.63
44 0.893 0.486 0.455- 154 1.62 173 1.67 78 1.67 168 1.70
45 0.747 0.534 0.116- 123 1.73 169 1.73 156 1.74 183 1.75 172 1.92
46 0.919 0.420 0.933- 162 1.62 181 1.68 176 1.72 86 1.74
47 0.737 0.593 0.633- 131 1.62 180 1.62 191 1.63 177 1.68
48 0.725 0.734 0.017- 183 1.62 197 1.63 198 1.64 185 1.65
49 0.916 0.737 0.361- 189 1.59 94 1.60 184 1.62 170 1.72
50 0.737 0.945 0.107- 188 1.63 151 1.63 185 1.63 139 1.64
51 0.926 0.896 0.209- 188 1.61 186 1.63 184 1.63 187 1.68
52 0.761 0.770 0.514- 190 1.58 191 1.64 189 1.65 193 1.69
53 0.897 0.706 0.888- 197 1.59 102 1.61 178 1.70 192 1.73
54 0.834 0.898 0.661- 147 1.62 193 1.63 159 1.67 196 1.77
55 0.208 0.982 0.993- 209 0.98 1 1.63
56 0.339 0.193 0.347- 203 0.99 2 1.61
57 0.120 0.128 0.049- 3 1.61 1 1.62
58 0.231 0.344 0.294- 204 1.00 7 1.62
59 0.267 0.207 0.152- 60 1.51 19 1.73
60 0.186 0.273 0.135- 59 1.51 3 1.74
61 0.215 0.128 0.469- 4 1.62 2 1.63
62 0.063 0.045 0.421- 4 1.62 38 1.62
63 0.130 0.021 0.595- 16 1.61 4 1.62
64 0.314 0.195 0.731- 67 1.50 5 1.69
65 0.057 0.182 0.554- 4 1.62 6 1.62
66 0.148 0.333 0.859- 213 0.99 9 1.62
67 0.378 0.154 0.659- 64 1.50 23 1.68
68 0.157 0.307 0.660- 214 0.98 6 1.64
69 0.224 0.139 0.887- 5 1.62 1 1.65
70 0.066 0.051 0.891- 41 1.60 1 1.61
71 0.027 0.279 0.021- 86 1.50 3 1.69
72 0.083 0.466 0.317- 76 1.48 7 1.68
73 0.120 0.457 0.089- 85 1.48 8 1.68
74 0.298 0.661 0.288- 75 1.49 13 1.69
75 0.307 0.701 0.192- 74 1.49 26 1.68
76 0.116 0.539 0.250- 72 1.48 8 1.69
77 0.090 0.317 0.416- 79 1.48 7 1.69
78 0.988 0.536 0.502- 81 1.50 44 1.67
79 0.053 0.360 0.503- 77 1.48 6 1.68
80 0.202 0.506 0.833- 9 1.62 11 1.62
81 0.026 0.508 0.596- 78 1.50 10 1.69
82 0.156 0.645 0.926- 101 1.50 11 1.69
83 0.272 0.664 0.767- 207 0.98 11 1.61
84 0.092 0.616 0.740- 10 1.62 11 1.64
85 0.097 0.459 0.987- 73 1.48 9 1.70
86 0.949 0.349 0.027- 71 1.50 46 1.74
87 0.063 0.641 0.107- 8 1.60 12 1.64
88 0.322 0.847 0.331- 13 1.61 14 1.63
89 0.065 0.827 0.106- 187 1.48 12 1.68
90 0.255 0.024 0.311- 2 1.64 14 1.64
91 0.414 0.977 0.234- 140 1.47 14 1.70
92 0.245 0.899 0.171- 210 0.98 14 1.61
93 0.191 0.765 0.424- 15 1.63 13 1.63
94 0.010 0.743 0.423- 49 1.60 15 1.62
95 0.118 0.672 0.563- 15 1.62 10 1.63
96 0.344 0.836 0.797- 150 1.49 17 1.69
97 0.070 0.851 0.556- 16 1.64 15 1.66
98 0.273 0.013 0.756- 17 1.61 5 1.62
99 0.377 0.906 0.634- 17 1.62 35 1.66
100 0.197 0.869 0.683- 17 1.63 16 1.64
101 0.157 0.741 0.967- 82 1.50 12 1.68
102 0.971 0.728 0.970- 12 1.60 53 1.61
103 0.478 0.987 0.006- 137 1.49 18 1.69
104 0.619 0.152 0.285- 20 1.64
105 0.395 0.170 0.025- 18 1.62 19 1.64
106 0.542 0.322 0.308- 25 1.61 20 1.62
107 0.635 0.265 0.150- 20 1.64 39 1.65
108 0.459 0.209 0.189- 19 1.62 20 1.65
109 0.533 0.067 0.361- 138 1.41 21 1.78
110 0.375 0.044 0.447- 21 1.61 2 1.64
111 0.520 0.000 0.549- 21 1.60 35 1.63
112 0.603 0.182 0.755- 115 1.51 22 1.68
113 0.485 0.181 0.514- 21 1.63 23 1.64
114 0.467 0.315 0.846- 201 0.98 29 1.62
115 0.670 0.135 0.688- 112 1.51 42 1.69
116 0.482 0.316 0.644- 202 0.99 23 1.65
117 0.557 0.131 0.936- 18 1.62 22 1.64
118 0.399 0.081 0.863- 5 1.61 18 1.62
119 0.385 0.352 0.101- 19 1.63 24 1.64
120 0.508 0.501 0.293- 27 1.61 25 1.63
121 0.353 0.545 0.088- 24 1.64 26 1.65
122 0.557 0.678 0.326- 141 1.50 27 1.75
123 0.660 0.553 0.198- 27 1.64 45 1.73
124 0.493 0.637 0.164- 26 1.64 27 1.65
125 0.413 0.408 0.415- 28 1.61 25 1.64
126 0.233 0.436 0.451- 7 1.63 28 1.64
127 0.330 0.294 0.538- 23 1.64 28 1.67
128 0.518 0.484 0.788- 30 1.62 29 1.64
129 0.357 0.459 0.592- 208 0.99 28 1.62
130 0.551 0.666 0.800- 30 1.61 34 1.62
131 0.633 0.557 0.664- 30 1.61 47 1.62
132 0.455 0.597 0.651- 143 1.47 30 1.71
133 0.458 0.459 0.965- 29 1.62 24 1.63
134 0.277 0.413 0.974- 9 1.60 24 1.61
135 0.383 0.729 0.037- 31 1.64 26 1.66
136 0.643 0.830 0.274- 211 0.99 32 1.60
137 0.405 0.920 0.037- 103 1.49 31 1.69
138 0.582 0.982 0.356- 109 1.41 32 1.73
139 0.643 0.976 0.166- 32 1.61 50 1.64
140 0.476 0.895 0.223- 91 1.47 32 1.67
141 0.549 0.652 0.428- 122 1.50 33 1.69
142 0.363 0.701 0.450- 33 1.62 13 1.65
143 0.484 0.684 0.604- 132 1.47 33 1.69
144 0.653 0.821 0.820- 34 1.62 36 1.62
145 0.486 0.825 0.507- 33 1.62 35 1.63
146 0.606 0.001 0.815- 36 1.62 22 1.62
147 0.733 0.937 0.696- 54 1.62 36 1.63
148 0.553 0.880 0.681- 35 1.61 36 1.63
149 0.490 0.809 0.903- 31 1.59 34 1.62
150 0.310 0.845 0.895- 96 1.49 31 1.73
151 0.759 0.034 0.039- 50 1.63 37 1.64
152 0.031 0.157 0.286- 155 1.51 38 1.73
153 0.776 0.227 0.035- 37 1.68 39 1.70
154 0.901 0.402 0.378- 199 0.97 44 1.62
155 0.002 0.190 0.190- 152 1.51 3 1.70
156 0.740 0.413 0.125- 39 1.65 45 1.74
157 0.889 0.079 0.415- 38 1.64 40 1.68
158 0.725 0.013 0.476- 212 1.05 40 1.60
159 0.875 0.979 0.587- 54 1.67 40 1.69
160 0.967 0.186 0.791- 41 1.62 43 1.63
161 0.808 0.154 0.567- 42 1.63 40 1.65
162 0.921 0.361 0.836- 46 1.62 43 1.63
163 0.976 0.316 0.662- 6 1.61 43 1.63
164 0.809 0.262 0.721- 43 1.62 42 1.64
165 0.895 0.097 0.933- 41 1.65 37 1.66
166 0.730 0.130 0.881- 22 1.61 37 1.62
167 0.621 0.330 0.990- 182 1.47 39 1.72
168 0.843 0.576 0.396- 170 1.49 44 1.70
169 0.783 0.527 1.000- 181 1.48 45 1.73
170 0.905 0.622 0.325- 168 1.49 49 1.72
171 0.946 0.491 0.155- 172 1.49 8 1.71
172 0.867 0.558 0.170- 200 1.08 171 1.49 45 1.92
173 0.804 0.455 0.524- 177 1.47 44 1.67
174 0.593 0.436 0.451- 205 0.98 25 1.62
175 0.682 0.294 0.585- 206 0.98 42 1.63
176 0.965 0.531 0.919- 178 1.52 46 1.72
177 0.810 0.503 0.615- 173 1.47 47 1.68
178 0.905 0.591 0.855- 176 1.52 53 1.70
179 0.944 0.665 0.638- 215 0.99 10 1.61
180 0.783 0.640 0.726- 216 1.00 47 1.62
181 0.807 0.433 0.964- 169 1.48 46 1.68
182 0.628 0.402 0.916- 167 1.47 29 1.70
183 0.748 0.655 0.094- 48 1.62 45 1.75
184 0.928 0.795 0.264- 49 1.62 51 1.63
185 0.721 0.843 0.056- 50 1.63 48 1.65
186 0.972 0.976 0.275- 38 1.62 51 1.63
187 0.976 0.880 0.103- 89 1.48 51 1.68
188 0.824 0.933 0.181- 51 1.61 50 1.63
189 0.823 0.766 0.416- 49 1.59 52 1.65
190 0.680 0.845 0.506- 52 1.58
191 0.730 0.663 0.543- 47 1.63 52 1.64
192 0.923 0.773 0.790- 196 1.47 53 1.73
193 0.838 0.803 0.597- 54 1.63 52 1.69
194 0.964 0.013 0.747- 195 1.50 41 1.75
195 0.036 0.936 0.739- 194 1.50 16 1.71
196 0.862 0.855 0.774- 192 1.47 54 1.77
197 0.797 0.736 0.928- 53 1.59 48 1.63
198 0.624 0.707 0.968- 34 1.62 48 1.64
199 0.951 0.355 0.383- 154 0.97
200 0.877 0.585 0.240- 172 1.08
201 0.478 0.298 0.780- 114 0.98
202 0.453 0.380 0.641- 116 0.99
203 0.300 0.247 0.326- 56 0.99
204 0.205 0.326 0.231- 58 1.00
205 0.646 0.396 0.465- 174 0.98
206 0.619 0.307 0.610- 175 0.98
207 0.297 0.727 0.780- 83 0.98
208 0.381 0.524 0.601- 129 0.99
209 0.233 0.935 0.949- 55 0.98
210 0.229 0.938 0.116- 92 0.98
211 0.614 0.776 0.308- 136 0.99
212 0.704 0.943 0.487- 158 1.05
213 0.155 0.329 0.790- 66 0.99
214 0.218 0.289 0.635- 68 0.98
215 0.923 0.729 0.620- 179 0.99
216 0.851 0.650 0.712- 180 1.00
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2893.6406
direct lattice vectors reciprocal lattice vectors
14.250000000 0.000000000 0.000000000 0.070175439 0.000000000 0.000000000
0.000000000 14.250000000 0.000000000 0.000000000 0.070175439 0.000000000
0.000000000 0.000000000 14.250000000 0.000000000 0.000000000 0.070175439
length of vectors
14.250000000 14.250000000 14.250000000 0.070175439 0.070175439 0.070175439
position of ions in fractional coordinates (direct lattice)
0.155258270 0.075595070 0.954744240
0.292279900 0.099556630 0.389241470
0.081317760 0.217628330 0.105797310
0.115011520 0.094655530 0.509211690
0.302654240 0.107746700 0.810340860
0.062920880 0.287643610 0.595939100
0.164210250 0.397065910 0.369060110
0.056644160 0.536359560 0.147901030
0.184027180 0.426701270 0.912085620
0.047059400 0.617900670 0.635532640
0.181034020 0.616428070 0.812982540
0.061679150 0.731351590 0.036186140
0.290905280 0.745632900 0.371147580
0.305115900 0.934255170 0.259405490
0.099220250 0.758521770 0.491631260
0.103074820 0.921305460 0.640676940
0.297882670 0.909726550 0.716003900
0.452399300 0.093969670 0.962458340
0.377686340 0.239088390 0.115363160
0.561548710 0.237565130 0.234161530
0.480528200 0.074031730 0.474002470
0.624224360 0.108761120 0.845609830
0.417863890 0.238913810 0.587586690
0.367895640 0.444187070 0.033711810
0.517499600 0.414694770 0.367661390
0.386437850 0.649846190 0.121498630
0.560467340 0.587735790 0.243151760
0.334005800 0.403276450 0.495696130
0.515481500 0.413358350 0.878258480
0.543831460 0.578029220 0.729173330
0.401594430 0.821861380 0.971004100
0.586647190 0.923517180 0.249849400
0.468521320 0.713347550 0.490290170
0.581275700 0.748917590 0.871441820
0.485355920 0.900155140 0.593128540
0.637013640 0.910873780 0.751734050
0.790437500 0.125340960 0.977263690
0.979516040 0.064930350 0.346456950
0.706039180 0.314859340 0.073605310
0.823725960 0.054256160 0.510659280
0.969113930 0.086145210 0.845234700
0.743336730 0.214657670 0.639337680
0.916378320 0.281729870 0.753643290
0.893424490 0.485547950 0.454500240
0.746767140 0.533822460 0.115778510
0.919435400 0.420131400 0.932816980
0.736851450 0.593332250 0.633449340
0.725067010 0.734411100 0.016570570
0.916094860 0.737218900 0.360995830
0.736842860 0.944615950 0.107117780
0.926427730 0.895575990 0.208897300
0.761154780 0.770000300 0.513677550
0.896951200 0.705509410 0.887655830
0.834076150 0.898228680 0.660782880
0.207642780 0.981505700 0.993483710
0.339019780 0.193198450 0.346754210
0.119880610 0.127904880 0.049280880
0.230609170 0.343588340 0.294040630
0.266689120 0.206669330 0.152102380
0.185820950 0.273412500 0.135404300
0.215418980 0.128209570 0.468616640
0.063383820 0.044696560 0.421025890
0.129670960 0.021097990 0.594786340
0.314078370 0.195069740 0.731104310
0.057285530 0.181897820 0.553978380
0.148149420 0.333026480 0.858968730
0.378318370 0.153786130 0.658841680
0.156546320 0.306816290 0.659883350
0.224090170 0.138824670 0.886638380
0.065541410 0.050579790 0.890832060
0.026701830 0.278945820 0.020563000
0.083401460 0.465791940 0.317493720
0.119921580 0.456907420 0.088526200
0.297801710 0.661131860 0.288159350
0.307238070 0.701259610 0.192115200
0.115803560 0.538528350 0.250470460
0.090366780 0.316666080 0.415726950
0.988015100 0.535841110 0.501811020
0.052564180 0.359684770 0.502769670
0.202117530 0.506274300 0.833119550
0.025979090 0.508366060 0.595843780
0.156094380 0.644843870 0.925655260
0.272314990 0.663652090 0.766844920
0.092490210 0.616249200 0.739770240
0.097065490 0.459194930 0.987186690
0.949139050 0.349273610 0.027303350
0.062683470 0.640881740 0.107191990
0.322223570 0.846747310 0.330794260
0.065003990 0.826561910 0.105906880
0.255027160 0.024223120 0.311039800
0.413765510 0.977082520 0.234415120
0.244970490 0.899256540 0.170791080
0.191071770 0.764575920 0.424065140
0.009904980 0.742864680 0.422899380
0.117676790 0.671650700 0.563011120
0.344050490 0.835818000 0.796898660
0.069770220 0.850665850 0.556074750
0.272965630 0.012535210 0.755870570
0.376517380 0.906038260 0.633914050
0.196501300 0.868528850 0.682861870
0.156656020 0.741410000 0.967366210
0.971228450 0.727772670 0.969928950
0.478420900 0.986919220 0.006496590
0.618766370 0.152228270 0.285384010
0.394603880 0.169650770 0.025172240
0.542428950 0.321758810 0.308214880
0.635022610 0.265254100 0.150322940
0.459005480 0.209188560 0.189126480
0.533052810 0.067274280 0.360651310
0.375201360 0.043784550 0.446916930
0.519682990 0.000221360 0.548718070
0.602787280 0.181526100 0.755136130
0.484947750 0.180714130 0.514383470
0.467232460 0.315239220 0.846413540
0.669855430 0.134589370 0.687638120
0.482154810 0.316458370 0.644099620
0.556908150 0.130961210 0.936217880
0.399166610 0.081439120 0.862665630
0.385371710 0.352453330 0.101320260
0.508227380 0.501302870 0.293371120
0.352689150 0.544583090 0.087868290
0.556653740 0.677577420 0.326427780
0.660267850 0.552844430 0.198478170
0.492881940 0.637188910 0.163625530
0.413268920 0.407647020 0.415262930
0.233126180 0.436002230 0.451275040
0.329684960 0.293838630 0.537803680
0.517971460 0.484129350 0.787922910
0.356999620 0.459214750 0.592186810
0.551142010 0.665763710 0.799814460
0.633181480 0.557238480 0.663656590
0.454605950 0.597087760 0.651201350
0.457752620 0.459404490 0.964956360
0.277096550 0.412927610 0.973948360
0.383206510 0.729496990 0.036655880
0.643489250 0.829542450 0.274225970
0.404519880 0.920184380 0.037410640
0.581901520 0.981656720 0.356100070
0.642724580 0.975564120 0.166347780
0.475942260 0.895309890 0.223221610
0.549027580 0.651885530 0.428149760
0.362976530 0.701139180 0.449702900
0.484336970 0.683850000 0.603772900
0.652735690 0.821064220 0.820153900
0.486252310 0.824590020 0.507083970
0.606331860 0.000676530 0.814533590
0.732975480 0.936808320 0.695732260
0.552976460 0.879580750 0.681093260
0.489664680 0.808827730 0.903384120
0.310007260 0.845478390 0.895230840
0.758958600 0.034195560 0.039498400
0.031252220 0.157056850 0.286153570
0.776473440 0.227000310 0.035127280
0.901338170 0.401997440 0.378177620
0.001683570 0.190328110 0.190162250
0.739667820 0.412511450 0.125196630
0.888517530 0.078997310 0.415468920
0.725066910 0.012840880 0.476122110
0.874928520 0.979380180 0.586889560
0.967308730 0.186134840 0.791306030
0.808176220 0.154262280 0.567058150
0.921128160 0.361378950 0.835554990
0.975607280 0.315742550 0.661971930
0.809109240 0.261894240 0.721105210
0.894875720 0.097241850 0.933457510
0.729543810 0.129673100 0.881119860
0.620549020 0.330028140 0.989621910
0.842770110 0.576180260 0.395812320
0.782772420 0.527236310 0.999745470
0.905360360 0.622340480 0.325422190
0.945977180 0.490780140 0.155116550
0.867263270 0.557516220 0.170454660
0.803858180 0.455316270 0.523505610
0.592618250 0.435946120 0.450518170
0.681900110 0.294044290 0.584709230
0.965093590 0.531147330 0.919465740
0.809997670 0.502812490 0.615176210
0.904787430 0.590822800 0.855190410
0.944411360 0.665347570 0.638424500
0.782953460 0.640464170 0.726361210
0.806559840 0.432751600 0.963538390
0.628224210 0.401541330 0.915967510
0.747544140 0.654751780 0.094365220
0.927737870 0.795116670 0.263785070
0.720665320 0.843207590 0.055970130
0.971958200 0.976427920 0.275271840
0.975833720 0.880241140 0.102799720
0.823556860 0.932721830 0.180570660
0.823362230 0.766134160 0.416453180
0.679934200 0.845198390 0.506199000
0.730323020 0.662939810 0.543258890
0.922610630 0.772692440 0.789735400
0.838137480 0.802767920 0.597442220
0.964250840 0.013152600 0.746534220
0.035976370 0.936357260 0.739121360
0.862493530 0.855043020 0.773820550
0.797327920 0.736412600 0.928068400
0.624360950 0.707121810 0.968091860
0.950919630 0.355112720 0.382798010
0.877485560 0.584742950 0.240084820
0.477906440 0.298034560 0.780424950
0.452810240 0.379564620 0.640596490
0.300222750 0.246742250 0.325798990
0.205245780 0.325949940 0.230728620
0.646373430 0.396061170 0.464698490
0.619306570 0.307486970 0.609896220
0.297303500 0.726674810 0.779755510
0.381442100 0.523611630 0.600701470
0.232926100 0.935416780 0.948630760
0.229256170 0.938357570 0.116100870
0.614390780 0.775983730 0.308219990
0.704331130 0.943075680 0.486908420
0.155323380 0.329313860 0.790194160
0.218264020 0.289453840 0.635428360
0.923496880 0.728858660 0.620103630
0.850536220 0.650481960 0.711655080
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070175439 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.070175439 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.070175439 0.000000000 0.000000000 1.000000000
Length of vectors
0.070175439 0.070175439 0.070175439
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 1 k-points in 1st BZ
the following 1 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1.00000000 1 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 658
number of dos NEDOS = 301 number of ions NIONS = 216
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 1356 max aug-charges IRDMAX= 4162
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 54 144 18
NGX,Y,Z is equivalent to a cutoff of 8.17, 8.17, 8.17 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.33, 16.33, 16.33 a.u.
SYSTEM = nVT 200fs, 1fs, 298-->673, MC-H18, optim
POSCAR = nVT 200fs, 1fs, 298-->673, MC-H18, optim
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 23.24 23.24 23.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 200 number of steps for IOM
NBLOCK = 20; KBLOCK = 1 inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 1.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 673.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+46 mass= -0.464E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1098.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.38E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.40 90.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.185207 2.239716 19.112305 1.404715
Thomas-Fermi vector in A = 2.321405
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
charge density and potential will be updated during run
non-spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 109
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2893.64
direct lattice vectors reciprocal lattice vectors
14.250000000 0.000000000 0.000000000 0.070175439 0.000000000 0.000000000
0.000000000 14.250000000 0.000000000 0.000000000 0.070175439 0.000000000
0.000000000 0.000000000 14.250000000 0.000000000 0.000000000 0.070175439
length of vectors
14.250000000 14.250000000 14.250000000 0.070175439 0.070175439 0.070175439
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 2893.64
direct lattice vectors reciprocal lattice vectors
14.250000000 0.000000000 0.000000000 0.070175439 0.000000000 0.000000000
0.000000000 14.250000000 0.000000000 0.000000000 0.070175439 0.000000000
0.000000000 0.000000000 14.250000000 0.000000000 0.000000000 0.070175439
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.15525827 0.07559507 0.95474424
0.29227990 0.09955663 0.38924147
0.08131776 0.21762833 0.10579731
0.11501152 0.09465553 0.50921169
0.30265424 0.10774670 0.81034086
0.06292088 0.28764361 0.59593910
0.16421025 0.39706591 0.36906011
0.05664416 0.53635956 0.14790103
0.18402718 0.42670127 0.91208562
0.04705940 0.61790067 0.63553264
0.18103402 0.61642807 0.81298254
0.06167915 0.73135159 0.03618614
0.29090528 0.74563290 0.37114758
0.30511590 0.93425517 0.25940549
0.09922025 0.75852177 0.49163126
0.10307482 0.92130546 0.64067694
0.29788267 0.90972655 0.71600390
0.45239930 0.09396967 0.96245834
0.37768634 0.23908839 0.11536316
0.56154871 0.23756513 0.23416153
0.48052820 0.07403173 0.47400247
0.62422436 0.10876112 0.84560983
0.41786389 0.23891381 0.58758669
0.36789564 0.44418707 0.03371181
0.51749960 0.41469477 0.36766139
0.38643785 0.64984619 0.12149863
0.56046734 0.58773579 0.24315176
0.33400580 0.40327645 0.49569613
0.51548150 0.41335835 0.87825848
0.54383146 0.57802922 0.72917333
0.40159443 0.82186138 0.97100410
0.58664719 0.92351718 0.24984940
0.46852132 0.71334755 0.49029017
0.58127570 0.74891759 0.87144182
0.48535592 0.90015514 0.59312854
0.63701364 0.91087378 0.75173405
0.79043750 0.12534096 0.97726369
0.97951604 0.06493035 0.34645695
0.70603918 0.31485934 0.07360531
0.82372596 0.05425616 0.51065928
0.96911393 0.08614521 0.84523470
0.74333673 0.21465767 0.63933768
0.91637832 0.28172987 0.75364329
0.89342449 0.48554795 0.45450024
0.74676714 0.53382246 0.11577851
0.91943540 0.42013140 0.93281698
0.73685145 0.59333225 0.63344934
0.72506701 0.73441110 0.01657057
0.91609486 0.73721890 0.36099583
0.73684286 0.94461595 0.10711778
0.92642773 0.89557599 0.20889730
0.76115478 0.77000030 0.51367755
0.89695120 0.70550941 0.88765583
0.83407615 0.89822868 0.66078288
0.20764278 0.98150570 0.99348371
0.33901978 0.19319845 0.34675421
0.11988061 0.12790488 0.04928088
0.23060917 0.34358834 0.29404063
0.26668912 0.20666933 0.15210238
0.18582095 0.27341250 0.13540430
0.21541898 0.12820957 0.46861664
0.06338382 0.04469656 0.42102589
0.12967096 0.02109799 0.59478634
0.31407837 0.19506974 0.73110431
0.05728553 0.18189782 0.55397838
0.14814942 0.33302648 0.85896873
0.37831837 0.15378613 0.65884168
0.15654632 0.30681629 0.65988335
0.22409017 0.13882467 0.88663838
0.06554141 0.05057979 0.89083206
0.02670183 0.27894582 0.02056300
0.08340146 0.46579194 0.31749372
0.11992158 0.45690742 0.08852620
0.29780171 0.66113186 0.28815935
0.30723807 0.70125961 0.19211520
0.11580356 0.53852835 0.25047046
0.09036678 0.31666608 0.41572695
0.98801510 0.53584111 0.50181102
0.05256418 0.35968477 0.50276967
0.20211753 0.50627430 0.83311955
0.02597909 0.50836606 0.59584378
0.15609438 0.64484387 0.92565526
0.27231499 0.66365209 0.76684492
0.09249021 0.61624920 0.73977024
0.09706549 0.45919493 0.98718669
0.94913905 0.34927361 0.02730335
0.06268347 0.64088174 0.10719199
0.32222357 0.84674731 0.33079426
0.06500399 0.82656191 0.10590688
0.25502716 0.02422312 0.31103980
0.41376551 0.97708252 0.23441512
0.24497049 0.89925654 0.17079108
0.19107177 0.76457592 0.42406514
0.00990498 0.74286468 0.42289938
0.11767679 0.67165070 0.56301112
0.34405049 0.83581800 0.79689866
0.06977022 0.85066585 0.55607475
0.27296563 0.01253521 0.75587057
0.37651738 0.90603826 0.63391405
0.19650130 0.86852885 0.68286187
0.15665602 0.74141000 0.96736621
0.97122845 0.72777267 0.96992895
0.47842090 0.98691922 0.00649659
0.61876637 0.15222827 0.28538401
0.39460388 0.16965077 0.02517224
0.54242895 0.32175881 0.30821488
0.63502261 0.26525410 0.15032294
0.45900548 0.20918856 0.18912648
0.53305281 0.06727428 0.36065131
0.37520136 0.04378455 0.44691693
0.51968299 0.00022136 0.54871807
0.60278728 0.18152610 0.75513613
0.48494775 0.18071413 0.51438347
0.46723246 0.31523922 0.84641354
0.66985543 0.13458937 0.68763812
0.48215481 0.31645837 0.64409962
0.55690815 0.13096121 0.93621788
0.39916661 0.08143912 0.86266563
0.38537171 0.35245333 0.10132026
0.50822738 0.50130287 0.29337112
0.35268915 0.54458309 0.08786829
0.55665374 0.67757742 0.32642778
0.66026785 0.55284443 0.19847817
0.49288194 0.63718891 0.16362553
0.41326892 0.40764702 0.41526293
0.23312618 0.43600223 0.45127504
0.32968496 0.29383863 0.53780368
0.51797146 0.48412935 0.78792291
0.35699962 0.45921475 0.59218681
0.55114201 0.66576371 0.79981446
0.63318148 0.55723848 0.66365659
0.45460595 0.59708776 0.65120135
0.45775262 0.45940449 0.96495636
0.27709655 0.41292761 0.97394836
0.38320651 0.72949699 0.03665588
0.64348925 0.82954245 0.27422597
0.40451988 0.92018438 0.03741064
0.58190152 0.98165672 0.35610007
0.64272458 0.97556412 0.16634778
0.47594226 0.89530989 0.22322161
0.54902758 0.65188553 0.42814976
0.36297653 0.70113918 0.44970290
0.48433697 0.68385000 0.60377290
0.65273569 0.82106422 0.82015390
0.48625231 0.82459002 0.50708397
0.60633186 0.00067653 0.81453359
0.73297548 0.93680832 0.69573226
0.55297646 0.87958075 0.68109326
0.48966468 0.80882773 0.90338412
0.31000726 0.84547839 0.89523084
0.75895860 0.03419556 0.03949840
0.03125222 0.15705685 0.28615357
0.77647344 0.22700031 0.03512728
0.90133817 0.40199744 0.37817762
0.00168357 0.19032811 0.19016225
0.73966782 0.41251145 0.12519663
0.88851753 0.07899731 0.41546892
0.72506691 0.01284088 0.47612211
0.87492852 0.97938018 0.58688956
0.96730873 0.18613484 0.79130603
0.80817622 0.15426228 0.56705815
0.92112816 0.36137895 0.83555499
0.97560728 0.31574255 0.66197193
0.80910924 0.26189424 0.72110521
0.89487572 0.09724185 0.93345751
0.72954381 0.12967310 0.88111986
0.62054902 0.33002814 0.98962191
0.84277011 0.57618026 0.39581232
0.78277242 0.52723631 0.99974547
0.90536036 0.62234048 0.32542219
0.94597718 0.49078014 0.15511655
0.86726327 0.55751622 0.17045466
0.80385818 0.45531627 0.52350561
0.59261825 0.43594612 0.45051817
0.68190011 0.29404429 0.58470923
0.96509359 0.53114733 0.91946574
0.80999767 0.50281249 0.61517621
0.90478743 0.59082280 0.85519041
0.94441136 0.66534757 0.63842450
0.78295346 0.64046417 0.72636121
0.80655984 0.43275160 0.96353839
0.62822421 0.40154133 0.91596751
0.74754414 0.65475178 0.09436522
0.92773787 0.79511667 0.26378507
0.72066532 0.84320759 0.05597013
0.97195820 0.97642792 0.27527184
0.97583372 0.88024114 0.10279972
0.82355686 0.93272183 0.18057066
0.82336223 0.76613416 0.41645318
0.67993420 0.84519839 0.50619900
0.73032302 0.66293981 0.54325889
0.92261063 0.77269244 0.78973540
0.83813748 0.80276792 0.59744222
0.96425084 0.01315260 0.74653422
0.03597637 0.93635726 0.73912136
0.86249353 0.85504302 0.77382055
0.79732792 0.73641260 0.92806840
0.62436095 0.70712181 0.96809186
0.95091963 0.35511272 0.38279801
0.87748556 0.58474295 0.24008482
0.47790644 0.29803456 0.78042495
0.45281024 0.37956462 0.64059649
0.30022275 0.24674225 0.32579899
0.20524578 0.32594994 0.23072862
0.64637343 0.39606117 0.46469849
0.61930657 0.30748697 0.60989622
0.29730350 0.72667481 0.77975551
0.38144210 0.52361163 0.60070147
0.23292610 0.93541678 0.94863076
0.22925617 0.93835757 0.11610087
0.61439078 0.77598373 0.30821999
0.70433113 0.94307568 0.48690842
0.15532338 0.32931386 0.79019416
0.21826402 0.28945384 0.63542836
0.92349688 0.72885866 0.62010363
0.85053622 0.65048196 0.71165508
position of ions in cartesian coordinates (Angst):
2.21243035 1.07722975 13.60510542
4.16498857 1.41868198 5.54669095
1.15877808 3.10120370 1.50761167
1.63891416 1.34884130 7.25626658
4.31282292 1.53539047 11.54735725
0.89662254 4.09892144 8.49213218
2.33999606 5.65818922 5.25910657
0.80717928 7.64312373 2.10758968
2.62238732 6.08049310 12.99722008
0.67059645 8.80508455 9.05634012
2.57973478 8.78410000 11.58500120
0.87892789 10.42176016 0.51565249
4.14540024 10.62526882 5.28885301
4.34790157 13.31313617 3.69652823
1.41388856 10.80893522 7.00574545
1.46881619 13.12860280 9.12964639
4.24482805 12.96360334 10.20305557
6.44669003 1.33906780 13.71503134
5.38203034 3.40700956 1.64392503
8.00206912 3.38530310 3.33680180
6.84752685 1.05495215 6.75453520
8.89519713 1.54984596 12.04994008
5.95456043 3.40452179 8.37311033
5.24251287 6.32966575 0.48039329
7.37436930 5.90940047 5.23917481
5.50673936 9.26030821 1.73135548
7.98665960 8.37523501 3.46491258
4.75958265 5.74668941 7.06366985
7.34561137 5.89035649 12.51518334
7.74959830 8.23691638 10.39071995
5.72272063 11.71152467 13.83680843
8.35972246 13.16011981 3.56035395
6.67642881 10.16520259 6.98663492
8.28317872 10.67207566 12.41804594
6.91632186 12.82721075 8.45208170
9.07744437 12.97995137 10.71221021
11.26373438 1.78610868 13.92600758
13.95810357 0.92525749 4.93701154
10.06105831 4.48674559 1.04887567
11.73809493 0.77315028 7.27689474
13.80987350 1.22756924 12.04459447
10.59254840 3.05887180 9.11056194
13.05839106 4.01465065 10.73941688
12.73129898 6.91905829 6.47662842
10.64143175 7.60697006 1.64984377
13.10195445 5.98687245 13.29264196
10.50013316 8.45498456 9.02665309
10.33220489 10.46535818 0.23613062
13.05435176 10.50536933 5.14419058
10.50001076 13.46077729 1.52642837
13.20159515 12.76195786 2.97678652
10.84645561 10.97250427 7.31990509
12.78155460 10.05350909 12.64909558
11.88558514 12.79975869 9.41615604
2.95890962 13.98645622 14.15714287
4.83103187 2.75307791 4.94124749
1.70829869 1.82264454 0.70225254
3.28618067 4.89613384 4.19007898
3.80031996 2.94503795 2.16745892
2.64794854 3.89612812 1.92951127
3.06972047 1.82698637 6.67778712
0.90321943 0.63692598 5.99961893
1.84781118 0.30064636 8.47570534
4.47561677 2.77974380 10.41823642
0.81631880 2.59204394 7.89419191
2.11112924 4.74562734 12.24030440
5.39103677 2.19145235 9.38849394
2.23078506 4.37213213 9.40333774
3.19328492 1.97825155 12.63459692
0.93396509 0.72076201 12.69435686
0.38050108 3.97497793 0.29302275
1.18847080 6.63753515 4.52428551
1.70888252 6.51093074 1.26149835
4.24367437 9.42112900 4.10627074
4.37814250 9.99294944 2.73764160
1.65020073 7.67402899 3.56920406
1.28772661 4.51249164 5.92410904
14.07921517 7.63573582 7.15080703
0.74903956 5.12550797 7.16446780
2.88017480 7.21440878 11.87195359
0.37020203 7.24421636 8.49077387
2.22434491 9.18902515 13.19058745
3.88048861 9.45704228 10.92754011
1.31798549 8.78155110 10.54172592
1.38318323 6.54352775 14.06741033
13.52523146 4.97714894 0.38907274
0.89323945 9.13256479 1.52748586
4.59168587 12.06614917 4.71381820
0.92630686 11.77850722 1.50917304
3.63413703 0.34517946 4.43231715
5.89615852 13.92342591 3.34041546
3.49082948 12.81440570 2.43377289
2.72277272 10.89520686 6.04292825
0.14114597 10.58582169 6.02631616
1.67689426 9.57102248 8.02290846
4.90271948 11.91040650 11.35580590
0.99422564 12.12198836 7.92406519
3.88976023 0.17862674 10.77115562
5.36537267 12.91104521 9.03327521
2.80014353 12.37653611 9.73078165
2.23234828 10.56509250 13.78496849
13.84000541 10.37076055 13.82148754
6.81749783 14.06359888 0.09257641
8.81742077 2.16925285 4.06672214
5.62310529 2.41752347 0.35870442
7.72961254 4.58506304 4.39206204
9.04907219 3.77987092 2.14210190
6.54082809 2.98093698 2.69505234
7.59600254 0.95865849 5.13928117
5.34661938 0.62392984 6.36856625
7.40548261 0.00315438 7.81923250
8.58971874 2.58674692 10.76068985
6.91050544 2.57517635 7.32996445
6.65806255 4.49215889 12.06139295
9.54543988 1.91789852 9.79884321
6.87070604 4.50953177 9.17841958
7.93594114 1.86619724 13.34110479
5.68812419 1.16050746 12.29298523
5.49154687 5.02245995 1.44381371
7.24224017 7.14356590 4.18053846
5.02582039 7.76030903 1.25212313
7.93231580 9.65547823 4.65159587
9.40881686 7.87803313 2.82831392
7.02356764 9.07994197 2.33166380
5.88908211 5.80897003 5.91749675
3.32204806 6.21303178 6.43066932
4.69801068 4.18720048 7.66370244
7.38109330 6.89884324 11.22790147
5.08724459 6.54381019 8.43866204
7.85377364 9.48713287 11.39735606
9.02283609 7.94064834 9.45710641
6.47813479 8.50850058 9.27961924
6.52297484 6.54651398 13.75062813
3.94862584 5.88421844 13.87876413
5.46069277 10.39533211 0.52234629
9.16972181 11.82097991 3.90772007
5.76440829 13.11262742 0.53310162
8.29209666 13.98860826 5.07442600
9.15882526 13.90178871 2.37045587
6.78217720 12.75816593 3.18090794
7.82364302 9.28936880 6.10113408
5.17241555 9.99123331 6.40826632
6.90180182 9.74486250 8.60376383
9.30148358 11.70016513 11.68719308
6.92909542 11.75040779 7.22594657
8.64022900 0.00964055 11.60710366
10.44490059 13.34951856 9.91418470
7.87991455 12.53402569 9.70557895
6.97772169 11.52579515 12.87322371
4.41760345 12.04806706 12.75703947
10.81516005 0.48728673 0.56285220
0.44534413 2.23806011 4.07768837
11.06474652 3.23475442 0.50056374
12.84406892 5.72846352 5.38903109
0.02399087 2.71217557 2.70981206
10.54026644 5.87828816 1.78405198
12.66137480 1.12571167 5.92043211
10.33220347 0.18298254 6.78474007
12.46773141 13.95616756 8.36317623
13.78414940 2.65242147 11.27611093
11.51651114 2.19823749 8.08057864
13.12607628 5.14965004 11.90665861
13.90240374 4.49933134 9.43310000
11.52980667 3.73199292 10.27574924
12.75197901 1.38569636 13.30176952
10.39599929 1.84784167 12.55595800
8.84282353 4.70290100 14.10211222
12.00947407 8.21056871 5.64032556
11.15450699 7.51311742 14.24637295
12.90138513 8.86835184 4.63726621
13.48017481 6.99361699 2.21041084
12.35850160 7.94460613 2.42897890
11.45497906 6.48825685 7.45995494
8.44481006 6.21223221 6.41988392
9.71707657 4.19013113 8.33210653
13.75258366 7.56884945 13.10238679
11.54246680 7.16507798 8.76626099
12.89322088 8.41922490 12.18646334
13.45786188 9.48120287 9.09754912
11.15708681 9.12661442 10.35064724
11.49347772 6.16671030 13.73042206
8.95219499 5.72196395 13.05253702
10.65250400 9.33021286 1.34470439
13.22026465 11.33041255 3.75893725
10.26948081 12.01570816 0.79757435
13.85040435 13.91409786 3.92262372
13.90563051 12.54343625 1.46489601
11.73568525 13.29128608 2.57313191
11.73291178 10.91741178 5.93445781
9.68906235 12.04407706 7.21333575
10.40710304 9.44689229 7.74143918
13.14720148 11.01086727 11.25372945
11.94345909 11.43944286 8.51355163
13.74057447 0.18742455 10.63811264
0.51266327 13.34309096 10.53247938
12.29053280 12.18436303 11.02694284
11.36192286 10.49387955 13.22497470
8.89714354 10.07648579 13.79530901
13.55060473 5.06035626 5.45487164
12.50416923 8.33258704 3.42120868
6.81016677 4.24699248 11.12105554
6.45254592 5.40879583 9.12849998
4.27817419 3.51607706 4.64263561
2.92475236 4.64478665 3.28788284
9.21082138 5.64387167 6.62195348
8.82511862 4.38168932 8.69102114
4.23657487 10.35511604 11.11151602
5.43554993 7.46146573 8.55999595
3.31919693 13.32968911 13.51798833
3.26690042 13.37159537 1.65443740
8.75506862 11.05776815 4.39213486
10.03671860 13.43882844 6.93844498
2.21335816 4.69272250 11.26026678
3.11026228 4.12471722 9.05485413
13.15983054 10.38623591 8.83647673
12.12014114 9.26936793 10.14108489
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 52515
maximum and minimum number of plane-waves per node : 52515 52515
maximum number of plane-waves: 52515
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 23
IXMIN= -23 IYMIN= -23 IZMIN= -23
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 96 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 2062094. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 33919. kBytes
fftplans : 94700. kBytes
grid : 191296. kBytes
one-center: 663. kBytes
HF : 13. kBytes
wavefun : 1711503. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 47
(NGX =140 NGY =140 NGZ =140)
gives a total of 103823 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1301
Maximum index for augmentation-charges 3857 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.124
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1856820E+04 (-0.4282745E+01)
number of electron 1098.0000432 magnetization
augmentation part 83.5909587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30665.53465529
-exchange EXHF = 3150.51113999
-V(xc)+E(xc) XCENC = 2849.66117300
PAW double counting = 146522.29542422 -145946.15106421
entropy T*S EENTRO = 0.10045289
eigenvalues EBANDS = -10134.94015404
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.81979517 eV
energy without entropy = -1856.92024806 energy(sigma->0) = -1856.85327946
exchange ACFDT corr. = 0.14400221 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2079344E+01 (-0.4537589E+01)
number of electron 1098.0000422 magnetization
augmentation part 83.7819733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30732.88374588
-exchange EXHF = 3157.24431941
-V(xc)+E(xc) XCENC = 2852.74928173
PAW double counting = 157835.41666684 -157257.55225343
entropy T*S EENTRO = -0.11626736
eigenvalues EBANDS = -10081.29534636
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.89913930 eV
energy without entropy = -1858.78287194 energy(sigma->0) = -1858.86038351
exchange ACFDT corr. = 0.83392284 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1882019E+02 (-0.2871743E+03)
number of electron 1098.0000433 magnetization
augmentation part 83.8209310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30704.33543078
-exchange EXHF = 3160.61281127
-V(xc)+E(xc) XCENC = 2854.37748620
PAW double counting = 171491.61653098 -170912.39945190
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -10097.15610915
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.07894524 eV
energy without entropy = -1840.09054196 energy(sigma->0) = -1840.08281081
exchange ACFDT corr. = -1.08638319 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6628786E+01 (-0.2101948E+02)
number of electron 1098.0000436 magnetization
augmentation part 83.8693870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30788.46433970
-exchange EXHF = 3163.54257529
-V(xc)+E(xc) XCENC = 2854.46459620
PAW double counting = 182100.26403047 -181519.98174283
entropy T*S EENTRO = 0.06294688
eigenvalues EBANDS = -10023.86593260
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1846.70773095 eV
energy without entropy = -1846.77067783 energy(sigma->0) = -1846.72871324
exchange ACFDT corr. = 0.00000446 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1179039E+02 (-0.6332205E+01)
number of electron 1098.0000413 magnetization
augmentation part 83.9976554 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30757.78507888
-exchange EXHF = 3164.18278238
-V(xc)+E(xc) XCENC = 2854.73472611
PAW double counting = 188478.46812699 -187897.57359814
entropy T*S EENTRO = -0.06784789
eigenvalues EBANDS = -10067.90950953
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.49811870 eV
energy without entropy = -1858.43027080 energy(sigma->0) = -1858.47550273
exchange ACFDT corr. = 0.60418288 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3685973E+02 (-0.4066636E+02)
number of electron 1098.0000433 magnetization
augmentation part 83.9684902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30737.21476115
-exchange EXHF = 3166.39613607
-V(xc)+E(xc) XCENC = 2856.28193649
PAW double counting = 191674.60844774 -191094.09731950
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -10054.86646333
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1821.63838607 eV
energy without entropy = -1821.64998188 energy(sigma->0) = -1821.64225134
exchange ACFDT corr. = -0.97162531 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2839381E+02 (-0.8893550E+01)
number of electron 1098.0000435 magnetization
augmentation part 83.9945859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30803.03159565
-exchange EXHF = 3166.10675253
-V(xc)+E(xc) XCENC = 2855.67409054
PAW double counting = 192969.30177963 -192388.55100568
entropy T*S EENTRO = 0.04513759
eigenvalues EBANDS = -10016.86530363
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1850.03220094 eV
energy without entropy = -1850.07733853 energy(sigma->0) = -1850.04724680
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5483724E+01 (-0.3065592E+02)
number of electron 1098.0000409 magnetization
augmentation part 84.0824799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.64073992
-exchange EXHF = 3165.98381537
-V(xc)+E(xc) XCENC = 2855.76704560
PAW double counting = 193364.17637685 -192783.47944731
entropy T*S EENTRO = 0.00585985
eigenvalues EBANDS = -10034.68959819
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1855.51592450 eV
energy without entropy = -1855.52178435 energy(sigma->0) = -1855.51787778
exchange ACFDT corr. = 0.39519815 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2860407E+02 (-0.2198336E+02)
number of electron 1098.0000434 magnetization
augmentation part 84.0216398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30745.77067540
-exchange EXHF = 3168.02437532
-V(xc)+E(xc) XCENC = 2856.88778309
PAW double counting = 193405.04853681 -192824.91715898
entropy T*S EENTRO = 0.01175372
eigenvalues EBANDS = -10053.51206272
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1826.91185652 eV
energy without entropy = -1826.92361024 energy(sigma->0) = -1826.91577443
exchange ACFDT corr. = -0.17172721 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2707714E+02 (-0.4753389E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0205129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30799.67944490
-exchange EXHF = 3166.30066578
-V(xc)+E(xc) XCENC = 2855.75753333
PAW double counting = 193302.03345637 -192721.61800100
entropy T*S EENTRO = 0.01746779
eigenvalues EBANDS = -10024.11644067
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1853.98899185 eV
energy without entropy = -1854.00645964 energy(sigma->0) = -1853.99481445
exchange ACFDT corr. = 0.00101870 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4027055E+01 ( 0.3179032E+01)
number of electron 1098.0000408 magnetization
augmentation part 84.0874125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30783.62163369
-exchange EXHF = 3166.01302550
-V(xc)+E(xc) XCENC = 2855.66364940
PAW double counting = 193180.33428732 -192599.88109611
entropy T*S EENTRO = 0.03531389
eigenvalues EBANDS = -10043.86323269
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.01604697 eV
energy without entropy = -1858.05136086 energy(sigma->0) = -1858.02781827
exchange ACFDT corr. = 0.05346040 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2750249E+02 (-0.1593378E+02)
number of electron 1098.0000433 magnetization
augmentation part 84.0340832 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30744.67828988
-exchange EXHF = 3168.25647703
-V(xc)+E(xc) XCENC = 2856.85553814
PAW double counting = 193108.13545145 -192528.11970861
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -10058.31982247
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1830.51355495 eV
energy without entropy = -1830.52515076 energy(sigma->0) = -1830.51742022
exchange ACFDT corr. = 0.18481534 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2382686E+02 (-0.3777997E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0282585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30800.95388359
-exchange EXHF = 3166.38476504
-V(xc)+E(xc) XCENC = 2855.80480354
PAW double counting = 193031.77041949 -192451.45968896
entropy T*S EENTRO = 0.03439725
eigenvalues EBANDS = -10023.21990917
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1854.34041233 eV
energy without entropy = -1854.37480958 energy(sigma->0) = -1854.35187808
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4109149E+01 (-0.6782428E+01)
number of electron 1098.0000407 magnetization
augmentation part 84.0847642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30781.16664692
-exchange EXHF = 3166.04875165
-V(xc)+E(xc) XCENC = 2855.69681610
PAW double counting = 192974.73126540 -192394.34441518
entropy T*S EENTRO = 0.03647533
eigenvalues EBANDS = -10046.77121481
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.44956102 eV
energy without entropy = -1858.48603635 energy(sigma->0) = -1858.46171946
exchange ACFDT corr. = 0.24857812 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2573181E+02 (-0.1139734E+02)
number of electron 1098.0000433 magnetization
augmentation part 84.0363752 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30743.56674740
-exchange EXHF = 3168.21747802
-V(xc)+E(xc) XCENC = 2856.79289288
PAW double counting = 192964.62414162 -192384.61674565
entropy T*S EENTRO = 0.01162881
eigenvalues EBANDS = -10061.52672887
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1832.71774856 eV
energy without entropy = -1832.72937738 energy(sigma->0) = -1832.72162483
exchange ACFDT corr. = 0.24460780 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2227989E+02 (-0.3387614E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0308253 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30800.34626934
-exchange EXHF = 3166.38063063
-V(xc)+E(xc) XCENC = 2855.79425773
PAW double counting = 192929.11293261 -192348.83093020
entropy T*S EENTRO = 0.02567404
eigenvalues EBANDS = -10024.44137726
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1854.99764152 eV
energy without entropy = -1855.02331556 energy(sigma->0) = -1855.00619953
exchange ACFDT corr. = 0.00021142 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2658896E+01 (-0.3762156E+02)
number of electron 1098.0000408 magnetization
augmentation part 84.0843050 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30786.11017000
-exchange EXHF = 3166.03602854
-V(xc)+E(xc) XCENC = 2855.68359309
PAW double counting = 192904.99487961 -192324.64365756
entropy T*S EENTRO = 0.01817809
eigenvalues EBANDS = -10040.96437025
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.65653704 eV
energy without entropy = -1857.67471513 energy(sigma->0) = -1857.66259640
exchange ACFDT corr. = 0.12605274 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2449402E+02 (-0.9790566E+01)
number of electron 1098.0000433 magnetization
augmentation part 84.0374418 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30742.42241199
-exchange EXHF = 3168.05839248
-V(xc)+E(xc) XCENC = 2856.73784204
PAW double counting = 192914.82122372 -192334.81952110
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -10062.87770476
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1833.16251602 eV
energy without entropy = -1833.17411183 energy(sigma->0) = -1833.16638129
exchange ACFDT corr. = 0.05818428 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2290573E+02 (-0.2129123E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0289677 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30796.01626672
-exchange EXHF = 3166.29786093
-V(xc)+E(xc) XCENC = 2855.76225077
PAW double counting = 192887.89988511 -192307.61857397
entropy T*S EENTRO = 0.02672770
eigenvalues EBANDS = -10029.72648187
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.06824442 eV
energy without entropy = -1856.09497212 energy(sigma->0) = -1856.07715366
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1344464E+01 (-0.4730543E+01)
number of electron 1098.0000408 magnetization
augmentation part 84.0822774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30786.50875038
-exchange EXHF = 3165.98296430
-V(xc)+E(xc) XCENC = 2855.66148586
PAW double counting = 192874.32193144 -192293.96390000
entropy T*S EENTRO = 0.01173654
eigenvalues EBANDS = -10040.25465267
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.41270826 eV
energy without entropy = -1857.42444479 energy(sigma->0) = -1857.41662044
exchange ACFDT corr. = 0.24266213 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2346268E+02 (-0.8067232E+01)
number of electron 1098.0000433 magnetization
augmentation part 84.0386206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30742.23838537
-exchange EXHF = 3168.01576690
-V(xc)+E(xc) XCENC = 2856.72510810
PAW double counting = 192890.57649992 -192310.56010161
entropy T*S EENTRO = 0.01159610
eigenvalues EBANDS = -10063.80213351
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1833.95002353 eV
energy without entropy = -1833.96161963 energy(sigma->0) = -1833.95388890
exchange ACFDT corr. = 0.00100401 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2243283E+02 (-0.2051195E+01)
number of electron 1098.0000431 magnetization
augmentation part 84.0239071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30796.12765791
-exchange EXHF = 3166.33030574
-V(xc)+E(xc) XCENC = 2855.78015104
PAW double counting = 192867.01354675 -192286.73303207
entropy T*S EENTRO = -0.04748406
eigenvalues EBANDS = -10029.97924566
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.38285050 eV
energy without entropy = -1856.33536644 energy(sigma->0) = -1856.36702248
exchange ACFDT corr. = 0.00000167 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1974066E+01 (-0.1977496E+02)
number of electron 1098.0000408 magnetization
augmentation part 84.0775144 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30776.12810338
-exchange EXHF = 3164.92057651
-V(xc)+E(xc) XCENC = 2855.62318460
PAW double counting = 192862.72856389 -192282.26733113
entropy T*S EENTRO = 0.01162114
eigenvalues EBANDS = -10050.50780849
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.35691657 eV
energy without entropy = -1858.36853772 energy(sigma->0) = -1858.36079029
exchange ACFDT corr. = -0.28734927 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2287840E+02 (-0.6825732E+01)
number of electron 1098.0000432 magnetization
augmentation part 84.0374756 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30742.02305204
-exchange EXHF = 3167.96258980
-V(xc)+E(xc) XCENC = 2856.68770276
PAW double counting = 192879.99834679 -192299.95790780
entropy T*S EENTRO = 0.01885611
eigenvalues EBANDS = -10065.47930551
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1835.47851936 eV
energy without entropy = -1835.49737547 energy(sigma->0) = -1835.48480473
exchange ACFDT corr. = 0.00016784 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2004446E+02 (-0.2703572E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0342208 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30801.08527937
-exchange EXHF = 3166.47779036
-V(xc)+E(xc) XCENC = 2855.82323596
PAW double counting = 192858.66129250 -192278.39164012
entropy T*S EENTRO = 0.01448677
eigenvalues EBANDS = -10024.34871773
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1855.52297678 eV
energy without entropy = -1855.53746355 energy(sigma->0) = -1855.52780570
exchange ACFDT corr. = 0.06401011 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2257131E+01 (-0.2256773E+01)
number of electron 1098.0000409 magnetization
augmentation part 84.0722324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30786.21456378
-exchange EXHF = 3166.07956504
-V(xc)+E(xc) XCENC = 2855.74930247
PAW double counting = 192851.12839865 -192270.78583942
entropy T*S EENTRO = 0.02521163
eigenvalues EBANDS = -10041.07294305
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.78010781 eV
energy without entropy = -1857.80531944 energy(sigma->0) = -1857.78851169
exchange ACFDT corr. = 0.03518392 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2234822E+02 ( 0.9340075E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0392192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30740.97376909
-exchange EXHF = 3167.83815526
-V(xc)+E(xc) XCENC = 2856.63484535
PAW double counting = 192872.19302857 -192292.13060037
entropy T*S EENTRO = 0.01159783
eigenvalues EBANDS = -10066.34024314
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1835.43188629 eV
energy without entropy = -1835.44348412 energy(sigma->0) = -1835.43575224
exchange ACFDT corr. = 0.24747207 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2127546E+02 (-0.1750454E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0262643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30794.39881747
-exchange EXHF = 3166.28240611
-V(xc)+E(xc) XCENC = 2855.78682708
PAW double counting = 192851.35052950 -192271.06525575
entropy T*S EENTRO = -0.03917346
eigenvalues EBANDS = -10031.99612006
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.70734725 eV
energy without entropy = -1856.66817379 energy(sigma->0) = -1856.69428943
exchange ACFDT corr. = 0.00001087 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2043089E+01 ( 0.2651612E+00)
number of electron 1098.0000411 magnetization
augmentation part 84.0618007 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30773.57997238
-exchange EXHF = 3165.02987127
-V(xc)+E(xc) XCENC = 2855.64478172
PAW double counting = 192850.80445630 -192270.35821124
entropy T*S EENTRO = -0.00545943
eigenvalues EBANDS = -10053.57367398
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.75043627 eV
energy without entropy = -1858.74497685 energy(sigma->0) = -1858.74861646
exchange ACFDT corr. = -0.16826368 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1962191E+02 (-0.4967616E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0395388 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30734.31010212
-exchange EXHF = 3167.16681676
-V(xc)+E(xc) XCENC = 2856.44616106
PAW double counting = 192866.92984669 -192286.78268745
entropy T*S EENTRO = 0.04939125
eigenvalues EBANDS = -10075.89458316
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.12852215 eV
energy without entropy = -1839.17791340 energy(sigma->0) = -1839.14498590
exchange ACFDT corr. = -0.12573937 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1658399E+02 (-0.1961359E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0320461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30803.44655937
-exchange EXHF = 3166.70144019
-V(xc)+E(xc) XCENC = 2855.83762003
PAW double counting = 192850.09210087 -192269.85504176
entropy T*S EENTRO = 0.03001570
eigenvalues EBANDS = -10022.41294538
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1855.71250866 eV
energy without entropy = -1855.74252436 energy(sigma->0) = -1855.72251389
exchange ACFDT corr. = 0.38091927 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1902609E+01 ( 0.2534909E+01)
number of electron 1098.0000413 magnetization
augmentation part 84.0572116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.07364874
-exchange EXHF = 3166.01183063
-V(xc)+E(xc) XCENC = 2855.70488464
PAW double counting = 192842.67080530 -192262.32740711
entropy T*S EENTRO = -0.04395644
eigenvalues EBANDS = -10036.95308311
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.61511719 eV
energy without entropy = -1857.57116075 energy(sigma->0) = -1857.60046505
exchange ACFDT corr. = 0.29938776 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1670175E+02 (-0.4154699E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0366496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30727.83968576
-exchange EXHF = 3166.54007122
-V(xc)+E(xc) XCENC = 2856.32214873
PAW double counting = 192860.03299130 -192279.82090655
entropy T*S EENTRO = 0.01180794
eigenvalues EBANDS = -10083.42551455
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.91336655 eV
energy without entropy = -1840.92517449 energy(sigma->0) = -1840.91730253
exchange ACFDT corr. = -0.49181733 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1653093E+02 (-0.1401953E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0192750 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30793.09895882
-exchange EXHF = 3166.23787062
-V(xc)+E(xc) XCENC = 2855.74871499
PAW double counting = 192840.23396917 -192259.92951388
entropy T*S EENTRO = -0.08119816
eigenvalues EBANDS = -10033.96966932
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.44429380 eV
energy without entropy = -1857.36309564 energy(sigma->0) = -1857.41722775
exchange ACFDT corr. = 0.00157398 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1375665E+01 (-0.3692228E+01)
number of electron 1098.0000414 magnetization
augmentation part 84.0518946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30765.43540764
-exchange EXHF = 3164.73635427
-V(xc)+E(xc) XCENC = 2855.61605460
PAW double counting = 192843.66767994 -192263.15654513
entropy T*S EENTRO = -0.04318828
eigenvalues EBANDS = -10061.48838223
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.81995885 eV
energy without entropy = -1858.77677057 energy(sigma->0) = -1858.80556276
exchange ACFDT corr. = -0.67325361 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1837507E+02 (-0.3303705E+02)
number of electron 1098.0000432 magnetization
augmentation part 84.0326663 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30732.69009430
-exchange EXHF = 3166.51546229
-V(xc)+E(xc) XCENC = 2856.32557880
PAW double counting = 192856.59510177 -192276.35455116
entropy T*S EENTRO = 0.04758638
eigenvalues EBANDS = -10078.11468477
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.44489015 eV
energy without entropy = -1840.49247653 energy(sigma->0) = -1840.46075227
exchange ACFDT corr. = -0.45673386 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1495467E+02 (-0.3731362E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0262147 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30807.13539648
-exchange EXHF = 3166.78671289
-V(xc)+E(xc) XCENC = 2855.85966371
PAW double counting = 192840.35339679 -192260.08134650
entropy T*S EENTRO = 0.02768083
eigenvalues EBANDS = -10018.55166338
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1855.39956108 eV
energy without entropy = -1855.42724191 energy(sigma->0) = -1855.40878802
exchange ACFDT corr. = 0.35138426 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2364746E+01 ( 0.6832132E+01)
number of electron 1098.0000419 magnetization
augmentation part 84.0383248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30788.88799285
-exchange EXHF = 3166.02743582
-V(xc)+E(xc) XCENC = 2855.70748088
PAW double counting = 192833.81390066 -192253.42903470
entropy T*S EENTRO = -0.07897130
eigenvalues EBANDS = -10038.34526344
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.76430730 eV
energy without entropy = -1857.68533600 energy(sigma->0) = -1857.73798353
exchange ACFDT corr. = 0.24300656 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1279454E+02 ( 0.4062715E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0294372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30713.09327593
-exchange EXHF = 3165.28117480
-V(xc)+E(xc) XCENC = 2856.03797101
PAW double counting = 192848.30560990 -192267.91301492
entropy T*S EENTRO = 0.01427918
eigenvalues EBANDS = -10100.83074627
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1844.96976721 eV
energy without entropy = -1844.98404638 energy(sigma->0) = -1844.97452693
exchange ACFDT corr. = -0.69141591 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1296140E+02 (-0.8072554E+00)
number of electron 1098.0000438 magnetization
augmentation part 84.0065561 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30792.86721519
-exchange EXHF = 3166.19043064
-V(xc)+E(xc) XCENC = 2855.75543321
PAW double counting = 192826.35297994 -192245.98201711
entropy T*S EENTRO = -0.07566921
eigenvalues EBANDS = -10034.71654782
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.93117166 eV
energy without entropy = -1857.85550245 energy(sigma->0) = -1857.90594859
exchange ACFDT corr. = 0.02488246 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6212304E+00 (-0.5310612E+02)
number of electron 1098.0000410 magnetization
augmentation part 84.0533671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30760.66225111
-exchange EXHF = 3164.63012912
-V(xc)+E(xc) XCENC = 2855.62633760
PAW double counting = 192833.93274185 -192253.33301145
entropy T*S EENTRO = 0.00087016
eigenvalues EBANDS = -10064.74970359
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.30994127 eV
energy without entropy = -1857.31081143 energy(sigma->0) = -1857.31023133
exchange ACFDT corr. = -0.65383689 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2110382E+02 (-0.7462132E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0269338 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30743.80549099
-exchange EXHF = 3167.52727460
-V(xc)+E(xc) XCENC = 2856.56240731
PAW double counting = 192852.14163827 -192271.95727484
entropy T*S EENTRO = 0.05015114
eigenvalues EBANDS = -10063.99703302
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1836.20612301 eV
energy without entropy = -1836.25627415 energy(sigma->0) = -1836.22284006
exchange ACFDT corr. = -0.22156281 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1869855E+02 (-0.3521986E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0228455 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30811.31118751
-exchange EXHF = 3166.92071898
-V(xc)+E(xc) XCENC = 2855.92002594
PAW double counting = 192827.01814480 -192246.70675620
entropy T*S EENTRO = 0.01659093
eigenvalues EBANDS = -10014.11725650
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1854.90467384 eV
energy without entropy = -1854.92126477 energy(sigma->0) = -1854.91020415
exchange ACFDT corr. = 0.37289777 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2820714E+01 (-0.2215825E+01)
number of electron 1098.0000420 magnetization
augmentation part 84.0384117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.12755576
-exchange EXHF = 3166.14998330
-V(xc)+E(xc) XCENC = 2855.76656353
PAW double counting = 192821.21482331 -192240.79742598
entropy T*S EENTRO = -0.09259321
eigenvalues EBANDS = -10037.26985290
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.72538806 eV
energy without entropy = -1857.63279485 energy(sigma->0) = -1857.69452366
exchange ACFDT corr. = 0.06119337 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8031390E+01 (-0.1691069E+03)
number of electron 1098.0000436 magnetization
augmentation part 84.0235012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30728.58637684
-exchange EXHF = 3165.47421889
-V(xc)+E(xc) XCENC = 2856.07672594
PAW double counting = 192832.95798903 -192252.55140718
entropy T*S EENTRO = 0.03150847
eigenvalues EBANDS = -10090.29403984
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1849.69399769 eV
energy without entropy = -1849.72550616 energy(sigma->0) = -1849.70450052
exchange ACFDT corr. = -0.87839769 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9009679E+01 (-0.2265670E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0118665 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30785.48566512
-exchange EXHF = 3166.03483431
-V(xc)+E(xc) XCENC = 2855.74459804
PAW double counting = 192821.17415326 -192240.73979979
entropy T*S EENTRO = 0.04607881
eigenvalues EBANDS = -10042.78479187
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.70367719 eV
energy without entropy = -1858.74975601 energy(sigma->0) = -1858.71903680
exchange ACFDT corr. = 0.21352389 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1040610E+01 ( 0.1623905E+01)
number of electron 1098.0000409 magnetization
augmentation part 84.0605039 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30775.39803165
-exchange EXHF = 3165.58176468
-V(xc)+E(xc) XCENC = 2855.65200647
PAW double counting = 192820.21998846 -192239.69256594
entropy T*S EENTRO = 0.03813049
eigenvalues EBANDS = -10053.47501312
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.74428679 eV
energy without entropy = -1859.78241728 energy(sigma->0) = -1859.75699695
exchange ACFDT corr. = 0.40879144 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2376275E+02 (-0.5666988E+01)
number of electron 1098.0000433 magnetization
augmentation part 84.0285641 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30742.92735111
-exchange EXHF = 3167.99540702
-V(xc)+E(xc) XCENC = 2856.66384041
PAW double counting = 192849.19642535 -192269.04999019
entropy T*S EENTRO = 0.01160616
eigenvalues EBANDS = -10065.21948557
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1835.98153809 eV
energy without entropy = -1835.99314425 energy(sigma->0) = -1835.98540681
exchange ACFDT corr. = 0.24021527 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2096174E+02 (-0.2172941E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0222543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30800.88523628
-exchange EXHF = 3166.46143154
-V(xc)+E(xc) XCENC = 2855.85274876
PAW double counting = 192826.00893044 -192245.64771077
entropy T*S EENTRO = 0.02320094
eigenvalues EBANDS = -10026.06653615
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.94328080 eV
energy without entropy = -1856.96648174 energy(sigma->0) = -1856.95101444
exchange ACFDT corr. = 0.00005771 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1823346E+01 (-0.1917826E+01)
number of electron 1098.0000422 magnetization
augmentation part 84.0383727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30784.50934193
-exchange EXHF = 3166.01581077
-V(xc)+E(xc) XCENC = 2855.72755804
PAW double counting = 192822.35769653 -192241.92223727
entropy T*S EENTRO = -0.04699422
eigenvalues EBANDS = -10043.78079943
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.76662684 eV
energy without entropy = -1858.71963263 energy(sigma->0) = -1858.75096210
exchange ACFDT corr. = 0.20765111 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4425439E+01 (-0.1103914E+03)
number of electron 1098.0000436 magnetization
augmentation part 84.0173694 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.05871825
-exchange EXHF = 3165.67346108
-V(xc)+E(xc) XCENC = 2856.01146664
PAW double counting = 192827.73592593 -192247.33079953
entropy T*S EENTRO = 0.02549573
eigenvalues EBANDS = -10084.64701521
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1854.34118806 eV
energy without entropy = -1854.36668378 energy(sigma->0) = -1854.34968663
exchange ACFDT corr. = -0.40392707 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4935385E+01 (-0.1219073E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0073060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.57978941
-exchange EXHF = 3165.84929805
-V(xc)+E(xc) XCENC = 2855.67982292
PAW double counting = 192822.17772158 -192241.71059222
entropy T*S EENTRO = 0.01657672
eigenvalues EBANDS = -10046.04001542
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.27657327 eV
energy without entropy = -1859.29314999 energy(sigma->0) = -1859.28209884
exchange ACFDT corr. = 0.22260409 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8073893E+00 ( 0.2979220E+01)
number of electron 1098.0000409 magnetization
augmentation part 84.0597712 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30765.14584826
-exchange EXHF = 3165.33672058
-V(xc)+E(xc) XCENC = 2855.59203574
PAW double counting = 192821.11287551 -192240.56104347
entropy T*S EENTRO = 0.04930028
eigenvalues EBANDS = -10063.75676484
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1860.08396253 eV
energy without entropy = -1860.13326281 energy(sigma->0) = -1860.10039595
exchange ACFDT corr. = 0.07244402 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2447508E+02 (-0.5616452E+01)
number of electron 1098.0000433 magnetization
augmentation part 84.0230925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30742.34407909
-exchange EXHF = 3168.06903545
-V(xc)+E(xc) XCENC = 2856.64931630
PAW double counting = 192848.89750313 -192268.74795048
entropy T*S EENTRO = 0.01296241
eigenvalues EBANDS = -10065.50349557
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1835.60888447 eV
energy without entropy = -1835.62184688 energy(sigma->0) = -1835.61320527
exchange ACFDT corr. = 0.40013012 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2195954E+02 (-0.9148721E+00)
number of electron 1098.0000436 magnetization
augmentation part 84.0154591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30796.80638534
-exchange EXHF = 3166.33763000
-V(xc)+E(xc) XCENC = 2855.81916040
PAW double counting = 192820.52264153 -192240.11567131
entropy T*S EENTRO = 0.02961535
eigenvalues EBANDS = -10030.66025127
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.56842809 eV
energy without entropy = -1857.59804343 energy(sigma->0) = -1857.57829987
exchange ACFDT corr. = 0.01234026 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1580575E+01 (-0.1779124E+01)
number of electron 1098.0000413 magnetization
augmentation part 84.0557596 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30781.47929252
-exchange EXHF = 3165.89020336
-V(xc)+E(xc) XCENC = 2855.70718388
PAW double counting = 192817.33010285 -192236.84056832
entropy T*S EENTRO = 0.04347161
eigenvalues EBANDS = -10047.10773349
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.14900340 eV
energy without entropy = -1859.19247501 energy(sigma->0) = -1859.16349393
exchange ACFDT corr. = 0.21443380 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2197611E+02 (-0.4691303E+02)
number of electron 1098.0000434 magnetization
augmentation part 84.0284483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30740.07898735
-exchange EXHF = 3167.57813894
-V(xc)+E(xc) XCENC = 2856.52252661
PAW double counting = 192844.31511688 -192264.11271085
entropy T*S EENTRO = 0.01249282
eigenvalues EBANDS = -10068.76193547
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1837.17289413 eV
energy without entropy = -1837.18538695 energy(sigma->0) = -1837.17705840
exchange ACFDT corr. = 0.46845785 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1987897E+02 (-0.1175321E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0262683 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30797.76679047
-exchange EXHF = 3166.40215127
-V(xc)+E(xc) XCENC = 2855.83503611
PAW double counting = 192821.23834359 -192240.86912089
entropy T*S EENTRO = 0.03149100
eigenvalues EBANDS = -10029.22546056
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.05186263 eV
energy without entropy = -1857.08335363 energy(sigma->0) = -1857.06235963
exchange ACFDT corr. = 0.00642051 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1332631E+01 (-0.1822959E+01)
number of electron 1098.0000414 magnetization
augmentation part 84.0540244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30788.24377981
-exchange EXHF = 3166.11381154
-V(xc)+E(xc) XCENC = 2855.75559806
PAW double counting = 192819.09993148 -192238.68911061
entropy T*S EENTRO = 0.04231426
eigenvalues EBANDS = -10039.77392065
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.38449349 eV
energy without entropy = -1858.42680775 energy(sigma->0) = -1858.39859825
exchange ACFDT corr. = 0.29802636 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1932403E+02 (-0.3745513E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0260141 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30732.03657596
-exchange EXHF = 3167.19831665
-V(xc)+E(xc) XCENC = 2856.39667786
PAW double counting = 192844.92346981 -192264.69125969
entropy T*S EENTRO = 0.01490668
eigenvalues EBANDS = -10078.21488967
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.06046124 eV
energy without entropy = -1839.07536792 energy(sigma->0) = -1839.06543014
exchange ACFDT corr. = 0.40531741 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1881311E+02 (-0.1837667E+00)
number of electron 1098.0000437 magnetization
augmentation part 84.0139728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30789.93989594
-exchange EXHF = 3166.17031509
-V(xc)+E(xc) XCENC = 2855.75935356
PAW double counting = 192820.56611759 -192240.16843549
entropy T*S EENTRO = 0.00348649
eigenvalues EBANDS = -10037.59742237
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.87357539 eV
energy without entropy = -1857.87706187 energy(sigma->0) = -1857.87473755
exchange ACFDT corr. = 0.02809097 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1725153E+01 (-0.6566172E+00)
number of electron 1098.0000416 magnetization
augmentation part 84.0471012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30772.92989772
-exchange EXHF = 3165.43334986
-V(xc)+E(xc) XCENC = 2855.65002352
PAW double counting = 192821.55138676 -192241.03035526
entropy T*S EENTRO = -0.00077166
eigenvalues EBANDS = -10055.59820707
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.59872792 eV
energy without entropy = -1859.59795627 energy(sigma->0) = -1859.59847070
exchange ACFDT corr. = -0.03420319 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1769057E+02 (-0.3083130E+02)
number of electron 1098.0000434 magnetization
augmentation part 84.0273272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30728.04477017
-exchange EXHF = 3166.65012237
-V(xc)+E(xc) XCENC = 2856.29015395
PAW double counting = 192840.53564766 -192260.22255524
entropy T*S EENTRO = 0.03006517
eigenvalues EBANDS = -10084.43747042
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1841.90815800 eV
energy without entropy = -1841.93822317 energy(sigma->0) = -1841.91817972
exchange ACFDT corr. = -0.00071968 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1472231E+02 (-0.3995198E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0215263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30802.75863060
-exchange EXHF = 3166.57758108
-V(xc)+E(xc) XCENC = 2855.87288195
PAW double counting = 192820.47780483 -192240.11570993
entropy T*S EENTRO = 0.03465280
eigenvalues EBANDS = -10024.03594288
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.63046487 eV
energy without entropy = -1856.66511768 energy(sigma->0) = -1856.64201581
exchange ACFDT corr. = 0.10303437 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1367125E+01 ( 0.6560455E+01)
number of electron 1098.0000417 magnetization
augmentation part 84.0516942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30789.07847088
-exchange EXHF = 3166.04486538
-V(xc)+E(xc) XCENC = 2855.75689689
PAW double counting = 192816.13066659 -192235.68536827
entropy T*S EENTRO = 0.03716742
eigenvalues EBANDS = -10038.52231762
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.99758961 eV
energy without entropy = -1858.03475703 energy(sigma->0) = -1858.00997875
exchange ACFDT corr. = 0.31829740 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1876233E+02 (-0.2385023E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0247736 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30737.92470917
-exchange EXHF = 3167.28975467
-V(xc)+E(xc) XCENC = 2856.38544453
PAW double counting = 192841.26700524 -192261.00197202
entropy T*S EENTRO = 0.01313341
eigenvalues EBANDS = -10072.60943376
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.23525759 eV
energy without entropy = -1839.24839100 energy(sigma->0) = -1839.23963539
exchange ACFDT corr. = 0.20932947 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1862466E+02 (-0.7188099E+00)
number of electron 1098.0000437 magnetization
augmentation part 84.0195496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30792.02260062
-exchange EXHF = 3166.21825674
-V(xc)+E(xc) XCENC = 2855.78166665
PAW double counting = 192817.86238213 -192237.45765420
entropy T*S EENTRO = 0.03000064
eigenvalues EBANDS = -10035.57659135
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.85992174 eV
energy without entropy = -1857.88992239 energy(sigma->0) = -1857.86992196
exchange ACFDT corr. = 0.01204050 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1045153E+01 (-0.1499102E+01)
number of electron 1098.0000419 magnetization
augmentation part 84.0504405 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30784.43284904
-exchange EXHF = 3165.93225287
-V(xc)+E(xc) XCENC = 2855.71462347
PAW double counting = 192816.82954107 -192236.37046818
entropy T*S EENTRO = 0.04903278
eigenvalues EBANDS = -10043.92966083
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.90507449 eV
energy without entropy = -1858.95410727 energy(sigma->0) = -1858.92141875
exchange ACFDT corr. = 0.28417076 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1934856E+02 (-0.1503122E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0267026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.68963598
-exchange EXHF = 3167.27730138
-V(xc)+E(xc) XCENC = 2856.34583447
PAW double counting = 192841.61052727 -192261.34001437
entropy T*S EENTRO = 0.01166602
eigenvalues EBANDS = -10071.13104265
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.55651160 eV
energy without entropy = -1839.56817762 energy(sigma->0) = -1839.56040027
exchange ACFDT corr. = 0.40196888 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1782202E+02 (-0.1429996E+01)
number of electron 1098.0000433 magnetization
augmentation part 84.0141665 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30795.66579264
-exchange EXHF = 3166.35494447
-V(xc)+E(xc) XCENC = 2855.81192175
PAW double counting = 192821.03896262 -192240.66299746
entropy T*S EENTRO = -0.03706122
eigenvalues EBANDS = -10031.58872424
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.37853398 eV
energy without entropy = -1857.34147277 energy(sigma->0) = -1857.36618024
exchange ACFDT corr. = 0.00042850 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2130379E+01 (-0.1363184E+01)
number of electron 1098.0000419 magnetization
augmentation part 84.0483526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30756.99066491
-exchange EXHF = 3165.24739425
-V(xc)+E(xc) XCENC = 2855.66415638
PAW double counting = 192820.84754742 -192240.31503917
entropy T*S EENTRO = 0.03569402
eigenvalues EBANDS = -10071.24673113
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.50891287 eV
energy without entropy = -1859.54460689 energy(sigma->0) = -1859.52081087
exchange ACFDT corr. = -0.41019336 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1854713E+02 ( 0.1204903E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0276547 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30738.85078438
-exchange EXHF = 3167.07371497
-V(xc)+E(xc) XCENC = 2856.31308881
PAW double counting = 192838.92768186 -192258.62464503
entropy T*S EENTRO = 0.04375421
eigenvalues EBANDS = -10073.15801396
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.96177821 eV
energy without entropy = -1841.00553242 energy(sigma->0) = -1840.97636295
exchange ACFDT corr. = 0.22234876 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1571064E+02 (-0.2962899E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0205107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30801.73983820
-exchange EXHF = 3166.66857057
-V(xc)+E(xc) XCENC = 2855.86790111
PAW double counting = 192819.93748911 -192239.58696170
entropy T*S EENTRO = 0.02811245
eigenvalues EBANDS = -10025.18482035
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.67241975 eV
energy without entropy = -1856.70053220 energy(sigma->0) = -1856.68179057
exchange ACFDT corr. = 0.29986888 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2166507E+01 (-0.4037537E+01)
number of electron 1098.0000420 magnetization
augmentation part 84.0466824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30784.28656560
-exchange EXHF = 3166.04466488
-V(xc)+E(xc) XCENC = 2855.73837683
PAW double counting = 192816.46872386 -192236.01958133
entropy T*S EENTRO = 0.04018928
eigenvalues EBANDS = -10044.13414302
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.83892642 eV
energy without entropy = -1858.87911569 energy(sigma->0) = -1858.85232284
exchange ACFDT corr. = 0.28615307 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1723479E+02 (-0.1512035E+02)
number of electron 1098.0000436 magnetization
augmentation part 84.0246946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.54557225
-exchange EXHF = 3166.98816734
-V(xc)+E(xc) XCENC = 2856.28412281
PAW double counting = 192838.46703067 -192258.15361159
entropy T*S EENTRO = 0.01160962
eigenvalues EBANDS = -10073.00594689
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1841.60413514 eV
energy without entropy = -1841.61574475 energy(sigma->0) = -1841.60800501
exchange ACFDT corr. = 0.54093335 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1614579E+02 (-0.1414850E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0184445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30793.19660478
-exchange EXHF = 3166.26834888
-V(xc)+E(xc) XCENC = 2855.80368986
PAW double counting = 192818.63518014 -192238.23251169
entropy T*S EENTRO = 0.04093463
eigenvalues EBANDS = -10034.36112091
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.74992337 eV
energy without entropy = -1857.79085800 energy(sigma->0) = -1857.76356825
exchange ACFDT corr. = 0.00006440 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1439704E+01 ( 0.4743013E+00)
number of electron 1098.0000420 magnetization
augmentation part 84.0495426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30776.64892446
-exchange EXHF = 3165.95261972
-V(xc)+E(xc) XCENC = 2855.72086295
PAW double counting = 192816.48324743 -192236.01514212
entropy T*S EENTRO = 0.03530170
eigenvalues EBANDS = -10052.04471073
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.18962708 eV
energy without entropy = -1859.22492877 energy(sigma->0) = -1859.20139431
exchange ACFDT corr. = 0.44432174 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1890146E+02 (-0.1561425E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0255118 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.94511158
-exchange EXHF = 3167.22629221
-V(xc)+E(xc) XCENC = 2856.33758290
PAW double counting = 192839.45412760 -192259.15990081
entropy T*S EENTRO = 0.01162014
eigenvalues EBANDS = -10071.55794017
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.28816266 eV
energy without entropy = -1840.29978280 energy(sigma->0) = -1840.29203604
exchange ACFDT corr. = 0.39681980 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1738348E+02 (-0.1422549E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0128162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30794.53570448
-exchange EXHF = 3166.29651462
-V(xc)+E(xc) XCENC = 2855.81832032
PAW double counting = 192819.24796293 -192238.84944808
entropy T*S EENTRO = 0.04531519
eigenvalues EBANDS = -10032.98239451
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.67164357 eV
energy without entropy = -1857.71695875 energy(sigma->0) = -1857.68674863
exchange ACFDT corr. = 0.00013760 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1584686E+01 (-0.4099290E+00)
number of electron 1098.0000420 magnetization
augmentation part 84.0507619 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30778.82399706
-exchange EXHF = 3165.60754853
-V(xc)+E(xc) XCENC = 2855.68786256
PAW double counting = 192820.31187166 -192239.79291669
entropy T*S EENTRO = 0.01191173
eigenvalues EBANDS = -10049.61349950
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.25632980 eV
energy without entropy = -1859.26824154 energy(sigma->0) = -1859.26030038
exchange ACFDT corr. = 0.53547178 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2004109E+02 (-0.4941543E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0278037 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30738.62362615
-exchange EXHF = 3167.36676980
-V(xc)+E(xc) XCENC = 2856.36902444
PAW double counting = 192841.80284922 -192261.51972802
entropy T*S EENTRO = 0.01381444
eigenvalues EBANDS = -10071.94392982
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.21524330 eV
energy without entropy = -1839.22905773 energy(sigma->0) = -1839.21984811
exchange ACFDT corr. = 0.00243340 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1771247E+02 (-0.1867093E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0224152 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30799.32958726
-exchange EXHF = 3166.47739876
-V(xc)+E(xc) XCENC = 2855.86497566
PAW double counting = 192821.27144724 -192240.90258831
entropy T*S EENTRO = 0.03321935
eigenvalues EBANDS = -10027.64466151
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.92771550 eV
energy without entropy = -1856.96093485 energy(sigma->0) = -1856.93878862
exchange ACFDT corr. = 0.01753659 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1863437E+01 ( 0.7153466E+00)
number of electron 1098.0000420 magnetization
augmentation part 84.0518006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30781.28222133
-exchange EXHF = 3166.11856453
-V(xc)+E(xc) XCENC = 2855.76289751
PAW double counting = 192817.15076681 -192236.71203303
entropy T*S EENTRO = 0.02308395
eigenvalues EBANDS = -10047.18383164
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.79115228 eV
energy without entropy = -1858.81423623 energy(sigma->0) = -1858.79884693
exchange ACFDT corr. = 0.32761401 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1933372E+02 ( 0.4795840E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0251002 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30740.37861020
-exchange EXHF = 3167.43003464
-V(xc)+E(xc) XCENC = 2856.37456422
PAW double counting = 192840.25890405 -192259.97929813
entropy T*S EENTRO = 0.01164402
eigenvalues EBANDS = -10070.50759846
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.45743442 eV
energy without entropy = -1839.46907844 energy(sigma->0) = -1839.46131576
exchange ACFDT corr. = 0.17912163 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1842970E+02 (-0.1036365E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0179273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30791.04497629
-exchange EXHF = 3166.22795512
-V(xc)+E(xc) XCENC = 2855.79978253
PAW double counting = 192818.15545463 -192237.74552968
entropy T*S EENTRO = 0.05263072
eigenvalues EBANDS = -10036.61295299
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.88713716 eV
energy without entropy = -1857.93976788 energy(sigma->0) = -1857.90468073
exchange ACFDT corr. = 0.00028777 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9655563E+00 ( 0.3341579E+00)
number of electron 1098.0000419 magnetization
augmentation part 84.0530554 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.30728980
-exchange EXHF = 3165.94588522
-V(xc)+E(xc) XCENC = 2855.72303281
PAW double counting = 192817.81071818 -192237.33715189
entropy T*S EENTRO = 0.02277747
eigenvalues EBANDS = -10046.06200421
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.85269347 eV
energy without entropy = -1858.87547093 energy(sigma->0) = -1858.86028595
exchange ACFDT corr. = 0.44006856 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2040065E+02 (-0.3347133E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0295162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30737.26286447
-exchange EXHF = 3167.47446246
-V(xc)+E(xc) XCENC = 2856.38993435
PAW double counting = 192841.64073810 -192261.36840200
entropy T*S EENTRO = 0.01168016
eigenvalues EBANDS = -10072.67017381
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.45204240 eV
energy without entropy = -1838.46372256 energy(sigma->0) = -1838.45593579
exchange ACFDT corr. = 0.16777231 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1867886E+02 (-0.1582558E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0258603 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30798.11093366
-exchange EXHF = 3166.43845805
-V(xc)+E(xc) XCENC = 2855.85886826
PAW double counting = 192820.00531453 -192239.63716468
entropy T*S EENTRO = 0.01682320
eigenvalues EBANDS = -10029.01861556
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.13090739 eV
energy without entropy = -1857.14773059 energy(sigma->0) = -1857.13651512
exchange ACFDT corr. = 0.00052483 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1279480E+01 (-0.1774376E+01)
number of electron 1098.0000422 magnetization
augmentation part 84.0441045 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30787.14405836
-exchange EXHF = 3166.14047488
-V(xc)+E(xc) XCENC = 2855.77806244
PAW double counting = 192817.05095182 -192236.63036806
entropy T*S EENTRO = -0.04645029
eigenvalues EBANDS = -10040.94375897
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.41038756 eV
energy without entropy = -1858.36393727 energy(sigma->0) = -1858.39490413
exchange ACFDT corr. = 0.06400702 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1426322E+02 (-0.8987730E+02)
number of electron 1098.0000436 magnetization
augmentation part 84.0255443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30729.13272404
-exchange EXHF = 3166.23144908
-V(xc)+E(xc) XCENC = 2856.19570778
PAW double counting = 192837.10071616 -192256.72302878
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -10085.09431821
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1844.14716281 eV
energy without entropy = -1844.15876010 energy(sigma->0) = -1844.15102857
exchange ACFDT corr. = -0.53750983 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1396720E+02 (-0.1011173E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0127073 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.02910074
-exchange EXHF = 3166.21262199
-V(xc)+E(xc) XCENC = 2855.79689864
PAW double counting = 192816.39933074 -192235.98323258
entropy T*S EENTRO = 0.01129146
eigenvalues EBANDS = -10037.84396849
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.11436764 eV
energy without entropy = -1858.12565909 energy(sigma->0) = -1858.11813146
exchange ACFDT corr. = 0.00000804 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1344424E+01 (-0.2003603E+01)
number of electron 1098.0000420 magnetization
augmentation part 84.0519731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30775.37806214
-exchange EXHF = 3165.63789799
-V(xc)+E(xc) XCENC = 2855.68713499
PAW double counting = 192817.48616467 -192236.96079098
entropy T*S EENTRO = 0.02600150
eigenvalues EBANDS = -10053.26391352
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.45879204 eV
energy without entropy = -1859.48479354 energy(sigma->0) = -1859.46745921
exchange ACFDT corr. = -0.04954873 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2087132E+02 (-0.5514351E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0302980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30737.48782648
-exchange EXHF = 3167.39956924
-V(xc)+E(xc) XCENC = 2856.38297445
PAW double counting = 192839.69578335 -192259.40845674
entropy T*S EENTRO = 0.01202739
eigenvalues EBANDS = -10072.51700093
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.58747011 eV
energy without entropy = -1838.59949750 energy(sigma->0) = -1838.59147924
exchange ACFDT corr. = 0.27136139 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1821541E+02 (-0.1941703E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0253412 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30801.89077253
-exchange EXHF = 3166.53776049
-V(xc)+E(xc) XCENC = 2855.89185325
PAW double counting = 192819.55307864 -192239.19392187
entropy T*S EENTRO = 0.01676516
eigenvalues EBANDS = -10025.03438644
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.80287557 eV
energy without entropy = -1856.81964073 energy(sigma->0) = -1856.80846396
exchange ACFDT corr. = 0.00319225 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1580132E+01 (-0.1618227E+01)
number of electron 1098.0000420 magnetization
augmentation part 84.0513799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30788.23049427
-exchange EXHF = 3166.15138526
-V(xc)+E(xc) XCENC = 2855.78281944
PAW double counting = 192816.06876488 -192235.64503170
entropy T*S EENTRO = 0.05672657
eigenvalues EBANDS = -10039.84870197
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.38300768 eV
energy without entropy = -1858.43973426 energy(sigma->0) = -1858.40191654
exchange ACFDT corr. = 0.06925594 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1867645E+02 (-0.3223312E+02)
number of electron 1098.0000437 magnetization
augmentation part 84.0255770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30734.20614213
-exchange EXHF = 3167.14998963
-V(xc)+E(xc) XCENC = 2856.32637345
PAW double counting = 192839.60388625 -192259.30910004
entropy T*S EENTRO = 0.01210851
eigenvalues EBANDS = -10076.64978143
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.70656219 eV
energy without entropy = -1839.71867071 energy(sigma->0) = -1839.71059837
exchange ACFDT corr. = 0.45429834 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1829623E+02 (-0.9616547E+00)
number of electron 1098.0000436 magnetization
augmentation part 84.0093644 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.31977828
-exchange EXHF = 3166.20282282
-V(xc)+E(xc) XCENC = 2855.78788163
PAW double counting = 192817.04531189 -192236.63696720
entropy T*S EENTRO = 0.02121782
eigenvalues EBANDS = -10037.41565375
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.00278888 eV
energy without entropy = -1858.02400670 energy(sigma->0) = -1858.00986149
exchange ACFDT corr. = 0.00445208 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1284740E+01 (-0.2058237E+01)
number of electron 1098.0000423 magnetization
augmentation part 84.0366895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30769.69147460
-exchange EXHF = 3165.37901577
-V(xc)+E(xc) XCENC = 2855.64877006
PAW double counting = 192819.90443994 -192239.35292645
entropy T*S EENTRO = -0.03882347
eigenvalues EBANDS = -10058.51805650
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.28752845 eV
energy without entropy = -1859.24870499 energy(sigma->0) = -1859.27458730
exchange ACFDT corr. = 0.13638204 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1321922E+02 (-0.2618086E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0301120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30720.84394487
-exchange EXHF = 3165.74284240
-V(xc)+E(xc) XCENC = 2856.10863555
PAW double counting = 192833.70699014 -192253.26799849
entropy T*S EENTRO = 0.01236470
eigenvalues EBANDS = -10094.79749404
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1846.06830728 eV
energy without entropy = -1846.08067198 energy(sigma->0) = -1846.07242885
exchange ACFDT corr. = -0.45561936 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1035247E+02 (-0.2387951E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0233924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30806.22765073
-exchange EXHF = 3166.63318052
-V(xc)+E(xc) XCENC = 2855.92481469
PAW double counting = 192818.13502586 -192237.78091662
entropy T*S EENTRO = 0.02772855
eigenvalues EBANDS = -10020.43907889
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.42077495 eV
energy without entropy = -1856.44850350 energy(sigma->0) = -1856.43001780
exchange ACFDT corr. = 0.00578768 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1862013E+01 (-0.1606933E+01)
number of electron 1098.0000419 magnetization
augmentation part 84.0545299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30789.62620994
-exchange EXHF = 3166.15736614
-V(xc)+E(xc) XCENC = 2855.78258476
PAW double counting = 192811.64793962 -192231.21242080
entropy T*S EENTRO = 0.03504002
eigenvalues EBANDS = -10038.38126144
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.28278760 eV
energy without entropy = -1858.31782762 energy(sigma->0) = -1858.29446761
exchange ACFDT corr. = 0.25831770 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2037119E+02 (-0.9612235E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0272835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30741.68703286
-exchange EXHF = 3167.49724403
-V(xc)+E(xc) XCENC = 2856.41943299
PAW double counting = 192839.56295589 -192259.28942659
entropy T*S EENTRO = 0.01184305
eigenvalues EBANDS = -10067.77129871
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1837.91159972 eV
energy without entropy = -1837.92344278 energy(sigma->0) = -1837.91554741
exchange ACFDT corr. = 0.43535481 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2008502E+02 (-0.9727107E+00)
number of electron 1098.0000438 magnetization
augmentation part 84.0040366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30791.33409059
-exchange EXHF = 3166.24629969
-V(xc)+E(xc) XCENC = 2855.80487865
PAW double counting = 192814.82808265 -192234.42546497
entropy T*S EENTRO = -0.01965407
eigenvalues EBANDS = -10036.44965718
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.99662320 eV
energy without entropy = -1857.97696913 energy(sigma->0) = -1857.99007184
exchange ACFDT corr. = 0.00195582 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4572749E+00 (-0.1017351E+01)
number of electron 1098.0000424 magnetization
augmentation part 84.0267378 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30756.27142680
-exchange EXHF = 3164.89824367
-V(xc)+E(xc) XCENC = 2855.62850526
PAW double counting = 192822.50784063 -192241.89808120
entropy T*S EENTRO = -0.10406987
eigenvalues EBANDS = -10070.62081113
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.45389815 eV
energy without entropy = -1858.34982828 energy(sigma->0) = -1858.41920819
exchange ACFDT corr. = 0.01545047 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1132760E+02 (-0.1870241E+02)
number of electron 1098.0000429 magnetization
augmentation part 84.0244526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30717.59173021
-exchange EXHF = 3165.25033697
-V(xc)+E(xc) XCENC = 2856.03206259
PAW double counting = 192833.87701780 -192253.37212239
entropy T*S EENTRO = 0.03716495
eigenvalues EBANDS = -10098.53927884
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1847.12629845 eV
energy without entropy = -1847.16346340 energy(sigma->0) = -1847.13868677
exchange ACFDT corr. = -1.01738907 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8402627E+01 (-0.2312493E+01)
number of electron 1098.0000432 magnetization
augmentation part 84.0151122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30812.91888780
-exchange EXHF = 3166.90873559
-V(xc)+E(xc) XCENC = 2855.96809809
PAW double counting = 192820.84640615 -192240.50040255
entropy T*S EENTRO = 0.01537088
eigenvalues EBANDS = -10013.19152505
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1855.52892511 eV
energy without entropy = -1855.54429598 energy(sigma->0) = -1855.53404873
exchange ACFDT corr. = 0.24646307 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2962092E+01 (-0.1476715E-01)
number of electron 1098.0000419 magnetization
augmentation part 84.0506180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.82884084
-exchange EXHF = 3166.11309204
-V(xc)+E(xc) XCENC = 2855.76492473
PAW double counting = 192812.74453301 -192232.27599309
entropy T*S EENTRO = 0.02425062
eigenvalues EBANDS = -10037.34558898
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.49101674 eV
energy without entropy = -1858.51526736 energy(sigma->0) = -1858.49910028
exchange ACFDT corr. = 0.02291236 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2053058E+02 (-0.1902324E+02)
number of electron 1098.0000434 magnetization
augmentation part 84.0246104 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30740.96251350
-exchange EXHF = 3167.49626327
-V(xc)+E(xc) XCENC = 2856.40675010
PAW double counting = 192837.15697185 -192256.86641826
entropy T*S EENTRO = 0.01619053
eigenvalues EBANDS = -10068.53722628
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1837.96043670 eV
energy without entropy = -1837.97662723 energy(sigma->0) = -1837.96583354
exchange ACFDT corr. = 0.22708006 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1998176E+02 (-0.6489309E+00)
number of electron 1098.0000439 magnetization
augmentation part 84.0100252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30792.68613506
-exchange EXHF = 3166.23241350
-V(xc)+E(xc) XCENC = 2855.80288197
PAW double counting = 192815.60981939 -192235.19673704
entropy T*S EENTRO = 0.01071547
eigenvalues EBANDS = -10035.04211223
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.94219343 eV
energy without entropy = -1857.95290890 energy(sigma->0) = -1857.94576525
exchange ACFDT corr. = 0.05529758 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1596380E+01 ( 0.2337114E+00)
number of electron 1098.0000422 magnetization
augmentation part 84.0496044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30768.15870230
-exchange EXHF = 3165.28537036
-V(xc)+E(xc) XCENC = 2855.66037482
PAW double counting = 192818.75763124 -192238.19409882
entropy T*S EENTRO = 0.04649138
eigenvalues EBANDS = -10060.22134943
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.53857316 eV
energy without entropy = -1859.58506454 energy(sigma->0) = -1859.55407029
exchange ACFDT corr. = 0.01733793 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2067717E+02 ( 0.2719937E+02)
number of electron 1098.0000434 magnetization
augmentation part 84.0313897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30741.38176235
-exchange EXHF = 3167.45165181
-V(xc)+E(xc) XCENC = 2856.35871679
PAW double counting = 192840.74156264 -192260.45162110
entropy T*S EENTRO = 0.02113306
eigenvalues EBANDS = -10068.94792312
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.86139845 eV
energy without entropy = -1838.88253151 energy(sigma->0) = -1838.86844281
exchange ACFDT corr. = 0.39100634 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1700603E+02 (-0.2364704E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0250710 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30807.88863963
-exchange EXHF = 3166.76444708
-V(xc)+E(xc) XCENC = 2855.94498743
PAW double counting = 192823.69051900 -192243.36985960
entropy T*S EENTRO = 0.01791486
eigenvalues EBANDS = -10018.35149878
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1855.86742594 eV
energy without entropy = -1855.88534080 energy(sigma->0) = -1855.87339756
exchange ACFDT corr. = 0.08078348 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2511938E+01 ( 0.5308762E+00)
number of electron 1098.0000423 magnetization
augmentation part 84.0476185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30787.09505902
-exchange EXHF = 3166.18271299
-V(xc)+E(xc) XCENC = 2855.78457943
PAW double counting = 192817.37270041 -192236.95786638
entropy T*S EENTRO = 0.03309632
eigenvalues EBANDS = -10041.00583146
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.37936366 eV
energy without entropy = -1858.41245998 energy(sigma->0) = -1858.39039577
exchange ACFDT corr. = 0.07706765 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1811383E+02 ( 0.7984741E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0266744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30737.99506296
-exchange EXHF = 3167.15337712
-V(xc)+E(xc) XCENC = 2856.28426066
PAW double counting = 192840.00253634 -192259.69731705
entropy T*S EENTRO = 0.01327946
eigenvalues EBANDS = -10073.36790766
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.26553173 eV
energy without entropy = -1840.27881120 energy(sigma->0) = -1840.26995822
exchange ACFDT corr. = 0.19862622 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1760738E+02 (-0.7849254E+00)
number of electron 1098.0000438 magnetization
augmentation part 84.0139219 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.77313763
-exchange EXHF = 3166.23762039
-V(xc)+E(xc) XCENC = 2855.79640324
PAW double counting = 192818.02762562 -192237.63151273
entropy T*S EENTRO = 0.04961856
eigenvalues EBANDS = -10036.86467529
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.87291145 eV
energy without entropy = -1857.92253000 energy(sigma->0) = -1857.88945097
exchange ACFDT corr. = 0.01403704 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1548874E+01 (-0.3725539E+01)
number of electron 1098.0000423 magnetization
augmentation part 84.0493098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30772.08791593
-exchange EXHF = 3165.68148930
-V(xc)+E(xc) XCENC = 2855.67792930
PAW double counting = 192818.52063254 -192238.00590781
entropy T*S EENTRO = 0.01542925
eigenvalues EBANDS = -10056.57911646
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.42178500 eV
energy without entropy = -1859.43721425 energy(sigma->0) = -1859.42692808
exchange ACFDT corr. = 0.48566734 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1949423E+02 (-0.4821896E+01)
number of electron 1098.0000433 magnetization
augmentation part 84.0314184 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30737.95062764
-exchange EXHF = 3167.22290015
-V(xc)+E(xc) XCENC = 2856.31851114
PAW double counting = 192840.32847400 -192260.02439151
entropy T*S EENTRO = 0.01867337
eigenvalues EBANDS = -10073.15934073
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.92755984 eV
energy without entropy = -1839.94623321 energy(sigma->0) = -1839.93378430
exchange ACFDT corr. = 0.04319232 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1645657E+02 (-0.2253748E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0243574 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30804.95927127
-exchange EXHF = 3166.66598438
-V(xc)+E(xc) XCENC = 2855.92260885
PAW double counting = 192823.12803856 -192242.79272683
entropy T*S EENTRO = 0.05379902
eigenvalues EBANDS = -10021.68891753
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.38412496 eV
energy without entropy = -1856.43792398 energy(sigma->0) = -1856.40205797
exchange ACFDT corr. = 0.05766952 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2196032E+01 ( 0.3020865E+01)
number of electron 1098.0000422 magnetization
augmentation part 84.0518861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.20176764
-exchange EXHF = 3166.15885580
-V(xc)+E(xc) XCENC = 2855.77731306
PAW double counting = 192817.60639697 -192237.17743507
entropy T*S EENTRO = 0.01853128
eigenvalues EBANDS = -10046.11880446
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.58015682 eV
energy without entropy = -1858.59868810 energy(sigma->0) = -1858.58633391
exchange ACFDT corr. = 0.60955964 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1910522E+02 ( 0.3260462E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0269577 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.28464186
-exchange EXHF = 3167.36406380
-V(xc)+E(xc) XCENC = 2856.34689808
PAW double counting = 192840.01600719 -192259.72680356
entropy T*S EENTRO = 0.01190293
eigenvalues EBANDS = -10071.53047260
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.47493216 eV
energy without entropy = -1839.48683509 energy(sigma->0) = -1839.47889981
exchange ACFDT corr. = 0.08786326 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1848874E+02 (-0.8727260E+00)
number of electron 1098.0000437 magnetization
augmentation part 84.0185617 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.64169421
-exchange EXHF = 3166.23251045
-V(xc)+E(xc) XCENC = 2855.80720086
PAW double counting = 192817.92520492 -192237.52148107
entropy T*S EENTRO = 0.05652901
eigenvalues EBANDS = -10037.09879767
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.96366829 eV
energy without entropy = -1858.02019731 energy(sigma->0) = -1857.98251130
exchange ACFDT corr. = 0.00210420 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7011254E+00 ( 0.3282755E+01)
number of electron 1098.0000422 magnetization
augmentation part 84.0529158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.06200996
-exchange EXHF = 3165.90710232
-V(xc)+E(xc) XCENC = 2855.72888662
PAW double counting = 192818.42381840 -192237.94657247
entropy T*S EENTRO = 0.01551829
eigenvalues EBANDS = -10046.09403308
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.66479365 eV
energy without entropy = -1858.68031194 energy(sigma->0) = -1858.66996641
exchange ACFDT corr. = 0.61909984 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1991131E+02 (-0.4018216E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0303023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30738.62753604
-exchange EXHF = 3167.43177972
-V(xc)+E(xc) XCENC = 2856.36946783
PAW double counting = 192841.07182313 -192260.78924207
entropy T*S EENTRO = 0.01167686
eigenvalues EBANDS = -10071.54677608
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.75347971 eV
energy without entropy = -1838.76515656 energy(sigma->0) = -1838.75737199
exchange ACFDT corr. = 0.04681048 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1831981E+02 (-0.1769733E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0260965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30799.35841419
-exchange EXHF = 3166.47642566
-V(xc)+E(xc) XCENC = 2855.87699260
PAW double counting = 192820.81579133 -192240.45397149
entropy T*S EENTRO = 0.03566497
eigenvalues EBANDS = -10027.76327528
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.07328900 eV
energy without entropy = -1857.10895397 energy(sigma->0) = -1857.08517732
exchange ACFDT corr. = 0.00053110 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1203516E+01 (-0.8105836E+01)
number of electron 1098.0000424 magnetization
augmentation part 84.0424494 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30787.42612360
-exchange EXHF = 3166.14325853
-V(xc)+E(xc) XCENC = 2855.78705498
PAW double counting = 192817.45479525 -192237.03487201
entropy T*S EENTRO = -0.06351116
eigenvalues EBANDS = -10040.55806814
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.27680451 eV
energy without entropy = -1858.21329335 energy(sigma->0) = -1858.25563412
exchange ACFDT corr. = 0.30918136 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1207313E+02 (-0.1595789E+03)
number of electron 1098.0000435 magnetization
augmentation part 84.0259180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30724.45466278
-exchange EXHF = 3165.98608442
-V(xc)+E(xc) XCENC = 2856.12617154
PAW double counting = 192832.63007611 -192252.22716312
entropy T*S EENTRO = 0.01401325
eigenvalues EBANDS = -10091.52215678
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1846.20367626 eV
energy without entropy = -1846.21768950 energy(sigma->0) = -1846.20834734
exchange ACFDT corr. = -0.82112467 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1209160E+02 (-0.4428785E+00)
number of electron 1098.0000436 magnetization
augmentation part 84.0167052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30789.46637958
-exchange EXHF = 3166.18301673
-V(xc)+E(xc) XCENC = 2855.79828527
PAW double counting = 192815.97598667 -192235.55471030
entropy T*S EENTRO = 0.06145264
eigenvalues EBANDS = -10038.56697025
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.29527271 eV
energy without entropy = -1858.35672535 energy(sigma->0) = -1858.31575692
exchange ACFDT corr. = 0.02505161 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1027867E+01 (-0.1351468E+01)
number of electron 1098.0000421 magnetization
augmentation part 84.0555035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30778.90002026
-exchange EXHF = 3165.94640131
-V(xc)+E(xc) XCENC = 2855.71493030
PAW double counting = 192814.81135688 -192234.32042383
entropy T*S EENTRO = 0.02534602
eigenvalues EBANDS = -10049.95832244
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.32313991 eV
energy without entropy = -1859.34848593 energy(sigma->0) = -1859.33158858
exchange ACFDT corr. = 0.41923464 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2113038E+02 (-0.5161489E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0316303 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30741.89176429
-exchange EXHF = 3167.51175287
-V(xc)+E(xc) XCENC = 2856.40781810
PAW double counting = 192839.70484048 -192259.42740958
entropy T*S EENTRO = 0.01179698
eigenvalues EBANDS = -10067.84482473
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.19275563 eV
energy without entropy = -1838.20455261 energy(sigma->0) = -1838.19668796
exchange ACFDT corr. = 0.15816067 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1884755E+02 (-0.1717364E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0275099 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30801.11925729
-exchange EXHF = 3166.51253141
-V(xc)+E(xc) XCENC = 2855.89222037
PAW double counting = 192819.34737771 -192238.99055174
entropy T*S EENTRO = 0.03780614
eigenvalues EBANDS = -10026.01590531
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.04030238 eV
energy without entropy = -1857.07810851 energy(sigma->0) = -1857.05290442
exchange ACFDT corr. = 0.00134491 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1689480E+01 (-0.1443920E+01)
number of electron 1098.0000429 magnetization
augmentation part 84.0304928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30785.10334082
-exchange EXHF = 3166.17309060
-V(xc)+E(xc) XCENC = 2855.79204610
PAW double counting = 192815.36994836 -192234.95615268
entropy T*S EENTRO = -0.11245938
eigenvalues EBANDS = -10043.36466567
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.72978247 eV
energy without entropy = -1858.61732309 energy(sigma->0) = -1858.69229601
exchange ACFDT corr. = 0.28717850 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2119768E+01 (-0.6881210E+02)
number of electron 1098.0000437 magnetization
augmentation part 84.0213147 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30729.88589425
-exchange EXHF = 3164.91549417
-V(xc)+E(xc) XCENC = 2855.85111712
PAW double counting = 192818.80730919 -192238.28973082
entropy T*S EENTRO = 0.01759597
eigenvalues EBANDS = -10095.21733589
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.61001436 eV
energy without entropy = -1856.62761033 energy(sigma->0) = -1856.61587968
exchange ACFDT corr. = -1.04407464 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2732491E+01 (-0.2793339E+00)
number of electron 1098.0000434 magnetization
augmentation part 84.0195109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30781.08517280
-exchange EXHF = 3165.93720515
-V(xc)+E(xc) XCENC = 2855.74044575
PAW double counting = 192812.80625955 -192232.33427020
entropy T*S EENTRO = -0.04566387
eigenvalues EBANDS = -10047.74605401
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.34250509 eV
energy without entropy = -1859.29684122 energy(sigma->0) = -1859.32728380
exchange ACFDT corr. = 0.07510882 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2010023E+01 (-0.3549703E+01)
number of electron 1098.0000420 magnetization
augmentation part 84.0553694 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30764.49959863
-exchange EXHF = 3165.26385851
-V(xc)+E(xc) XCENC = 2855.70810189
PAW double counting = 192809.80598701 -192229.27204285
entropy T*S EENTRO = 0.05078930
eigenvalues EBANDS = -10065.63465599
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1861.35252844 eV
energy without entropy = -1861.40331774 energy(sigma->0) = -1861.36945821
exchange ACFDT corr. = -0.60868403 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2525378E+02 (-0.9496044E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0270605 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30741.02602610
-exchange EXHF = 3167.72357860
-V(xc)+E(xc) XCENC = 2856.44800218
PAW double counting = 192841.19062105 -192260.92511128
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -10066.88209052
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1836.09875127 eV
energy without entropy = -1836.11034708 energy(sigma->0) = -1836.10261654
exchange ACFDT corr. = 0.47444841 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2106793E+02 (-0.1500374E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0186105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30800.17063674
-exchange EXHF = 3166.44658334
-V(xc)+E(xc) XCENC = 2855.86942277
PAW double counting = 192819.94052493 -192239.55985466
entropy T*S EENTRO = 0.03064687
eigenvalues EBANDS = -10027.02580393
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.16668297 eV
energy without entropy = -1857.19732984 energy(sigma->0) = -1857.17689860
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1523060E+01 ( 0.5410900E+00)
number of electron 1098.0000427 magnetization
augmentation part 84.0253865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30784.12860090
-exchange EXHF = 3165.99710594
-V(xc)+E(xc) XCENC = 2855.74244598
PAW double counting = 192818.14253261 -192237.67972376
entropy T*S EENTRO = -0.12818298
eigenvalues EBANDS = -10044.11563512
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.68974289 eV
energy without entropy = -1858.56155991 energy(sigma->0) = -1858.64701523
exchange ACFDT corr. = 0.16546644 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1131821E+02 (-0.2745785E+02)
number of electron 1098.0000438 magnetization
augmentation part 84.0261922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30719.82326137
-exchange EXHF = 3164.98933890
-V(xc)+E(xc) XCENC = 2855.98500767
PAW double counting = 192836.41204986 -192255.88875294
entropy T*S EENTRO = 0.01577108
eigenvalues EBANDS = -10096.23922236
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1847.37153770 eV
energy without entropy = -1847.38730878 energy(sigma->0) = -1847.37679473
exchange ACFDT corr. = -1.30327538 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1042002E+02 (-0.1402151E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0216725 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30795.41383306
-exchange EXHF = 3166.35052892
-V(xc)+E(xc) XCENC = 2855.84541739
PAW double counting = 192811.08573205 -192230.67604924
entropy T*S EENTRO = -0.02343551
eigenvalues EBANDS = -10032.32061155
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.79155890 eV
energy without entropy = -1857.76812339 energy(sigma->0) = -1857.78374707
exchange ACFDT corr. = 0.03533214 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2398717E+01 (-0.1915944E+02)
number of electron 1098.0000420 magnetization
augmentation part 84.0517306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30777.44710134
-exchange EXHF = 3165.69910143
-V(xc)+E(xc) XCENC = 2855.75323000
PAW double counting = 192804.65870178 -192224.17123492
entropy T*S EENTRO = 0.01409244
eigenvalues EBANDS = -10051.98102312
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1860.19027617 eV
energy without entropy = -1860.20436861 energy(sigma->0) = -1860.19497365
exchange ACFDT corr. = -0.42906327 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2262322E+02 ( 0.1138556E+02)
number of electron 1098.0000437 magnetization
augmentation part 84.0281182 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30741.67049366
-exchange EXHF = 3167.54582483
-V(xc)+E(xc) XCENC = 2856.41849660
PAW double counting = 192836.15630136 -192255.86415492
entropy T*S EENTRO = 0.01182542
eigenvalues EBANDS = -10067.48860617
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1837.56705403 eV
energy without entropy = -1837.57887944 energy(sigma->0) = -1837.57099583
exchange ACFDT corr. = 0.02338322 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1999165E+02 (-0.1411800E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0228860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30796.65623124
-exchange EXHF = 3166.37444628
-V(xc)+E(xc) XCENC = 2855.85132552
PAW double counting = 192815.06448539 -192234.67369050
entropy T*S EENTRO = 0.01234386
eigenvalues EBANDS = -10030.85234609
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.55869973 eV
energy without entropy = -1857.57104359 energy(sigma->0) = -1857.56281435
exchange ACFDT corr. = 0.00156962 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1204782E+01 (-0.1452122E+01)
number of electron 1098.0000427 magnetization
augmentation part 84.0389055 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30784.93742741
-exchange EXHF = 3166.05344943
-V(xc)+E(xc) XCENC = 2855.76303851
PAW double counting = 192814.73467740 -192234.28885250
entropy T*S EENTRO = -0.05260397
eigenvalues EBANDS = -10043.42219625
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.76348145 eV
energy without entropy = -1858.71087748 energy(sigma->0) = -1858.74594679
exchange ACFDT corr. = 0.00667887 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7118162E+01 (-0.1398682E+03)
number of electron 1098.0000436 magnetization
augmentation part 84.0233148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30738.70949820
-exchange EXHF = 3165.81885743
-V(xc)+E(xc) XCENC = 2856.02737042
PAW double counting = 192824.66484778 -192244.23290919
entropy T*S EENTRO = 0.03529082
eigenvalues EBANDS = -10082.48286940
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1851.64531962 eV
energy without entropy = -1851.68061045 energy(sigma->0) = -1851.65708323
exchange ACFDT corr. = -0.51819956 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6425853E+01 ( 0.6767470E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0115044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30791.88882058
-exchange EXHF = 3166.05835848
-V(xc)+E(xc) XCENC = 2855.77861587
PAW double counting = 192817.88367127 -192237.44856120
entropy T*S EENTRO = -0.02592403
eigenvalues EBANDS = -10035.81121284
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.07117268 eV
energy without entropy = -1858.04524865 energy(sigma->0) = -1858.06253134
exchange ACFDT corr. = 0.32923014 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1928861E+01 ( 0.6059744E+00)
number of electron 1098.0000421 magnetization
augmentation part 84.0547012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30757.56149515
-exchange EXHF = 3165.11190715
-V(xc)+E(xc) XCENC = 2855.65673151
PAW double counting = 192818.38806096 -192237.82080644
entropy T*S EENTRO = 0.01739734
eigenvalues EBANDS = -10071.06999346
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1860.00003395 eV
energy without entropy = -1860.01743129 energy(sigma->0) = -1860.00583306
exchange ACFDT corr. = -0.25810013 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2179599E+02 ( 0.7577401E+00)
number of electron 1098.0000435 magnetization
augmentation part 84.0274708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30740.70483292
-exchange EXHF = 3167.52356969
-V(xc)+E(xc) XCENC = 2856.40967999
PAW double counting = 192840.14847188 -192259.86975275
entropy T*S EENTRO = 0.01164641
eigenvalues EBANDS = -10069.05006455
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.20404581 eV
energy without entropy = -1838.21569222 energy(sigma->0) = -1838.20792795
exchange ACFDT corr. = 0.07269495 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1907562E+02 (-0.1620168E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0228133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30799.09444796
-exchange EXHF = 3166.42570622
-V(xc)+E(xc) XCENC = 2855.87003199
PAW double counting = 192819.68442063 -192239.29950365
entropy T*S EENTRO = 0.01342351
eigenvalues EBANDS = -10028.19900527
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.27966613 eV
energy without entropy = -1857.29308964 energy(sigma->0) = -1857.28414064
exchange ACFDT corr. = 0.00031698 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1315342E+01 (-0.9659985E+00)
number of electron 1098.0000430 magnetization
augmentation part 84.0308021 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30786.89304582
-exchange EXHF = 3166.08719747
-V(xc)+E(xc) XCENC = 2855.77956828
PAW double counting = 192817.27659236 -192236.83389708
entropy T*S EENTRO = -0.10896405
eigenvalues EBANDS = -10041.34633285
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.59500863 eV
energy without entropy = -1858.48604457 energy(sigma->0) = -1858.55868728
exchange ACFDT corr. = 0.01703425 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4651292E+00 (-0.4477890E+02)
number of electron 1098.0000436 magnetization
augmentation part 84.0149547 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30742.59820478
-exchange EXHF = 3165.14128384
-V(xc)+E(xc) XCENC = 2855.85513408
PAW double counting = 192817.31749699 -192236.81074391
entropy T*S EENTRO = 0.03478087
eigenvalues EBANDS = -10084.24736708
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.12987940 eV
energy without entropy = -1858.16466027 energy(sigma->0) = -1858.14147303
exchange ACFDT corr. = -1.07520756 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1459375E+01 ( 0.5190332E+00)
number of electron 1098.0000430 magnetization
augmentation part 84.0259076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30774.22567558
-exchange EXHF = 3165.76713757
-V(xc)+E(xc) XCENC = 2855.70057238
PAW double counting = 192816.31958180 -192235.81213910
entropy T*S EENTRO = -0.08902528
eigenvalues EBANDS = -10054.69499760
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.58925416 eV
energy without entropy = -1859.50022888 energy(sigma->0) = -1859.55957907
exchange ACFDT corr. = 0.32993818 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1167833E+00 (-0.2726442E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0145215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30749.93600901
-exchange EXHF = 3165.03715817
-V(xc)+E(xc) XCENC = 2855.80390577
PAW double counting = 192815.19976801 -192234.67069096
entropy T*S EENTRO = 0.03846266
eigenvalues EBANDS = -10078.37262961
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.70603741 eV
energy without entropy = -1859.74450007 energy(sigma->0) = -1859.71885830
exchange ACFDT corr. = -0.88322409 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3111380E+00 ( 0.4840654E+00)
number of electron 1098.0000423 magnetization
augmentation part 84.0436417 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30779.43809805
-exchange EXHF = 3165.85928563
-V(xc)+E(xc) XCENC = 2855.72180816
PAW double counting = 192816.67866898 -192236.18025971
entropy T*S EENTRO = -0.04410839
eigenvalues EBANDS = -10049.39625254
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.39489937 eV
energy without entropy = -1859.35079097 energy(sigma->0) = -1859.38019657
exchange ACFDT corr. = 0.39185814 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1247827E+02 (-0.2104448E+03)
number of electron 1098.0000435 magnetization
augmentation part 84.0236043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.98630253
-exchange EXHF = 3166.37790102
-V(xc)+E(xc) XCENC = 2856.17448638
PAW double counting = 192830.06704408 -192249.68064946
entropy T*S EENTRO = 0.01359284
eigenvalues EBANDS = -10077.14648650
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1846.91662990 eV
energy without entropy = -1846.93022274 energy(sigma->0) = -1846.92116085
exchange ACFDT corr. = -0.52111343 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1121642E+02 (-0.6813295E+00)
number of electron 1098.0000436 magnetization
augmentation part 84.0143624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30793.43748753
-exchange EXHF = 3166.24553521
-V(xc)+E(xc) XCENC = 2855.82177550
PAW double counting = 192819.35065560 -192238.92896378
entropy T*S EENTRO = 0.04691691
eigenvalues EBANDS = -10034.51964342
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.13305008 eV
energy without entropy = -1858.17996699 energy(sigma->0) = -1858.14868905
exchange ACFDT corr. = 0.01809233 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1314910E+01 (-0.3270666E+00)
number of electron 1098.0000421 magnetization
augmentation part 84.0517044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30778.85564660
-exchange EXHF = 3165.81703778
-V(xc)+E(xc) XCENC = 2855.70588942
PAW double counting = 192817.72727271 -192237.22254143
entropy T*S EENTRO = 0.02959916
eigenvalues EBANDS = -10049.98837415
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.44795986 eV
energy without entropy = -1859.47755902 energy(sigma->0) = -1859.45782625
exchange ACFDT corr. = 0.26396591 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2056894E+02 ( 0.7762818E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0269908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.68570271
-exchange EXHF = 3167.38183132
-V(xc)+E(xc) XCENC = 2856.35987203
PAW double counting = 192840.84026690 -192260.55092544
entropy T*S EENTRO = 0.01161402
eigenvalues EBANDS = -10070.57545152
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.87902477 eV
energy without entropy = -1838.89063878 energy(sigma->0) = -1838.88289611
exchange ACFDT corr. = 0.17304047 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1865064E+02 (-0.1337289E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0233276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30796.17968433
-exchange EXHF = 3166.37915847
-V(xc)+E(xc) XCENC = 2855.84814816
PAW double counting = 192820.69110698 -192240.30372372
entropy T*S EENTRO = 0.03536670
eigenvalues EBANDS = -10031.29776737
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.52966229 eV
energy without entropy = -1857.56502899 energy(sigma->0) = -1857.54145119
exchange ACFDT corr. = 0.00008813 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1344822E+01 ( 0.8695064E+00)
number of electron 1098.0000423 magnetization
augmentation part 84.0496796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30783.50028221
-exchange EXHF = 3166.11632132
-V(xc)+E(xc) XCENC = 2855.77219535
PAW double counting = 192817.90403886 -192237.46794673
entropy T*S EENTRO = 0.04553879
eigenvalues EBANDS = -10045.05566287
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.87448408 eV
energy without entropy = -1858.92002287 energy(sigma->0) = -1858.88966368
exchange ACFDT corr. = 0.24010050 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1760928E+02 (-0.1152368E+03)
number of electron 1098.0000435 magnetization
augmentation part 84.0247979 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30739.51220973
-exchange EXHF = 3167.10676258
-V(xc)+E(xc) XCENC = 2856.28124744
PAW double counting = 192838.15691404 -192257.84866226
entropy T*S EENTRO = 0.01267943
eigenvalues EBANDS = -10072.81628115
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1841.26520480 eV
energy without entropy = -1841.27788423 energy(sigma->0) = -1841.26943128
exchange ACFDT corr. = 0.30623117 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1677924E+02 (-0.6643414E+00)
number of electron 1098.0000437 magnetization
augmentation part 84.0180273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.54532826
-exchange EXHF = 3166.21519541
-V(xc)+E(xc) XCENC = 2855.79729261
PAW double counting = 192819.04720195 -192238.63652978
entropy T*S EENTRO = 0.05309126
eigenvalues EBANDS = -10037.25643979
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.04444294 eV
energy without entropy = -1858.09753419 energy(sigma->0) = -1858.06214002
exchange ACFDT corr. = 0.00874904 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9619924E+00 ( 0.1050628E+01)
number of electron 1098.0000423 magnetization
augmentation part 84.0494540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.23177892
-exchange EXHF = 3165.96657065
-V(xc)+E(xc) XCENC = 2855.72357444
PAW double counting = 192818.06350099 -192237.59300280
entropy T*S EENTRO = 0.04876847
eigenvalues EBANDS = -10046.30987647
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.00643536 eV
energy without entropy = -1859.05520383 energy(sigma->0) = -1859.02269152
exchange ACFDT corr. = 0.40546451 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1899123E+02 (-0.1556358E+02)
number of electron 1098.0000434 magnetization
augmentation part 84.0271150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30738.85864444
-exchange EXHF = 3167.19924906
-V(xc)+E(xc) XCENC = 2856.29837821
PAW double counting = 192840.02937696 -192259.72797910
entropy T*S EENTRO = 0.01162561
eigenvalues EBANDS = -10072.32584270
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.01520803 eV
energy without entropy = -1840.02683364 energy(sigma->0) = -1840.01908323
exchange ACFDT corr. = 0.39416427 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1743378E+02 (-0.1422988E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0232335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30796.29976051
-exchange EXHF = 3166.38383910
-V(xc)+E(xc) XCENC = 2855.84292621
PAW double counting = 192820.75523969 -192240.37403919
entropy T*S EENTRO = 0.03689370
eigenvalues EBANDS = -10031.09030509
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.44898868 eV
energy without entropy = -1857.48588238 energy(sigma->0) = -1857.46128658
exchange ACFDT corr. = 0.00016434 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1453929E+01 ( 0.1284086E+01)
number of electron 1098.0000423 magnetization
augmentation part 84.0493216 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30781.37302004
-exchange EXHF = 3166.11653910
-V(xc)+E(xc) XCENC = 2855.76531655
PAW double counting = 192817.61769617 -192237.18408621
entropy T*S EENTRO = 0.05461966
eigenvalues EBANDS = -10047.20374232
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.90291755 eV
energy without entropy = -1858.95753720 energy(sigma->0) = -1858.92112410
exchange ACFDT corr. = 0.35018079 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1874373E+02 (-0.3252690E+02)
number of electron 1098.0000435 magnetization
augmentation part 84.0251632 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30736.73760622
-exchange EXHF = 3167.08917510
-V(xc)+E(xc) XCENC = 2856.28626179
PAW double counting = 192839.66440411 -192259.35672085
entropy T*S EENTRO = 0.01164204
eigenvalues EBANDS = -10074.48080328
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.15918419 eV
energy without entropy = -1840.17082623 energy(sigma->0) = -1840.16306487
exchange ACFDT corr. = 0.42191360 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1777648E+02 (-0.9836628E+00)
number of electron 1098.0000436 magnetization
augmentation part 84.0185581 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30791.56651687
-exchange EXHF = 3166.24306022
-V(xc)+E(xc) XCENC = 2855.80354490
PAW double counting = 192818.65840383 -192238.25202510
entropy T*S EENTRO = 0.04122535
eigenvalues EBANDS = -10036.15525532
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.93566080 eV
energy without entropy = -1857.97688615 energy(sigma->0) = -1857.94940258
exchange ACFDT corr. = 0.00027297 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1113502E+01 (-0.3402481E+01)
number of electron 1098.0000424 magnetization
augmentation part 84.0470381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30781.53399843
-exchange EXHF = 3165.96261665
-V(xc)+E(xc) XCENC = 2855.72996700
PAW double counting = 192817.75660984 -192237.28788459
entropy T*S EENTRO = 0.03624518
eigenvalues EBANDS = -10047.03918364
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.04916233 eV
energy without entropy = -1859.08540751 energy(sigma->0) = -1859.06124405
exchange ACFDT corr. = 0.40421934 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1741436E+02 (-0.4927091E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0291374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30733.84675844
-exchange EXHF = 3166.84704367
-V(xc)+E(xc) XCENC = 2856.24549346
PAW double counting = 192837.45012878 -192257.11764631
entropy T*S EENTRO = 0.01189728
eigenvalues EBANDS = -10078.57079582
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1841.63480398 eV
energy without entropy = -1841.64670126 energy(sigma->0) = -1841.63876974
exchange ACFDT corr. = 0.28716283 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1564837E+02 (-0.1526091E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0253581 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30798.20626923
-exchange EXHF = 3166.43852874
-V(xc)+E(xc) XCENC = 2855.86246640
PAW double counting = 192819.50011137 -192239.12880827
entropy T*S EENTRO = 0.02591602
eigenvalues EBANDS = -10029.08258541
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.28317361 eV
energy without entropy = -1857.30908963 energy(sigma->0) = -1857.29181229
exchange ACFDT corr. = 0.00212753 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1323039E+01 (-0.1369336E+01)
number of electron 1098.0000424 magnetization
augmentation part 84.0469906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30787.37807279
-exchange EXHF = 3166.14636036
-V(xc)+E(xc) XCENC = 2855.78335517
PAW double counting = 192816.49852229 -192236.07432668
entropy T*S EENTRO = 0.04508761
eigenvalues EBANDS = -10040.92945297
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.60621311 eV
energy without entropy = -1858.65130072 energy(sigma->0) = -1858.62124231
exchange ACFDT corr. = 0.22212186 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1737742E+02 (-0.1243271E+02)
number of electron 1098.0000436 magnetization
augmentation part 84.0260561 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30731.74341204
-exchange EXHF = 3166.80222106
-V(xc)+E(xc) XCENC = 2856.24553450
PAW double counting = 192837.93738327 -192257.60298088
entropy T*S EENTRO = 0.01173969
eigenvalues EBANDS = -10080.23411422
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1841.22879519 eV
energy without entropy = -1841.24053488 energy(sigma->0) = -1841.23270842
exchange ACFDT corr. = 0.40562613 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1677643E+02 (-0.1016337E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0139021 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30791.45323930
-exchange EXHF = 3166.24558638
-V(xc)+E(xc) XCENC = 2855.80552649
PAW double counting = 192817.22838130 -192236.82313130
entropy T*S EENTRO = 0.00715236
eigenvalues EBANDS = -10036.34157718
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.00522841 eV
energy without entropy = -1858.01238077 energy(sigma->0) = -1858.00761253
exchange ACFDT corr. = 0.00100234 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1517490E+01 (-0.1307936E+01)
number of electron 1098.0000424 magnetization
augmentation part 84.0452661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30776.45413886
-exchange EXHF = 3165.49082745
-V(xc)+E(xc) XCENC = 2855.69272483
PAW double counting = 192819.16086358 -192238.63551689
entropy T*S EENTRO = 0.02643556
eigenvalues EBANDS = -10052.10611610
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.52271814 eV
energy without entropy = -1859.54915370 energy(sigma->0) = -1859.53152999
exchange ACFDT corr. = 0.10474879 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1743851E+02 (-0.8155690E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0302050 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30733.10559696
-exchange EXHF = 3166.76290602
-V(xc)+E(xc) XCENC = 2856.23824168
PAW double counting = 192836.79114865 -192256.44203546
entropy T*S EENTRO = 0.01419062
eigenvalues EBANDS = -10079.67679469
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1842.08420969 eV
energy without entropy = -1842.09840031 energy(sigma->0) = -1842.08893990
exchange ACFDT corr. = 0.19800116 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1474035E+02 (-0.1913286E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0257471 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30801.85802288
-exchange EXHF = 3166.55335768
-V(xc)+E(xc) XCENC = 2855.89546932
PAW double counting = 192819.61878819 -192239.26225939
entropy T*S EENTRO = 0.04898678
eigenvalues EBANDS = -10025.10756692
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.82455788 eV
energy without entropy = -1856.87354466 energy(sigma->0) = -1856.84088680
exchange ACFDT corr. = 0.02113789 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1208257E+01 (-0.1915866E+02)
number of electron 1098.0000423 magnetization
augmentation part 84.0483518 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.12794000
-exchange EXHF = 3166.17622723
-V(xc)+E(xc) XCENC = 2855.79270360
PAW double counting = 192815.73233956 -192235.31392527
entropy T*S EENTRO = 0.03050207
eigenvalues EBANDS = -10037.66269276
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.03281536 eV
energy without entropy = -1858.06331743 energy(sigma->0) = -1858.04298271
exchange ACFDT corr. = 0.55667473 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1808778E+02 (-0.2441748E+02)
number of electron 1098.0000437 magnetization
augmentation part 84.0263588 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30734.17505942
-exchange EXHF = 3167.06866333
-V(xc)+E(xc) XCENC = 2856.29238616
PAW double counting = 192839.03321015 -192258.71584567
entropy T*S EENTRO = 0.01243727
eigenvalues EBANDS = -10076.80037978
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.94503765 eV
energy without entropy = -1839.95747492 energy(sigma->0) = -1839.94918341
exchange ACFDT corr. = 0.28486783 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1816979E+02 (-0.6702691E+00)
number of electron 1098.0000437 magnetization
augmentation part 84.0192101 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30789.71485435
-exchange EXHF = 3166.20192121
-V(xc)+E(xc) XCENC = 2855.79662486
PAW double counting = 192816.55806462 -192236.14863001
entropy T*S EENTRO = 0.06766512
eigenvalues EBANDS = -10038.14187369
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.11482460 eV
energy without entropy = -1858.18248972 energy(sigma->0) = -1858.13737964
exchange ACFDT corr. = 0.00670202 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9087152E+00 ( 0.2670965E+01)
number of electron 1098.0000423 magnetization
augmentation part 84.0509863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.05015577
-exchange EXHF = 3166.00761749
-V(xc)+E(xc) XCENC = 2855.73070248
PAW double counting = 192816.57582728 -192236.10924919
entropy T*S EENTRO = 0.01234954
eigenvalues EBANDS = -10046.56743268
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.02353977 eV
energy without entropy = -1859.03588931 energy(sigma->0) = -1859.02765628
exchange ACFDT corr. = 0.54533735 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1944237E+02 (-0.5403982E+01)
number of electron 1098.0000434 magnetization
augmentation part 84.0278230 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30738.06998564
-exchange EXHF = 3167.26729038
-V(xc)+E(xc) XCENC = 2856.32930564
PAW double counting = 192839.70834845 -192259.40838624
entropy T*S EENTRO = 0.01180908
eigenvalues EBANDS = -10072.74157556
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.58116792 eV
energy without entropy = -1839.59297700 energy(sigma->0) = -1839.58510428
exchange ACFDT corr. = 0.00477062 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1781802E+02 (-0.1571154E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0229827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30797.05257969
-exchange EXHF = 3166.39870549
-V(xc)+E(xc) XCENC = 2855.85373534
PAW double counting = 192820.47598651 -192240.09535930
entropy T*S EENTRO = 0.03033137
eigenvalues EBANDS = -10030.31297096
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.39918803 eV
energy without entropy = -1857.42951940 energy(sigma->0) = -1857.40929849
exchange ACFDT corr. = 0.00143822 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1448031E+01 (-0.1118715E+01)
number of electron 1098.0000423 magnetization
augmentation part 84.0531808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.58701490
-exchange EXHF = 3166.08717659
-V(xc)+E(xc) XCENC = 2855.76821235
PAW double counting = 192817.84318613 -192237.40304219
entropy T*S EENTRO = 0.02489638
eigenvalues EBANDS = -10045.90755435
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.84721950 eV
energy without entropy = -1858.87211587 energy(sigma->0) = -1858.85551829
exchange ACFDT corr. = 0.30046876 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1902893E+02 ( 0.3314618E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0256769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30740.33886421
-exchange EXHF = 3167.35907392
-V(xc)+E(xc) XCENC = 2856.33898562
PAW double counting = 192839.40843310 -192259.12118758
entropy T*S EENTRO = 0.01160925
eigenvalues EBANDS = -10070.81111055
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.81828782 eV
energy without entropy = -1839.82989707 energy(sigma->0) = -1839.82215757
exchange ACFDT corr. = 0.22277198 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1816581E+02 (-0.9945401E+00)
number of electron 1098.0000435 magnetization
augmentation part 84.0191590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30790.96230002
-exchange EXHF = 3166.22610622
-V(xc)+E(xc) XCENC = 2855.80580783
PAW double counting = 192819.12369647 -192238.71625700
entropy T*S EENTRO = 0.05061115
eigenvalues EBANDS = -10036.79424504
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.98409678 eV
energy without entropy = -1858.03470794 energy(sigma->0) = -1858.00096717
exchange ACFDT corr. = 0.00007505 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7191304E+00 (-0.4534267E+01)
number of electron 1098.0000422 magnetization
augmentation part 84.0537112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30782.33974577
-exchange EXHF = 3165.92505207
-V(xc)+E(xc) XCENC = 2855.73331157
PAW double counting = 192818.57391927 -192238.10560194
entropy T*S EENTRO = 0.02456204
eigenvalues EBANDS = -10045.86225901
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.70322716 eV
energy without entropy = -1858.72778920 energy(sigma->0) = -1858.71141451
exchange ACFDT corr. = 0.59171989 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2002172E+02 (-0.3493287E+01)
number of electron 1098.0000435 magnetization
augmentation part 84.0308434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30736.68961041
-exchange EXHF = 3167.41546799
-V(xc)+E(xc) XCENC = 2856.35782636
PAW double counting = 192840.72605119 -192260.44493179
entropy T*S EENTRO = 0.01182269
eigenvalues EBANDS = -10073.39235488
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.68150400 eV
energy without entropy = -1838.69332669 energy(sigma->0) = -1838.68544490
exchange ACFDT corr. = 0.20545553 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1851448E+02 (-0.1456178E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0270172 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30798.13537431
-exchange EXHF = 3166.44530538
-V(xc)+E(xc) XCENC = 2855.86929227
PAW double counting = 192819.96486491 -192239.60090599
entropy T*S EENTRO = 0.02021681
eigenvalues EBANDS = -10029.07247234
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.19598189 eV
energy without entropy = -1857.21619870 energy(sigma->0) = -1857.20272083
exchange ACFDT corr. = 0.00139599 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1297857E+01 (-0.1552219E+01)
number of electron 1098.0000423 magnetization
augmentation part 84.0527582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30787.25700912
-exchange EXHF = 3166.15395442
-V(xc)+E(xc) XCENC = 2855.79121273
PAW double counting = 192817.09374822 -192236.67636401
entropy T*S EENTRO = 0.03631240
eigenvalues EBANDS = -10040.94108303
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.49383849 eV
energy without entropy = -1858.53015089 energy(sigma->0) = -1858.50594262
exchange ACFDT corr. = 0.13325313 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1963328E+02 (-0.9103646E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0277579 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30736.85452632
-exchange EXHF = 3167.32253958
-V(xc)+E(xc) XCENC = 2856.33788079
PAW double counting = 192840.81100771 -192260.52501436
entropy T*S EENTRO = 0.01188415
eigenvalues EBANDS = -10073.31024700
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1838.86056170 eV
energy without entropy = -1838.87244585 energy(sigma->0) = -1838.86452308
exchange ACFDT corr. = 0.28876156 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1900299E+02 (-0.9964269E+00)
number of electron 1098.0000435 magnetization
augmentation part 84.0144926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30791.43584828
-exchange EXHF = 3166.25762568
-V(xc)+E(xc) XCENC = 2855.81363437
PAW double counting = 192818.00805396 -192237.61165822
entropy T*S EENTRO = 0.00341941
eigenvalues EBANDS = -10036.22873361
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.86355645 eV
energy without entropy = -1857.86697586 energy(sigma->0) = -1857.86469625
exchange ACFDT corr. = 0.00224443 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1540978E+01 (-0.8773386E+00)
number of electron 1098.0000423 magnetization
augmentation part 84.0491892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30774.95046495
-exchange EXHF = 3165.43799502
-V(xc)+E(xc) XCENC = 2855.69432396
PAW double counting = 192820.48360758 -192239.95680043
entropy T*S EENTRO = 0.01979428
eigenvalues EBANDS = -10053.43810039
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1859.40453430 eV
energy without entropy = -1859.42432858 energy(sigma->0) = -1859.41113239
exchange ACFDT corr. = 0.07226392 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1935975E+02 (-0.4222466E+01)
number of electron 1098.0000436 magnetization
augmentation part 84.0319148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30737.41913022
-exchange EXHF = 3167.19880164
-V(xc)+E(xc) XCENC = 2856.30594242
PAW double counting = 192839.38271013 -192259.07459336
entropy T*S EENTRO = 0.01203278
eigenvalues EBANDS = -10073.77979954
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.04478915 eV
energy without entropy = -1840.05682194 energy(sigma->0) = -1840.04880008
exchange ACFDT corr. = 0.12628123 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1652911E+02 (-0.2050847E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0265937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30802.64073738
-exchange EXHF = 3166.57892168
-V(xc)+E(xc) XCENC = 2855.90984017
PAW double counting = 192820.79038176 -192240.44540604
entropy T*S EENTRO = 0.01951360
eigenvalues EBANDS = -10024.10041661
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.57389815 eV
energy without entropy = -1856.59341175 energy(sigma->0) = -1856.58040268
exchange ACFDT corr. = 0.00326064 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1649961E+01 ( 0.1356208E-01)
number of electron 1098.0000423 magnetization
augmentation part 84.0512410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30788.90187079
-exchange EXHF = 3166.17595373
-V(xc)+E(xc) XCENC = 2855.79770623
PAW double counting = 192816.98809261 -192236.57279063
entropy T*S EENTRO = 0.02924225
eigenvalues EBANDS = -10039.05194938
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1858.22385913 eV
energy without entropy = -1858.25310138 energy(sigma->0) = -1858.23360655
exchange ACFDT corr. = 0.11667555 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1857176E+02 (-0.3603946E+01)
number of electron 1098.0000437 magnetization
augmentation part 84.0277630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30735.26509001
-exchange EXHF = 3167.20331815
-V(xc)+E(xc) XCENC = 2856.31301974
PAW double counting = 192839.68699898 -192259.38889262
entropy T*S EENTRO = 0.01652417
eigenvalues EBANDS = -10075.55218104
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1839.65209904 eV
energy without entropy = -1839.66862322 energy(sigma->0) = -1839.65760710
exchange ACFDT corr. = 0.32390276 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1816207E+02 ( 0.1444387E-01)
number of electron 1098.0000438 magnetization
augmentation part 84.0148214 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30791.56778607
-exchange EXHF = 3166.24244923
-V(xc)+E(xc) XCENC = 2855.81205641
PAW double counting = 192817.54312347 -192237.14576332
entropy T*S EENTRO = -0.05203572
eigenvalues EBANDS = -10036.03626119
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.81417178 eV
energy without entropy = -1857.76213605 energy(sigma->0) = -1857.79682654
exchange ACFDT corr. = 0.05767724 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4663707E+00 (-0.2820400E+02)
number of electron 1098.0000424 magnetization
augmentation part 84.0438863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30772.41534858
-exchange EXHF = 3165.07690358
-V(xc)+E(xc) XCENC = 2855.74667418
PAW double counting = 192826.49157873 -192245.93530283
entropy T*S EENTRO = 0.02344591
eigenvalues EBANDS = -10053.58175592
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1857.34780106 eV
energy without entropy = -1857.37124697 energy(sigma->0) = -1857.35561637
exchange ACFDT corr. = -0.33160210 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1660825E+02 (-0.3189627E+02)
number of electron 1098.0000434 magnetization
augmentation part 84.0250095 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30738.14549791
-exchange EXHF = 3167.11891898
-V(xc)+E(xc) XCENC = 2856.28346481
PAW double counting = 192838.57709488 -192258.24514582
entropy T*S EENTRO = 0.02408032
eigenvalues EBANDS = -10073.67331647
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1840.73955011 eV
energy without entropy = -1840.76363043 energy(sigma->0) = -1840.74757689
exchange ACFDT corr. = 0.07162497 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1544330E+02 (-0.2037406E+01)
number of electron 1098.0000430 magnetization
augmentation part 95.3570846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.52230331
Ewald energy TEWEN = -36637.18638041
-Hartree energ DENC = -30803.59578941
-exchange EXHF = 3166.14369072
-V(xc)+E(xc) XCENC = 2855.89985086
PAW double counting = 192821.62464870 -192241.26514694
entropy T*S EENTRO = 0.02834049
eigenvalues EBANDS = -10022.82342813
atomic energy EATOM = 67549.98556260
---------------------------------------------------
free energy TOTEN = -1856.18285276 eV
energy without entropy = -1856.21119326 energy(sigma->0) = -1856.19229959
exchange ACFDT corr. = 0.10860635 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.0000
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -84.8482 2 -84.9026 3 -85.9473 4 -84.7214 5 -85.0182
6 -84.7797 7 -85.2871 8 -85.5351 9 -84.4635 10 -84.1294
11 -84.3726 12 -84.9168 13 -84.8959 14 -84.5939 15 -84.6568
16 -84.7554 17 -84.9501 18 -85.2439 19 -85.9915 20 -88.8164
21 -86.2498 22 -84.5405 23 -85.5385 24 -85.0392 25 -85.1485
26 -85.2408 27 -85.0205 28 -85.1066 29 -84.2237 30 -84.5021
31 -85.2074 32 -84.9140 33 -84.3688 34 -84.0916 35 -83.9681
36 -83.6227 37 -85.3020 38 -85.3745 39 -85.6390 40 -83.9397
41 -84.8812 42 -84.4809 43 -84.6644 44 -84.7330 45 -85.3984
46 -85.0479 47 -83.3678 48 -84.0588 49 -84.6068 50 -85.1728
51 -84.9512 52 -81.0273 53 -84.2231 54 -83.6099 55 -68.1008
56 -68.3739 57 -68.5595 58 -68.5851 59 -69.8064 60 -70.0317
61 -68.1309 62 -68.0115 63 -68.0162 64 -69.3815 65 -68.1644
66 -67.3867 67 -69.5020 68 -68.1074 69 -68.2351 70 -67.9233
71 -69.2948 72 -69.4552 73 -69.5348 74 -68.8289 75 -68.8908
76 -69.3846 77 -69.5619 78 -68.7220 79 -69.1366 80 -67.6783
81 -68.6892 82 -68.7586 83 -67.2162 84 -67.6615 85 -69.0619
86 -69.0949 87 -68.5265 88 -67.9242 89 -68.8065 90 -68.1382
91 -69.3130 92 -67.3245 93 -67.9979 94 -67.8193 95 -67.5511
96 -69.2961 97 -67.7060 98 -68.3225 99 -67.8951 100 -67.9251
101 -68.9441 102 -67.7982 103 -69.2844 104 -82.8608 105 -68.7535
106 -69.8324 107 -70.1951 108 -69.8670 109 -74.8930 110 -68.4621
111 -67.7142 112 -68.7360 113 -69.5518 114 -67.4508 115 -68.6045
116 -68.5678 117 -68.1864 118 -68.2169 119 -68.6429 120 -68.1378
121 -68.2369 122 -68.7780 123 -67.7391 124 -68.1009 125 -68.4382
126 -68.5039 127 -68.6808 128 -67.9285 129 -67.9005 130 -67.5806
131 -67.3230 132 -69.0668 133 -67.8225 134 -68.0484 135 -68.3458
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.442 25.735 0.008 0.004 0.003 0.015 0.008 0.006
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total augmentation occupancy for first ion, spin component: 1
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0.171 -0.107 0.076 -0.038 -2.463 -0.027 0.014 0.867
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1454.52230 1454.52230 1454.52230
Ewald -13534.23833-12058.01614-11045.56937 -2294.25767 -86.63061 -1090.99432
Hartree 9519.02430 10396.10100 11424.64744 -1623.95900 -81.20348 -512.22420
E(xc) -3900.80615 -3898.48197 -3897.35726 -2.23179 -0.78354 -1.14687
Local -12093.99022-14387.11474-16378.73231 3746.07749 182.77817 1578.13637
n-local -787.98094 -794.19162 -817.19169 9.23485 17.30926 15.07673
augment 794.19767 778.13935 779.99354 16.60066 2.43900 6.67417
Kinetic 21590.49890 21459.40523 21590.23666 84.26663 -41.99367 0.62279
Fock -723.34033 -717.69800 -719.12103 -5.76538 -0.36236 -1.00355
-------------------------------------------------------------------------------------
Total 2317.8872058 2232.6654309 2391.4282898 -70.0342295 -8.4472327 -4.8588811
in kB 1283.3889263 1236.2025567 1324.1078243 -38.7771909 -4.6771408 -2.6903096
external PRESSURE = 1281.2331024 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.06 kB
total pressure = 1284.29 kB
Total+kin. 1286.289 1239.236 1327.345 -38.899 -4.574 -2.329
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2893.64
direct lattice vectors reciprocal lattice vectors
14.250000000 0.000000000 0.000000000 0.070175439 0.000000000 0.000000000
0.000000000 14.250000000 0.000000000 0.000000000 0.070175439 0.000000000
0.000000000 0.000000000 14.250000000 0.000000000 0.000000000 0.070175439
length of vectors
14.250000000 14.250000000 14.250000000 0.070175439 0.070175439 0.070175439
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.189E+02 0.126E+02 -.243E+02 -.220E+02 -.153E+02 0.323E+02 -.159E+00 0.238E+01 0.151E+01
0.446E+02 0.151E+02 0.853E+01 -.501E+02 -.447E+01 -.286E+02 -.179E+01 -.293E+01 0.132E+01
0.404E+02 0.608E+02 -.489E+02 -.578E+02 -.248E+02 0.664E+02 0.630E+01 -.476E+01 0.200E+01
0.167E+02 0.176E+02 0.199E+01 -.208E+02 -.759E+01 -.127E+02 -.122E+01 0.358E+00 0.159E+01
0.227E+02 -.234E+02 -.281E+01 -.248E+02 0.479E+02 -.183E+01 0.806E+00 -.187E+01 -.213E+01
0.257E+00 0.398E+02 -.296E+02 -.313E+01 -.485E+01 0.118E+02 0.625E-01 -.434E+01 -.133E+00
-.669E+02 -.532E+02 0.657E-02 0.214E+02 0.416E+02 -.198E+02 0.308E+01 0.537E+01 0.344E+01
-.289E+02 -.654E+02 -.448E+02 0.158E+02 0.179E+02 0.539E+02 -.307E+01 0.691E+01 -.203E+01
-.884E+02 0.254E+02 0.634E+02 0.530E+02 -.209E+02 -.510E+02 0.400E+01 -.847E-01 0.345E+01
-.103E+03 0.321E+01 -.307E+02 0.833E+02 -.248E+02 0.214E+02 0.269E+01 -.141E+01 0.176E+01
-.507E+02 -.194E+02 0.660E+02 0.494E+02 0.204E+02 -.436E+02 -.395E+01 0.104E+01 -.242E+01
-.159E+02 -.491E+02 -.493E+02 0.252E+02 0.569E+02 0.426E+02 -.503E+00 -.376E+01 0.159E+01
0.431E+02 0.181E+02 -.219E+02 -.463E+02 -.335E+02 0.117E+02 0.545E-01 0.341E+01 0.704E+00
0.785E+02 0.116E+02 -.888E+01 -.727E+02 -.201E+01 -.151E+02 0.696E+00 -.273E+01 0.406E+01
-.622E+02 -.359E+02 0.451E+02 0.581E+02 0.209E+02 -.423E+02 -.343E+00 0.232E+01 -.200E+01
-.136E+02 0.119E+01 0.380E+02 -.750E+01 -.109E+02 -.977E+01 0.218E-01 0.244E+01 -.427E+01
0.913E+01 -.703E+00 0.507E+02 -.615E+01 -.264E+02 -.283E+02 -.135E+01 0.421E+01 -.845E+00
0.705E+01 -.345E+02 -.384E+02 0.228E+01 0.169E+02 0.540E+02 -.567E+01 0.298E+01 0.313E+00
-.356E+02 -.197E+02 0.517E+01 0.671E+01 0.141E+02 0.279E+01 0.266E+00 0.336E+01 -.340E+01
-.706E+02 -.696E+01 -.394E+02 0.698E+02 0.171E+02 0.210E+02 -.217E+01 0.534E+00 0.520E+00
-.567E+02 -.401E+02 -.371E+01 0.564E+02 0.417E+02 -.564E+01 0.506E+01 0.242E+01 -.153E+01
-.799E+01 0.878E+01 -.352E+02 0.472E+01 0.191E+02 0.233E+02 0.433E+00 -.220E+01 -.111E+01
-.322E+02 -.358E+02 0.245E+02 0.282E+02 0.338E+02 -.218E+00 0.259E+00 0.253E+00 -.230E+01
-.343E+02 -.359E+02 -.203E+02 0.267E+02 0.323E+02 0.207E+02 -.214E+00 0.135E+01 0.278E+01
-.324E+02 0.201E+02 0.899E+01 0.471E+02 -.894E+01 0.769E+00 -.294E+01 0.199E-01 -.231E+01
-.191E+02 0.295E+02 0.105E+02 0.598E+01 -.247E+02 -.906E+01 0.250E+01 -.188E+01 -.134E+01
-.116E+02 0.409E+02 0.175E+02 0.342E+02 -.194E+02 -.892E+01 -.120E+01 -.234E+01 -.176E+00
-.764E+00 -.618E+02 0.130E+02 -.421E+01 0.688E+02 -.141E+01 -.304E+01 -.138E+01 -.303E+01
0.340E+02 -.385E+02 0.314E+02 -.536E+01 0.275E+02 -.248E+02 -.204E+01 0.231E+01 0.998E+00
0.908E+01 0.431E+02 -.383E+02 -.228E+02 -.460E+02 0.245E+02 0.580E+00 0.110E+01 0.103E+01
-.182E+02 0.713E+02 -.348E+02 -.113E+02 -.470E+02 0.429E+02 0.394E+01 -.346E+01 -.298E+01
-.601E+02 -.284E+02 0.147E+02 0.460E+02 0.583E+01 -.192E+02 0.928E-01 0.863E+01 0.236E+01
0.532E+02 0.249E+02 0.316E+02 -.288E+02 -.538E+02 -.216E+02 -.372E+01 0.192E+01 -.556E+01
0.225E+02 0.403E+02 -.115E+02 -.174E+02 -.478E+02 0.188E+02 -.189E+01 -.113E+01 -.188E+01
0.251E+02 0.607E+00 0.101E+01 -.279E+02 -.100E+02 -.360E+01 -.152E+01 -.737E+00 0.340E+00
0.117E+02 -.138E+02 -.704E+01 0.174E+01 0.119E+02 0.135E+02 -.112E+01 0.728E+00 -.840E+00
-.273E+02 0.120E+02 -.827E+02 0.368E+02 0.633E+01 0.834E+02 0.203E+01 0.140E+01 0.324E+01
0.863E+02 -.415E+01 0.416E+02 -.725E+02 0.356E+02 -.605E+02 -.473E+01 -.290E+01 -.293E+01
-.430E+02 0.560E+02 -.904E+02 0.435E+02 -.342E+02 0.688E+02 0.878E+01 0.115E+00 0.105E+01
-.196E+02 -.581E+02 0.822E+02 0.169E+02 0.584E+02 -.802E+02 0.694E+01 0.427E+01 0.556E+00
0.247E+02 0.146E+02 -.449E+02 -.324E+02 -.239E+02 0.311E+02 0.270E+01 -.394E+00 0.414E+01
-.219E+02 -.513E+02 0.685E+02 0.717E+01 0.521E+02 -.599E+02 0.332E+01 0.196E+01 0.731E+00
0.240E+02 -.694E+01 0.157E+02 -.246E+02 0.180E+02 -.926E+01 -.769E+00 0.153E+01 0.174E+01
0.272E+02 0.941E+02 0.283E+02 -.347E+02 -.879E+02 -.357E+02 0.382E+01 0.105E+01 0.370E+01
0.963E+02 0.231E+02 -.823E+02 -.686E+02 -.252E+02 0.660E+02 0.193E+01 -.191E+01 0.676E+01
-.343E+01 0.575E+02 0.624E+02 -.870E-01 -.376E+02 -.308E+02 0.163E+01 -.211E+00 -.401E+01
0.857E+02 0.389E+02 0.103E+02 -.516E+02 -.623E+02 -.490E+01 -.628E+01 -.170E+00 -.632E+01
0.243E+02 -.488E+02 -.488E+02 -.139E+02 0.249E+02 0.604E+02 0.115E+00 0.340E+01 0.367E+00
-.159E+02 -.856E+02 0.279E+02 0.153E+02 0.454E+02 -.475E+02 -.143E+00 -.630E+00 0.897E+00
-.213E+02 -.439E+02 0.428E+01 0.254E+02 0.332E+02 0.999E+00 -.711E-01 0.949E+00 -.259E+01
-.716E+01 -.477E+02 -.303E+02 0.130E+02 0.426E+02 0.110E+02 0.267E+01 -.108E+01 0.319E+01
0.345E+02 -.142E+02 0.615E+02 -.310E+02 -.202E+01 -.595E+02 0.503E+01 -.513E+01 -.141E+01
0.154E+01 -.533E+02 -.246E+02 0.104E+02 0.280E+02 0.329E+01 -.109E+01 0.187E+01 0.425E+01
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0.626E+02 0.391E+02 -.949E+02 -.518E+02 -.706E+02 0.142E+03 -.183E+01 0.418E+01 -.301E+02
-.787E+02 -.680E+02 0.286E+02 0.937E+02 0.787E+02 -.554E+02 -.267E+02 -.721E-01 0.187E+01
0.470E+02 0.137E+03 -.584E+02 -.584E+02 -.120E+03 0.102E+03 0.144E+00 0.995E+01 -.101E+02
-.130E+03 -.399E+02 0.563E+01 0.116E+03 0.314E+02 -.239E+02 -.222E+02 0.410E+01 -.668E+01
-.895E+02 0.188E+03 -.652E+02 0.303E+02 -.176E+03 0.715E+02 0.283E+02 0.479E+01 -.675E+01
0.724E+02 -.108E+03 0.333E+00 -.726E+02 0.115E+03 0.968E+01 -.266E+02 -.380E+01 -.140E+01
0.797E+01 -.102E+02 -.323E+02 -.199E+01 0.552E+02 0.294E+02 -.780E+01 -.157E+02 -.866E+01
0.251E+01 0.116E+03 0.452E+02 0.489E+00 -.124E+03 -.824E+02 -.746E+01 0.173E+02 0.738E+01
-.485E+02 -.283E+02 0.127E+02 0.552E+02 0.404E+02 0.166E+02 -.116E+02 -.840E+01 -.101E+02
0.142E+03 -.182E+03 -.102E+03 -.130E+03 0.217E+03 0.740E+02 -.519E+01 -.171E+02 0.203E+02
0.952E+02 0.533E+02 -.844E+01 -.132E+03 -.284E+02 0.444E+00 0.175E+02 0.482E+01 -.166E+01
-.435E+02 0.110E+03 0.828E+02 0.859E+01 -.126E+03 -.468E+02 0.118E+02 0.205E+02 -.161E+02
-.852E+02 0.119E+03 0.892E+02 0.688E+02 -.119E+03 -.525E+02 0.105E+02 0.174E+02 -.174E+02
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0.309E+02 -.102E+03 -.483E+01 -.418E+02 0.157E+03 0.156E+02 0.265E+01 -.239E+02 -.124E+01
0.924E+01 0.778E+02 -.540E+02 -.221E+02 -.109E+03 0.446E+02 -.135E+01 0.170E+02 0.531E+01
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0.495E+02 0.172E+03 -.130E+03 -.670E+02 -.215E+03 0.107E+03 -.145E+01 0.221E+02 0.253E+02
0.742E+02 -.469E+02 0.911E+02 -.113E+03 0.672E+02 -.937E+02 0.234E+02 -.154E+02 -.193E+02
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0.120E+02 0.196E+03 0.162E+03 -.568E+02 -.186E+03 -.165E+03 0.194E+02 0.142E+02 -.172E+02
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0.888E+02 -.437E+02 -.117E+03 -.101E+03 0.777E+02 0.568E+02 -.524E+00 -.132E+02 0.281E+02
-.162E+03 0.560E+02 0.167E+03 0.154E+03 -.649E+02 -.172E+03 -.836E+01 0.574E+01 0.136E+02
-.150E+03 0.135E+03 -.183E+03 0.128E+03 -.177E+03 0.164E+03 0.241E+01 0.318E+02 0.279E+01
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-.105E+03 0.718E+02 0.111E+03 0.124E+03 -.880E+02 -.125E+03 -.121E+02 0.161E+02 0.172E+02
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0.163E+03 0.939E+02 -.130E+03 -.155E+03 -.666E+02 0.165E+03 0.702E+01 0.277E+01 -.210E+02
-.624E+02 -.120E+03 -.100E+03 0.561E+02 0.926E+02 0.121E+03 -.368E+01 -.539E+01 -.101E+02
0.390E+02 0.152E+02 -.789E+02 -.159E+02 -.417E+01 0.672E+02 -.130E+02 -.604E+01 -.723E+01
-.174E+03 -.524E+02 -.930E+02 0.184E+03 0.723E+02 0.113E+03 -.143E+02 -.171E+02 -.199E+02
0.175E+03 0.197E+02 0.332E+02 -.206E+03 -.827E+01 -.740E+02 0.186E+02 -.253E+01 0.868E+01
0.621E+02 -.197E+03 0.324E+02 -.385E+02 0.198E+03 -.610E+02 -.233E+02 -.777E+01 0.614E+01
0.145E+03 0.472E+02 0.494E+01 -.156E+03 -.808E+02 -.234E+02 0.722E+01 0.261E+02 -.165E+01
-.891E+00 -.325E+02 0.311E+02 -.958E+01 0.236E+02 -.462E+02 0.180E+01 -.557E+01 0.390E+01
-.834E+02 -.819E+02 0.768E+02 0.786E+02 0.433E+02 -.917E+02 -.280E+01 0.270E+01 0.146E+01
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-.828E+02 0.998E+02 0.177E+03 0.749E+02 -.128E+03 -.119E+03 -.102E+02 0.130E+02 -.256E+02
-.616E+01 -.465E+02 0.935E+02 -.278E+02 0.438E+02 -.892E+02 0.145E+02 -.420E+01 0.558E+01
0.640E+02 -.149E+02 0.396E+02 -.948E+02 0.163E+02 -.336E+02 0.162E+02 -.239E+01 0.379E+01
0.605E+02 0.130E+02 0.876E+02 -.811E+02 -.285E+02 -.901E+02 0.657E+01 0.134E+01 0.100E+02
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-.941E+02 -.215E+03 -.451E+02 0.125E+03 0.222E+03 0.194E+02 -.238E+02 -.153E+02 0.132E+02
0.914E+01 -.142E+03 -.493E+02 -.159E+02 0.128E+03 0.462E+02 0.683E+01 -.512E+01 -.241E+01
-.216E+03 -.672E+02 -.281E+02 0.197E+03 0.251E+02 0.572E+02 -.114E+02 0.255E+02 -.103E+02
-.254E+03 -.799E+02 -.116E+02 0.281E+03 0.284E+02 0.415E+02 -.216E+02 0.400E+02 -.245E+02
0.802E+01 -.280E+02 0.117E+02 -.376E+02 0.336E+02 -.696E+01 0.121E+02 -.275E+01 0.561E+01
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-.646E+02 0.552E+02 -.128E+03 0.889E+02 -.379E+02 0.879E+02 -.134E+01 0.446E+01 0.783E+01
-.707E+02 0.242E+02 -.428E+02 0.347E+02 -.510E+02 0.379E+02 0.710E+01 0.178E+02 -.868E+01
-.220E+02 -.200E+03 0.162E+02 0.140E+02 0.220E+03 -.502E+02 0.110E+02 -.369E+02 0.229E+02
0.607E+02 0.983E+02 -.539E+02 -.792E+02 -.127E+03 0.500E+02 0.849E+01 0.216E+02 -.698E+01
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0.145E+03 -.178E+03 -.434E+02 -.133E+03 0.208E+03 0.478E+01 -.293E+01 -.113E+02 0.282E+02
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0.971E+02 0.178E+02 0.203E+01 -.106E+03 -.416E+02 0.214E+02 0.153E+02 0.158E+02 -.195E+02
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-.561E+02 -.635E+02 -.107E+03 0.716E+02 0.989E+02 0.133E+03 -.993E+01 -.143E+02 -.161E+02
-.307E+02 0.102E+01 0.428E+02 0.553E+02 -.153E+02 -.510E+02 -.134E+02 0.107E+02 0.117E+02
-.843E+02 -.721E+02 -.809E+02 0.740E+02 0.786E+02 0.976E+02 -.702E+01 -.693E+01 -.133E+02
0.563E+02 0.665E+02 0.344E+02 -.716E+02 -.484E+02 -.436E+02 0.184E+02 0.207E+01 0.562E+01
0.327E+01 -.236E+01 -.394E+02 -.420E+02 -.355E+01 0.442E+02 0.116E+02 0.715E+00 -.423E+01
-.296E+02 -.557E+02 0.146E+03 0.410E+02 0.611E+02 -.111E+03 0.397E+01 -.126E+02 -.270E+02
0.480E+02 0.598E+02 -.959E+02 0.424E+01 -.644E+02 0.921E+02 -.955E+01 0.528E+01 -.362E+01
-.320E+02 0.529E+01 0.650E+02 0.647E+02 0.177E+02 -.722E+02 -.119E+02 -.101E+02 0.784E+01
-.124E+02 -.466E+02 0.516E+02 -.520E+00 0.563E+02 -.678E+02 0.407E+01 0.180E+00 0.117E+02
-.579E+02 -.165E+03 -.499E+02 0.481E+01 0.198E+03 0.555E+02 0.766E+01 -.196E+02 -.112E+02
0.585E+02 -.138E+02 0.127E+02 -.100E+03 -.228E+01 -.501E+01 0.202E+02 0.113E+02 0.318E+01
0.518E+02 0.166E+02 0.274E+02 -.504E+02 -.374E+02 -.330E+02 0.428E+01 0.747E+01 0.601E+01
0.593E+02 -.722E+02 -.881E+02 -.645E+02 0.743E+02 0.135E+03 0.579E+01 0.116E+02 -.208E+02
0.590E+02 0.553E+02 -.420E+02 -.703E+02 -.652E+02 0.424E+02 0.584E+01 -.299E+01 -.188E+01
0.380E+02 0.141E+03 0.215E+02 -.267E+02 -.176E+03 -.437E+02 0.173E+01 0.154E+02 0.950E+01
0.188E+03 0.179E+03 -.603E+02 -.203E+03 -.161E+03 0.322E+02 0.157E+02 -.126E+02 0.186E+02
-.173E+02 -.115E+03 -.803E+01 0.423E+02 0.134E+03 0.143E+02 -.751E+01 -.157E+02 -.487E+01
-.956E+02 0.315E+02 0.630E+02 0.696E+02 -.498E+02 -.492E+02 -.242E+01 0.126E+02 -.175E+01
-.130E+02 0.894E+02 0.170E+02 -.173E+02 -.769E+02 -.230E+02 0.799E+01 0.209E+01 0.103E+01
-.146E+03 0.518E+02 0.121E+02 0.169E+03 -.773E+02 -.291E+02 -.234E+02 -.190E+00 0.928E+01
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-----------------------------------------------------------------------------------------------
-.253E+03 -.326E+03 0.133E+03 0.154E-11 0.388E-12 0.199E-11 0.464E+02 0.131E+03 -.845E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.21243 1.07723 13.60511 -3.348714 -0.278128 9.495002
4.16499 1.41868 5.54669 -7.226602 7.745786 -18.710570
1.15878 3.10120 1.50761 -11.152956 31.250606 19.369841
1.63891 1.34884 7.25627 -5.262994 10.311502 -9.185964
4.31282 1.53539 11.54736 -1.248754 22.606011 -6.702318
0.89662 4.09892 8.49213 -2.875095 30.736849 -17.894934
2.34000 5.65819 5.25911 -42.504259 -6.424526 -16.323150
0.80718 7.64312 2.10759 -16.083862 -40.730858 7.050753
2.62239 6.08049 12.99722 -31.443066 4.529298 15.875647
0.67060 8.80508 9.05634 -17.350432 -22.949749 -7.481686
2.57973 8.78410 11.58500 -5.223620 1.843882 20.033679
0.87893 10.42176 0.51565 8.774077 4.064915 -5.051665
4.14540 10.62527 5.28885 -3.069358 -12.052912 -9.404883
4.34790 13.31314 3.69653 6.538606 6.939434 -19.980307
1.41389 10.80894 7.00575 -4.493895 -12.739648 0.831818
1.46882 13.12860 9.12965 -20.928793 -7.379079 23.990768
4.24483 12.96360 10.20306 1.643940 -22.940091 21.560003
6.44669 1.33907 13.71503 3.804308 -14.604460 15.769407
5.38203 3.40701 1.64393 -28.595667 -2.403412 4.632509
8.00207 3.38530 3.33680 -2.897055 10.708917 -17.849023
6.84753 1.05495 6.75454 4.591325 4.009987 -10.749689
8.89520 1.54985 12.04994 -2.844655 25.757031 -13.020451
5.95456 3.40452 8.37311 -3.745819 -1.840924 22.018714
5.24251 6.32967 0.48039 -7.863903 -2.230676 3.068266
7.37437 5.90940 5.23917 11.743409 11.162892 7.424265
5.50674 9.26031 1.73136 -10.696433 2.920233 0.139503
7.98666 8.37524 3.46491 21.372749 19.185545 8.341772
4.75958 5.74669 7.06367 -7.944686 5.626452 8.584075
7.34561 5.89036 12.51518 26.680734 -8.609932 7.521843
7.74960 8.23692 10.39072 -13.179612 -1.853957 -12.683956
5.72272 11.71152 13.83681 -25.711791 20.844686 5.212165
8.35972 13.16012 3.56035 -14.015693 -14.125614 -2.214868
6.67643 10.16520 6.98663 20.720858 -26.966915 4.606509
8.28318 10.67208 12.41805 3.300606 -8.583441 5.386646
6.91632 12.82721 8.45208 -4.359731 -10.105585 -2.231548
9.07744 12.97995 10.71221 12.297741 -1.232716 5.602526
11.26373 1.78611 13.92601 11.400004 19.640196 3.748842
13.95810 0.92526 4.93701 9.284691 28.542088 -21.677345
10.06106 4.48675 1.04888 9.060584 21.800588 -20.427168
11.73809 0.77315 7.27689 4.119285 4.578700 2.578462
13.80987 1.22757 12.04459 -5.054337 -9.689964 -9.768696
10.59255 3.05887 9.11056 -11.443918 2.658013 9.265063
13.05839 4.01465 10.73942 -1.332456 12.535769 8.141154
12.73130 6.91906 6.47663 -3.881081 7.340600 -3.739342
10.64143 7.60697 1.64984 29.668644 -3.886370 -9.727499
13.10195 5.98687 13.29264 -1.985490 19.599793 27.629385
10.50013 8.45498 9.02665 27.895428 -23.515477 -0.743172
10.33220 10.46536 0.23613 10.461249 -20.614521 11.839229
13.05435 10.50537 5.14419 -0.661640 -40.746454 -18.717360
10.50001 13.46078 1.52643 4.033118 -9.689231 2.750871
13.20160 12.76196 2.97679 8.426455 -6.075426 -16.182968
10.84646 10.97250 7.31991 8.475334 -21.286609 0.610918
12.78155 10.05351 12.64910 10.910923 -23.416311 -17.041273
11.88559 12.79976 9.41616 19.673301 -3.492755 23.017422
2.95891 13.98646 14.15714 8.564013 -26.441428 13.013249
4.83103 2.75308 4.94125 -16.176693 10.371336 -24.505632
1.70830 1.82264 0.70225 -11.200221 28.468315 32.245223
3.28618 4.89613 4.19008 -39.347208 -3.570973 -25.730044
3.80032 2.94504 2.16746 -26.185468 18.451508 -1.602108
2.64795 3.89613 1.92951 -31.222531 2.535532 8.363958
3.06972 1.82699 6.67779 -3.144325 26.682227 -12.916072
0.90322 0.63693 5.99962 -5.647888 11.504300 -28.793616
1.84781 0.30065 8.47571 -6.828453 2.398477 17.629462
4.47562 2.77974 10.41824 6.343678 14.941856 -4.231964
0.81632 2.59204 7.89419 -16.364723 30.469278 -9.904733
2.11113 4.74563 12.24030 -21.098429 8.263226 17.576898
5.39104 2.19145 9.38849 -4.189680 21.214964 16.192733
2.23079 4.37213 9.40334 -1.624247 18.559338 4.845219
3.19328 1.97825 12.63460 -7.716756 27.434015 9.257987
0.93397 0.72076 12.69436 -14.458999 -11.290782 -3.252837
0.38050 3.97498 0.29302 -9.732934 39.215994 33.186194
1.18847 6.63754 4.52429 -24.406744 -1.383318 -21.466498
1.70888 6.51093 1.26150 -41.211642 -11.711979 6.522658
4.24367 9.42113 4.10627 -19.052999 -17.307537 6.427035
4.37814 9.99295 2.73764 -11.955915 2.763570 -24.690267
1.65020 7.67403 3.56920 -34.313160 -29.981986 -10.238985
1.28773 4.51249 5.92411 -22.011427 26.612580 -23.519967
14.07922 7.63574 7.15081 -22.551048 -30.153628 -12.987652
0.74904 5.12551 7.16447 -13.086400 18.450111 -26.747490
2.88017 7.21441 11.87195 -17.614367 -2.096919 10.724902
0.37020 7.24422 8.49077 -19.629996 -5.718157 -16.626906
2.22434 9.18903 13.19059 -15.028122 6.483783 11.781310
3.88049 9.45704 10.92754 4.552232 2.188020 6.478526
1.31799 8.78155 10.54173 -23.990048 -10.589440 18.604960
1.38318 6.54353 14.06741 -32.207748 -5.412564 25.144019
13.52523 4.97715 0.38907 16.576185 30.412291 10.601809
0.89324 9.13256 1.52749 -10.425305 -34.141368 9.796524
4.59169 12.06615 4.71382 8.108200 3.974783 -20.032640
0.92631 11.77851 1.50917 -5.268580 -0.351782 -3.315747
3.63414 0.34518 4.43232 -9.201476 8.486707 -30.724389
5.89616 13.92343 3.34042 -3.810013 -8.748877 -21.432723
3.49083 12.81441 2.43377 -2.953657 -3.249294 -20.034925
2.72277 10.89521 6.04293 -8.402882 -15.310145 -10.629780
0.14115 10.58582 6.02632 -8.191480 -35.460295 -13.313348
1.67689 9.57102 8.02291 -5.699037 -30.199408 2.520075
4.90272 11.91041 11.35581 -19.813934 -13.015806 28.293206
0.99423 12.12199 7.92407 -17.058588 -7.587526 10.865740
3.88976 0.17863 10.77116 -12.166692 -1.355243 10.337148
5.36537 12.91105 9.03328 -12.952880 -14.096241 9.102757
2.80014 12.37654 9.73078 -12.860481 -23.952304 23.687643
2.23235 10.56509 13.78497 3.026899 -9.537385 -9.921632
13.84001 10.37076 13.82149 1.161358 -19.231710 -5.933734
6.81750 14.06360 0.09258 -30.645701 -11.888039 16.740921
8.81742 2.16925 4.06672 3.286788 -7.839498 3.082061
5.62311 2.41752 0.35870 -15.719311 2.356779 11.135108
7.72961 4.58506 4.39206 9.720846 10.333677 -2.163905
9.04907 3.77987 2.14210 22.842664 22.569291 -31.403052
6.54083 2.98094 2.69505 -28.081862 -6.545875 -14.851582
7.59600 0.95866 5.13928 3.087245 -21.267331 -7.169685
5.34662 0.62393 6.36857 -8.754423 -4.215439 -11.876811
7.40548 0.00315 7.81923 12.680475 14.672353 1.468630
8.58972 2.58675 10.76069 8.496089 16.376403 -5.329396
6.91051 2.57518 7.32996 7.093618 15.251163 11.846905
6.65806 4.49216 12.06139 9.092043 -5.226980 0.859242
9.54544 1.91790 9.79884 -1.560430 26.354261 10.662366
6.87071 4.50953 9.17842 10.808249 4.400433 19.725420
7.93594 1.86620 13.34110 3.949813 18.858147 7.620187
5.68812 1.16051 12.29299 9.166064 -1.849118 5.317053
5.49155 5.02246 1.44381 -18.373306 -1.410760 1.388280
7.24224 7.14357 4.18054 5.828161 20.553303 -2.772393
5.02582 7.76031 1.25212 -25.227370 -5.013560 -0.119290
7.93232 9.65548 4.65160 16.084720 -9.287986 4.662430
9.40882 7.87803 2.82831 41.258741 1.544827 -8.018205
7.02357 9.07994 2.33166 18.983751 11.372153 2.030648
5.88908 5.80897 5.91750 -8.143721 9.919402 -2.742719
3.32205 6.21303 6.43067 -44.210024 10.079641 -7.357949
4.69801 4.18720 7.66370 -18.220895 -2.896630 11.484391
7.38109 6.89884 11.22790 6.393281 -12.034184 1.380015
5.08724 6.54381 8.43866 1.548178 15.556986 22.494312
7.85377 9.48713 11.39736 -4.553177 -13.336724 -1.805385
9.02284 7.94065 9.45711 13.349151 -17.258578 -11.161549
6.47813 8.50850 9.27962 2.381319 4.108945 -6.749232
6.52297 6.54651 13.75063 16.310004 0.480688 0.603110
3.94863 5.88422 13.87876 -28.800611 -3.681888 11.791337
5.46069 10.39533 0.52235 -21.138445 15.024756 -4.747111
9.16972 11.82098 3.90772 -4.655602 -25.316048 -6.385647
5.76441 13.11263 0.53310 0.580843 0.381179 -7.352644
8.29210 13.98861 5.07443 -12.624156 1.654413 -14.400391
9.15883 13.90179 2.37046 -14.435304 -5.735266 -2.797344
6.78218 12.75817 3.18091 -6.367149 0.697701 -12.583642
7.82364 9.28937 6.10113 1.247916 -0.401442 -3.474061
5.17242 9.99123 6.40827 9.824170 -24.825968 5.951747
6.90180 9.74486 8.60376 -5.163796 -30.071698 -11.556356
9.30148 11.70017 11.68719 22.615913 -16.171089 10.056596
6.92910 11.75041 7.22595 3.649628 -32.794299 -19.363787
8.64023 0.00964 11.60710 -3.054643 16.459240 10.664007
10.44490 13.34952 9.91418 33.255773 9.653754 7.395350
7.87991 12.53403 9.70558 -3.748246 -20.269002 9.891742
6.97772 11.52580 12.87322 -22.948867 7.991212 7.884561
4.41760 12.04807 12.75704 -7.112223 -9.831689 13.866135
10.81516 0.48729 0.56285 9.595380 4.461885 1.292772
0.44534 2.23806 4.07769 -8.811115 31.930050 -27.500868
11.06475 3.23475 0.50056 15.387990 40.634141 1.309778
12.84407 5.72846 5.38903 11.616356 21.852092 -7.780413
0.02399 2.71218 2.70981 24.088178 30.860833 0.899440
10.54027 5.87829 1.78405 35.559937 23.746361 -19.986065
12.66137 1.12571 5.92043 5.692033 23.178716 -15.055416
10.33220 0.18298 6.78474 -3.503906 7.097154 -6.227118
12.46773 13.95617 8.36318 16.275192 -0.759977 21.609625
13.78415 2.65242 11.27611 3.197414 -1.889977 10.128377
11.51651 2.19824 8.08058 4.999490 17.893792 4.859761
13.12608 5.14965 11.90666 -1.474439 36.995694 37.431659
13.90240 4.49933 9.43310 -2.097084 37.433831 -16.204130
11.52981 3.73199 10.27575 -16.414157 16.682068 6.892369
12.75198 1.38570 13.30177 17.375139 6.888505 3.376701
10.39600 1.84784 12.55596 6.584765 24.651243 -13.310094
8.84282 4.70290 14.10211 27.791707 23.078108 -11.782139
12.00947 8.21057 5.64033 30.808638 -29.563491 -16.081148
11.15451 7.51312 14.24637 23.700168 -29.759979 8.983717
12.90139 8.86835 4.63727 -8.831441 -46.401488 -3.558872
13.48017 6.99362 2.21041 2.981357 5.478281 0.387246
12.35850 7.94461 2.42898 22.194887 -34.942771 0.511630
11.45498 6.48826 7.45995 27.979283 19.854392 -3.241124
8.44481 6.21223 6.41988 34.348351 19.833226 17.851592
9.71708 4.19013 8.33211 9.069001 19.788317 3.961354
13.75258 7.56885 13.10239 -20.381905 -21.446743 15.749477
11.54247 7.16508 8.76626 12.331685 -7.888099 -21.917108
12.89322 8.41922 12.18646 8.105049 -19.589457 20.343036
13.45786 9.48120 9.09755 -15.659410 -24.904032 9.878092
11.15709 9.12661 10.35065 26.522997 -20.545847 16.595377
11.49348 6.16671 13.73042 19.797165 19.456399 14.561083
8.95219 5.72196 13.05254 24.800293 -2.793571 13.254234
10.65250 9.33021 1.34470 25.371657 -39.443153 6.962841
13.22026 11.33041 3.75894 3.957166 -31.828003 -22.664940
10.26948 12.01571 0.79757 4.847152 -17.630953 4.889274
13.85040 13.91410 3.92262 10.560451 11.212196 -19.580781
13.90563 12.54344 1.46490 19.739624 -11.439358 -3.984534
11.73569 13.29129 2.57313 16.204690 -7.606484 -1.097645
11.73291 10.91741 5.93446 -0.639100 -31.283429 -18.994687
9.68906 12.04408 7.21334 -15.493162 -2.236215 -10.367532
10.40710 9.44689 7.74144 8.654076 -39.066635 -12.838925
13.14720 11.01087 11.25373 0.579621 -5.896386 8.053229
11.94346 11.43944 8.51355 21.731813 -19.179364 20.829550
13.74057 0.18742 10.63811 -2.614517 -18.974248 17.843080
0.51266 13.34309 10.53248 -26.852330 -4.209266 10.869151
12.29053 12.18436 11.02694 35.085900 -9.718397 -2.367774
11.36192 10.49388 13.22497 15.868578 -23.175102 -4.566695
8.89714 10.07649 13.79531 9.967976 -25.694515 17.503870
13.55060 5.06036 5.45487 2.378637 4.768950 -1.729478
12.50417 8.33259 3.42121 1.888025 -5.488708 -3.802095
6.81017 4.24699 11.12106 1.773109 -0.426522 0.891273
6.45255 5.40880 9.12850 1.135049 0.905555 2.321382
4.27817 3.51608 4.64264 -4.953218 0.717644 -4.117465
2.92475 4.64479 3.28788 -6.655318 -0.881016 -4.102574
9.21082 5.64387 6.62195 6.324509 2.826652 1.689150
8.82512 4.38169 8.69102 2.281163 1.392480 2.214106
4.23657 10.35512 11.11152 -0.225062 1.163660 2.616685
5.43555 7.46147 8.56000 2.382626 3.304567 2.876294
3.31920 13.32969 13.51799 2.316013 -6.501796 1.179066
3.26690 13.37160 1.65444 0.701630 -1.316873 -0.509598
8.75507 11.05777 4.39213 -1.103491 -4.399784 -2.115517
10.03672 13.43883 6.93844 0.912037 2.824466 -1.758270
2.21336 4.69272 11.26027 -1.414539 1.748394 2.441980
3.11026 4.12472 9.05485 -0.837241 1.642118 1.614601
13.15983 10.38624 8.83648 0.398207 -3.987050 3.237745
12.12014 9.26937 10.14108 1.185571 -3.930093 3.227521
-----------------------------------------------------------------------------------
total drift: -196.937125 -178.555245 36.948297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1856.1828527632 eV
energy without entropy= -1856.2111932550 energy(sigma->0) = -1856.19229959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 726581694 0 0
RANDOM_SEED = 726581694 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -1856.182853 see above
kinetic energy EKIN = 20.576972
kin. lattice EKIN_LAT= 0.000000 (temperature 740.42 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = -1835.605881 eV
maximum distance moved by ions : 0.54E-02
--------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4519591E+04 (-0.2327784E+04)
number of electron 1098.0000504 magnetization
augmentation part 109.1088152 magnetization
free energy = 0.267885159767E+04 energy without entropy= 0.267884279105E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1125230E+04 (-0.4091136E+04)
number of electron 1098.0000427 magnetization
augmentation part 102.3412732 magnetization
free energy = 0.155362137235E+04 energy without entropy= 0.155368957042E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1014287E+04 (-0.6279522E+04)
number of electron 1098.0000445 magnetization
augmentation part 96.9929190 magnetization
free energy = 0.539334616097E+03 energy without entropy= 0.539332692941E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3945904E+03 (-0.6337004E+04)
number of electron 1098.0000310 magnetization
augmentation part 87.2200751 magnetization
free energy = 0.144744178065E+03 energy without entropy= 0.144751062360E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1558240E+03 (-0.6084528E+04)
number of electron 1098.0000377 magnetization
augmentation part 86.0913594 magnetization
free energy = -0.110798129959E+02 energy without entropy= -0.110807109097E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5374365E+01 (-0.6638662E+04)
number of electron 1098.0000345 magnetization
augmentation part 83.9959252 magnetization
free energy = -0.570544785052E+01 energy without entropy= -0.565752326549E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1594376E+03 (-0.7231510E+04)
number of electron 1098.0000414 magnetization
augmentation part 83.0301516 magnetization
free energy = 0.153732178295E+03 energy without entropy= 0.153713746686E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5557259E+03 (-0.1107482E+05)
number of electron 1098.0000331 magnetization
augmentation part 81.7408591 magnetization
free energy = 0.709458069237E+03 energy without entropy= 0.709484029822E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6057133E+03 (-0.1831800E+05)
number of electron 1098.0000323 magnetization
augmentation part 81.4438974 magnetization
free energy = 0.131517134761E+04 energy without entropy= 0.131516093623E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1111204E+04 (-0.2006294E+05)
number of electron 1098.0000327 magnetization
augmentation part 79.3723003 magnetization
free energy = 0.242637497180E+04 energy without entropy= 0.242636901797E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1834832E+04 (-0.3089250E+05)
number of electron 1098.0000340 magnetization
augmentation part 79.0981082 magnetization
free energy = 0.426120711928E+04 energy without entropy= 0.426122800294E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3305061E+04 (-0.5083048E+05)
number of electron 1098.0000353 magnetization
augmentation part 75.1553273 magnetization
free energy = 0.756626782432E+04 energy without entropy= 0.756632216213E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4659344E+04 (-0.7502147E+05)
number of electron 1098.0000306 magnetization
augmentation part 76.0003508 magnetization
free energy = 0.122256114366E+05 energy without entropy= 0.122256079633E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5930942E+04 (-0.1062754E+06)
number of electron 1098.0000320 magnetization
augmentation part 72.2951632 magnetization
free energy = 0.181565537348E+05 energy without entropy= 0.181566148653E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2387755E+04 (-0.9442113E+05)
number of electron 1098.0000302 magnetization
augmentation part 72.8508591 magnetization
free energy = 0.205443085841E+05 energy without entropy= 0.205443534738E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1528962E+04 (-0.9082997E+05)
number of electron 1098.0000323 magnetization
augmentation part 69.3256027 magnetization
free energy = 0.220732700876E+05 energy without entropy= 0.220732891324E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1921079E+04 (-0.6868639E+05)
number of electron 1098.0000281 magnetization
augmentation part 71.3951504 magnetization
free energy = 0.201521914861E+05 energy without entropy= 0.201522224636E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1943352E+04 (-0.6034368E+05)
number of electron 1098.0000321 magnetization
augmentation part 69.9012000 magnetization
free energy = 0.182088398643E+05 energy without entropy= 0.182088736336E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2280876E+04 (-0.4088114E+05)
number of electron 1098.0000273 magnetization
augmentation part 73.2454523 magnetization
free energy = 0.159279638812E+05 energy without entropy= 0.159280242627E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1709205E+04 (-0.3128822E+05)
number of electron 1098.0000324 magnetization
augmentation part 72.0085818 magnetization
free energy = 0.142187588897E+05 energy without entropy= 0.142187841279E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4114098E+03 (-0.2338566E+05)
number of electron 1098.0000280 magnetization
augmentation part 75.4016030 magnetization
free energy = 0.146301687372E+05 energy without entropy= 0.146301333060E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4810740E+02 (-0.2071900E+05)
number of electron 1098.0000323 magnetization
augmentation part 73.8269587 magnetization
free energy = 0.146782761374E+05 energy without entropy= 0.146783172859E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9291685E+03 (-0.1904998E+05)
number of electron 1098.0000279 magnetization
augmentation part 76.8658253 magnetization
free energy = 0.156074446114E+05 energy without entropy= 0.156074797477E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4023532E+03 (-0.2123021E+05)
number of electron 1098.0000327 magnetization
augmentation part 75.1561437 magnetization
free energy = 0.160097978081E+05 energy without entropy= 0.160098033527E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3241581E+03 (-0.1641008E+05)
number of electron 1098.0000273 magnetization
augmentation part 77.7496701 magnetization
free energy = 0.163339559465E+05 energy without entropy= 0.163339876777E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9621656E+02 (-0.1603167E+05)
number of electron 1098.0000331 magnetization
augmentation part 76.0508757 magnetization
free energy = 0.164301725018E+05 energy without entropy= 0.164301598163E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3486362E+03 (-0.1366524E+05)
number of electron 1098.0000277 magnetization
augmentation part 78.2789997 magnetization
free energy = 0.167788087417E+05 energy without entropy= 0.167788460504E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2746105E+02 (-0.1445308E+05)
number of electron 1098.0000347 magnetization
augmentation part 76.6137139 magnetization
free energy = 0.168062697967E+05 energy without entropy= 0.168062964325E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2454505E+03 (-0.1306551E+05)
number of electron 1098.0000285 magnetization
augmentation part 78.5894219 magnetization
free energy = 0.170517202967E+05 energy without entropy= 0.170517591544E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3135890E+02 (-0.1388084E+05)
number of electron 1098.0000342 magnetization
augmentation part 77.0480855 magnetization
free energy = 0.170203613965E+05 energy without entropy= 0.170204084680E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2846107E+03 (-0.1180450E+05)
number of electron 1098.0000292 magnetization
augmentation part 78.7594640 magnetization
free energy = 0.173049720802E+05 energy without entropy= 0.173049606608E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1534454E+03 (-0.1595913E+05)
number of electron 1098.0000347 magnetization
augmentation part 77.2574271 magnetization
free energy = 0.171515266692E+05 energy without entropy= 0.171515879478E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2415484E+03 (-0.1144418E+05)
number of electron 1098.0000295 magnetization
augmentation part 79.0095639 magnetization
free energy = 0.173930750682E+05 energy without entropy= 0.173931249064E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6299920E+03 (-0.1483893E+05)
number of electron 1098.0000335 magnetization
augmentation part 77.4652322 magnetization
free energy = 0.167630830338E+05 energy without entropy= 0.167631106733E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7390424E+03 (-0.1268387E+05)
number of electron 1098.0000304 magnetization
augmentation part 78.9735706 magnetization
free energy = 0.175021254353E+05 energy without entropy= 0.175020456557E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4875412E+03 (-0.1454224E+05)
number of electron 1098.0000349 magnetization
augmentation part 77.5401468 magnetization
free energy = 0.170145842580E+05 energy without entropy= 0.170145750165E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1620763E+03 (-0.1406598E+05)
number of electron 1098.0000312 magnetization
augmentation part 78.7348210 magnetization
free energy = 0.171766605130E+05 energy without entropy= 0.171766607144E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2577486E+02 (-0.1417173E+05)
number of electron 1098.0000328 magnetization
augmentation part 77.4965026 magnetization
free energy = 0.172024353694E+05 energy without entropy= 0.172024588167E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2726521E+02 (-0.1316727E+05)
number of electron 1098.0000319 magnetization
augmentation part 78.8210472 magnetization
free energy = 0.171751701583E+05 energy without entropy= 0.171751738345E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3716206E+03 (-0.1615984E+05)
number of electron 1098.0000353 magnetization
augmentation part 77.2728636 magnetization
free energy = 0.175467907551E+05 energy without entropy= 0.175468198534E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1868408E+02 (-0.1336970E+05)
number of electron 1098.0000337 magnetization
augmentation part 78.8277498 magnetization
free energy = 0.175281066717E+05 energy without entropy= 0.175280661727E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5020003E+03 (-0.1675150E+05)
number of electron 1098.0000349 magnetization
augmentation part 77.3537973 magnetization
free energy = 0.170261064049E+05 energy without entropy= 0.170261224989E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4786005E+03 (-0.1819998E+05)
number of electron 1098.0000337 magnetization
augmentation part 78.8475138 magnetization
free energy = 0.175047068628E+05 energy without entropy= 0.175046663833E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3408718E+02 (-0.1249765E+05)
number of electron 1098.0000348 magnetization
augmentation part 77.4066566 magnetization
free energy = 0.175387940444E+05 energy without entropy= 0.175388164354E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1660007E+03 (-0.1450997E+05)
number of electron 1098.0000374 magnetization
augmentation part 78.4201045 magnetization
free energy = 0.173727933002E+05 energy without entropy= 0.173727252579E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8886754E+02 (-0.1580593E+05)
number of electron 1098.0000359 magnetization
augmentation part 77.3391323 magnetization
free energy = 0.174616608372E+05 energy without entropy= 0.174616328526E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4301395E+03 (-0.1176946E+05)
number of electron 1098.0000344 magnetization
augmentation part 78.5589588 magnetization
free energy = 0.178918003513E+05 energy without entropy= 0.178918266910E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7926749E+03 (-0.1256887E+05)
number of electron 1098.0000366 magnetization
augmentation part 77.2221139 magnetization
free energy = 0.170991254472E+05 energy without entropy= 0.170991199342E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6131201E+03 (-0.1492049E+05)
number of electron 1098.0000365 magnetization
augmentation part 78.3695105 magnetization
free energy = 0.177122455567E+05 energy without entropy= 0.177121941504E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8436184E+02 (-0.1337291E+05)
number of electron 1098.0000330 magnetization
augmentation part 77.5180954 magnetization
free energy = 0.177966073929E+05 energy without entropy= 0.177965768063E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1483807E+03 (-0.1274541E+05)
number of electron 1098.0000342 magnetization
augmentation part 78.4687604 magnetization
free energy = 0.176482266941E+05 energy without entropy= 0.176482258804E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4631267E+03 (-0.1534547E+05)
number of electron 1098.0000333 magnetization
augmentation part 77.3133786 magnetization
free energy = 0.181113534038E+05 energy without entropy= 0.181113080362E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 53) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5775767E+03 (-0.1324054E+05)
number of electron 1098.0000394 magnetization
augmentation part 78.5816870 magnetization
free energy = 0.175337767147E+05 energy without entropy= 0.175337468971E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 54) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8753692E+03 (-0.2018268E+05)
number of electron 1098.0000347 magnetization
augmentation part 77.1201431 magnetization
free energy = 0.166584075331E+05 energy without entropy= 0.166583814712E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 55) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1144746E+04 (-0.1372405E+05)
number of electron 1098.0000367 magnetization
augmentation part 78.4880793 magnetization
free energy = 0.178031539859E+05 energy without entropy= 0.178032283456E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 56) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1074982E+03 (-0.1324539E+05)
number of electron 1098.0000374 magnetization
augmentation part 77.0466370 magnetization
free energy = 0.179106521793E+05 energy without entropy= 0.179106305411E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 57) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3118370E+03 (-0.1556408E+05)
number of electron 1098.0000363 magnetization
augmentation part 78.0257502 magnetization
free energy = 0.175988152160E+05 energy without entropy= 0.175987851337E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 58) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2508924E+03 (-0.1531042E+05)
number of electron 1098.0000356 magnetization
augmentation part 77.3482998 magnetization
free energy = 0.178497076311E+05 energy without entropy= 0.178497404584E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 59) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2188603E+03 (-0.1258282E+05)
number of electron 1098.0000357 magnetization
augmentation part 78.5295013 magnetization
free energy = 0.176308473582E+05 energy without entropy= 0.176308213679E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 60) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2129804E+03 (-0.1747900E+05)
number of electron 1098.0000340 magnetization
augmentation part 77.1966733 magnetization
free energy = 0.178438278068E+05 energy without entropy= 0.178437996059E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 61) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3331544E+03 (-0.1935899E+05)
number of electron 1098.0000385 magnetization
augmentation part 78.6558455 magnetization
free energy = 0.175106734260E+05 energy without entropy= 0.175107136718E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 62) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6951655E+03 (-0.1738980E+05)
number of electron 1098.0000336 magnetization
augmentation part 77.0145364 magnetization
free energy = 0.168155078769E+05 energy without entropy= 0.168155431233E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 63) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6053369E+03 (-0.1556766E+05)
number of electron 1098.0000370 magnetization
augmentation part 78.4043091 magnetization
free energy = 0.174208447782E+05 energy without entropy= 0.174208296868E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 64) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1000779E+04 (-0.1209786E+05)
number of electron 1098.0000355 magnetization
augmentation part 76.8377012 magnetization
free energy = 0.184216239877E+05 energy without entropy= 0.184216252597E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 65) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5331550E+03 (-0.1473736E+05)
number of electron 1098.0000365 magnetization
augmentation part 78.2271559 magnetization
free energy = 0.178884689786E+05 energy without entropy= 0.178884242447E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 66) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8141359E+03 (-0.1970319E+05)
number of electron 1098.0000331 magnetization
augmentation part 76.8730697 magnetization
free energy = 0.170743331021E+05 energy without entropy= 0.170743450660E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 67) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2251456E+03 (-0.1632145E+05)
number of electron 1098.0000363 magnetization
augmentation part 78.0774731 magnetization
free energy = 0.172994786786E+05 energy without entropy= 0.172994409832E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 68) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4381680E+03 (-0.1259246E+05)
number of electron 1098.0000327 magnetization
augmentation part 77.0014229 magnetization
free energy = 0.177376467013E+05 energy without entropy= 0.177376772678E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 69) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9220741E+02 (-0.1491223E+05)
number of electron 1098.0000376 magnetization
augmentation part 78.1447355 magnetization
free energy = 0.176454392867E+05 energy without entropy= 0.176453990873E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 70) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2353459E+03 (-0.1555181E+05)
number of electron 1098.0000341 magnetization
augmentation part 76.9426429 magnetization
free energy = 0.174100934010E+05 energy without entropy= 0.174101084390E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 71) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1180707E+03 (-0.1520305E+05)
number of electron 1098.0000381 magnetization
augmentation part 78.2452770 magnetization
free energy = 0.175281641332E+05 energy without entropy= 0.175281698566E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 72) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4804834E+03 (-0.1657618E+05)
number of electron 1098.0000353 magnetization
augmentation part 76.9707608 magnetization
free energy = 0.180086475704E+05 energy without entropy= 0.180086759459E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 73) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4496341E+03 (-0.1748659E+05)
number of electron 1098.0000408 magnetization
augmentation part 78.3063661 magnetization
free energy = 0.175590134627E+05 energy without entropy= 0.175590073129E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 74) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7335546E+03 (-0.2033382E+05)
number of electron 1098.0000346 magnetization
augmentation part 76.4091473 magnetization
free energy = 0.168254588586E+05 energy without entropy= 0.168254497127E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 75) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1165956E+03 (-0.1598314E+05)
number of electron 1098.0000385 magnetization
augmentation part 77.9395136 magnetization
free energy = 0.169420544166E+05 energy without entropy= 0.169420629848E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 76) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1016589E+04 (-0.1206897E+05)
number of electron 1098.0000343 magnetization
augmentation part 76.2053101 magnetization
free energy = 0.179586435823E+05 energy without entropy= 0.179586181409E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 77) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1015632E+03 (-0.1419430E+05)
number of electron 1098.0000380 magnetization
augmentation part 78.1106728 magnetization
free energy = 0.178570803369E+05 energy without entropy= 0.178570765251E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 78) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5340553E+03 (-0.1962707E+05)
number of electron 1098.0000337 magnetization
augmentation part 76.4766248 magnetization
free energy = 0.173230250737E+05 energy without entropy= 0.173230463254E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 79) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2916512E+03 (-0.2351223E+05)
number of electron 1098.0000358 magnetization
augmentation part 78.4736226 magnetization
free energy = 0.176146762910E+05 energy without entropy= 0.176146605658E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 80) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1786371E+03 (-0.1778234E+05)
number of electron 1098.0000321 magnetization
augmentation part 76.7462954 magnetization
free energy = 0.174360392066E+05 energy without entropy= 0.174360828306E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 81) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1720950E+03 (-0.1757380E+05)
number of electron 1098.0000370 magnetization
augmentation part 77.9627959 magnetization
free energy = 0.172639442393E+05 energy without entropy= 0.172639393652E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 82) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2135684E+03 (-0.1517165E+05)
number of electron 1098.0000381 magnetization
augmentation part 76.4510920 magnetization
free energy = 0.170503758094E+05 energy without entropy= 0.170504376251E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 83) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2141453E+03 (-0.1786429E+05)
number of electron 1098.0000367 magnetization
augmentation part 77.7629968 magnetization
free energy = 0.172645211016E+05 energy without entropy= 0.172645342856E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 84) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6581926E+03 (-0.1340043E+05)
number of electron 1098.0000339 magnetization
augmentation part 76.3095167 magnetization
free energy = 0.179227136771E+05 energy without entropy= 0.179227648649E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 85) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1332257E+03 (-0.1638654E+05)
number of electron 1098.0000375 magnetization
augmentation part 78.2318834 magnetization
free energy = 0.177894879656E+05 energy without entropy= 0.177894887160E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 86) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1064694E+04 (-0.2402971E+05)
number of electron 1098.0000350 magnetization
augmentation part 76.2339665 magnetization
free energy = 0.167247935343E+05 energy without entropy= 0.167247710706E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 87) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5427080E+03 (-0.1836456E+05)
number of electron 1098.0000402 magnetization
augmentation part 78.1107784 magnetization
free energy = 0.172675015517E+05 energy without entropy= 0.172675138279E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 88) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1239193E+03 (-0.1842117E+05)
number of electron 1098.0000299 magnetization
augmentation part 76.3627739 magnetization
free energy = 0.171435822764E+05 energy without entropy= 0.171435290789E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 89) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4988272E+03 (-0.1654326E+05)
number of electron 1098.0000370 magnetization
augmentation part 77.5338423 magnetization
free energy = 0.176424094885E+05 energy without entropy= 0.176424440478E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 90) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1252767E+02 (-0.1768226E+05)
number of electron 1098.0000343 magnetization
augmentation part 76.0124559 magnetization
free energy = 0.176298818189E+05 energy without entropy= 0.176298894521E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 91) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7113732E+02 (-0.1661112E+05)
number of electron 1098.0000420 magnetization
augmentation part 77.8923220 magnetization
free energy = 0.175587444966E+05 energy without entropy= 0.175586918561E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 92) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4352019E+03 (-0.2236466E+05)
number of electron 1098.0000296 magnetization
augmentation part 76.2334645 magnetization
free energy = 0.171235425492E+05 energy without entropy= 0.171235259624E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 93) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8178935E+03 (-0.1686932E+05)
number of electron 1098.0000380 magnetization
augmentation part 78.5487226 magnetization
free energy = 0.179414360755E+05 energy without entropy= 0.179414854142E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 94) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9116099E+03 (-0.2074333E+05)
number of electron 1098.0000385 magnetization
augmentation part 76.4249887 magnetization
free energy = 0.170298261378E+05 energy without entropy= 0.170298451699E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 95) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4456374E+03 (-0.2145030E+05)
number of electron 1098.0000399 magnetization
augmentation part 78.2192886 magnetization
free energy = 0.165841887696E+05 energy without entropy= 0.165841763388E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 96) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1185011E+03 (-0.1687702E+05)
number of electron 1098.0000324 magnetization
augmentation part 76.3125301 magnetization
free energy = 0.164656876885E+05 energy without entropy= 0.164656625084E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 97) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1390031E+04 (-0.1335412E+05)
number of electron 1098.0000393 magnetization
augmentation part 77.9016406 magnetization
free energy = 0.178557184558E+05 energy without entropy= 0.178556967110E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 98) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8268988E+03 (-0.1239119E+05)
number of electron 1098.0000327 magnetization
augmentation part 75.9320986 magnetization
free energy = 0.186826173041E+05 energy without entropy= 0.186826203968E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 99) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2420142E+04 (-0.2619727E+05)
number of electron 1098.0000379 magnetization
augmentation part 78.2625285 magnetization
free energy = 0.162624754017E+05 energy without entropy= 0.162624481622E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 100) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1649266E+03 (-0.1857331E+05)
number of electron 1098.0000326 magnetization
augmentation part 76.3276881 magnetization
free energy = 0.160975487712E+05 energy without entropy= 0.160976055919E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 101) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1335070E+04 (-0.2164063E+05)
number of electron 1098.0000371 magnetization
augmentation part 77.9813306 magnetization
free energy = 0.174326182934E+05 energy without entropy= 0.174326138124E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 102) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8946561E+03 (-0.1760610E+05)
number of electron 1098.0000345 magnetization
augmentation part 76.1622047 magnetization
free energy = 0.183272743484E+05 energy without entropy= 0.183272821878E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 103) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1254839E+04 (-0.1669133E+05)
number of electron 1098.0000371 magnetization
augmentation part 77.8263310 magnetization
free energy = 0.170724357432E+05 energy without entropy= 0.170724714389E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 104) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6768661E+03 (-0.2254612E+05)
number of electron 1098.0000357 magnetization
augmentation part 76.5382445 magnetization
free energy = 0.163955696844E+05 energy without entropy= 0.163955355147E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 105) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6032381E+03 (-0.1899813E+05)
number of electron 1098.0000339 magnetization
augmentation part 77.9229779 magnetization
free energy = 0.169988077959E+05 energy without entropy= 0.169987990516E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 106) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3057011E+01 (-0.2143997E+05)
number of electron 1098.0000332 magnetization
augmentation part 76.5884018 magnetization
free energy = 0.169957507850E+05 energy without entropy= 0.169957567611E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 107) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8638256E+03 (-0.1684494E+05)
number of electron 1098.0000333 magnetization
augmentation part 77.7400562 magnetization
free energy = 0.178595764174E+05 energy without entropy= 0.178595838497E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 108) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1485339E+04 (-0.2417821E+05)
number of electron 1098.0000327 magnetization
augmentation part 75.7967491 magnetization
free energy = 0.163742370621E+05 energy without entropy= 0.163742490318E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 109) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1315099E+04 (-0.1950769E+05)
number of electron 1098.0000408 magnetization
augmentation part 78.4334739 magnetization
free energy = 0.176893362065E+05 energy without entropy= 0.176893263129E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 110) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1122505E+04 (-0.1954774E+05)
number of electron 1098.0000274 magnetization
augmentation part 76.5607836 magnetization
free energy = 0.165668313149E+05 energy without entropy= 0.165667965633E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 111) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5702613E+03 (-0.1842366E+05)
number of electron 1098.0000416 magnetization
augmentation part 78.7527364 magnetization
free energy = 0.171370926247E+05 energy without entropy= 0.171370989998E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 112) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3201426E+03 (-0.1889927E+05)
number of electron 1098.0000366 magnetization
augmentation part 76.2340164 magnetization
free energy = 0.174572352149E+05 energy without entropy= 0.174572004416E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 113) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1802779E+04 (-0.2403811E+05)
number of electron 1098.0000429 magnetization
augmentation part 78.3351186 magnetization
free energy = 0.156544562441E+05 energy without entropy= 0.156545443208E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 114) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4431986E+03 (-0.1655405E+05)
number of electron 1098.0000300 magnetization
augmentation part 76.2740447 magnetization
free energy = 0.160976548395E+05 energy without entropy= 0.160976761035E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 115) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1719531E+04 (-0.1635795E+05)
number of electron 1098.0000454 magnetization
augmentation part 78.0870755 magnetization
free energy = 0.178171859806E+05 energy without entropy= 0.178172433289E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 116) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1206807E+04 (-0.1281072E+05)
number of electron 1098.0000368 magnetization
augmentation part 76.2039769 magnetization
free energy = 0.190239929446E+05 energy without entropy= 0.190239791439E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 117) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3601582E+04 (-0.2614616E+05)
number of electron 1098.0000405 magnetization
augmentation part 78.4386861 magnetization
free energy = 0.154224105434E+05 energy without entropy= 0.154224312385E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 118) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4738749E+03 (-0.1849720E+05)
number of electron 1098.0000359 magnetization
augmentation part 76.4266364 magnetization
free energy = 0.158962854578E+05 energy without entropy= 0.158962649702E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 119) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1905772E+04 (-0.1770968E+05)
number of electron 1098.0000396 magnetization
augmentation part 78.0396315 magnetization
free energy = 0.178020576027E+05 energy without entropy= 0.178020856098E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 120) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5727550E+03 (-0.1907701E+05)
number of electron 1098.0000337 magnetization
augmentation part 76.4075119 magnetization
free energy = 0.172293026271E+05 energy without entropy= 0.172293119635E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 121) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4141677E+03 (-0.1513426E+05)
number of electron 1098.0000414 magnetization
augmentation part 78.1568783 magnetization
free energy = 0.168151349453E+05 energy without entropy= 0.168151554582E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 122) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1490220E+04 (-0.2041968E+05)
number of electron 1098.0000328 magnetization
augmentation part 76.1307095 magnetization
free energy = 0.153249151016E+05 energy without entropy= 0.153248948777E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 123) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1580012E+04 (-0.1948570E+05)
number of electron 1098.0000373 magnetization
augmentation part 77.8106364 magnetization
free energy = 0.169049266911E+05 energy without entropy= 0.169049166305E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 124) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4801567E+03 (-0.1520176E+05)
number of electron 1098.0000291 magnetization
augmentation part 76.4561322 magnetization
free energy = 0.164247699527E+05 energy without entropy= 0.164247540630E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 125) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1185254E+04 (-0.1543943E+05)
number of electron 1098.0000356 magnetization
augmentation part 77.7017765 magnetization
free energy = 0.176100235098E+05 energy without entropy= 0.176099396769E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 126) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1196967E+04 (-0.2160559E+05)
number of electron 1098.0000404 magnetization
augmentation part 76.0616672 magnetization
free energy = 0.164130560777E+05 energy without entropy= 0.164130193866E+05
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--------------------------------------- Iteration 2( 127) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2448491E+03 (-0.2136645E+05)
number of electron 1098.0000375 magnetization
augmentation part 78.3049141 magnetization
free energy = 0.161682069472E+05 energy without entropy= 0.161681628453E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 128) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5604831E+03 (-0.1960276E+05)
number of electron 1098.0000244 magnetization
augmentation part 76.5115958 magnetization
free energy = 0.156077238623E+05 energy without entropy= 0.156077201103E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 129) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2165720E+04 (-0.1801088E+05)
number of electron 1098.0000405 magnetization
augmentation part 78.0974447 magnetization
free energy = 0.177734443410E+05 energy without entropy= 0.177734727254E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 130) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2584774E+03 (-0.1561604E+05)
number of electron 1098.0000406 magnetization
augmentation part 76.0683777 magnetization
free energy = 0.180319217695E+05 energy without entropy= 0.180319236712E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 131) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2788554E+04 (-0.2194794E+05)
number of electron 1098.0000412 magnetization
augmentation part 78.4040617 magnetization
free energy = 0.152433672998E+05 energy without entropy= 0.152433768627E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 132) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2143321E+03 (-0.1613841E+05)
number of electron 1098.0000256 magnetization
augmentation part 76.2669608 magnetization
free energy = 0.154576994163E+05 energy without entropy= 0.154576731553E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 133) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2581450E+04 (-0.1793713E+05)
number of electron 1098.0000450 magnetization
augmentation part 77.9364400 magnetization
free energy = 0.180391497523E+05 energy without entropy= 0.180391925428E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 134) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7599574E+03 (-0.1592481E+05)
number of electron 1098.0000371 magnetization
augmentation part 76.1284226 magnetization
free energy = 0.187991071628E+05 energy without entropy= 0.187991164262E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 135) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4091828E+04 (-0.4463024E+05)
number of electron 1098.0000400 magnetization
augmentation part 78.3298710 magnetization
free energy = 0.147072788189E+05 energy without entropy= 0.147072293504E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 136) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9113865E+03 (-0.1872947E+05)
number of electron 1098.0000294 magnetization
augmentation part 76.1123294 magnetization
free energy = 0.156186653181E+05 energy without entropy= 0.156186544674E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 137) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2255774E+04 (-0.1893809E+05)
number of electron 1098.0000407 magnetization
augmentation part 77.9794446 magnetization
free energy = 0.178744395364E+05 energy without entropy= 0.178744489632E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 138) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6527341E+03 (-0.1840785E+05)
number of electron 1098.0000356 magnetization
augmentation part 76.2905246 magnetization
free energy = 0.172217054675E+05 energy without entropy= 0.172216856045E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 139) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6567754E+03 (-0.1686441E+05)
number of electron 1098.0000375 magnetization
augmentation part 77.9188477 magnetization
free energy = 0.165649300797E+05 energy without entropy= 0.165649460910E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 140) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6456504E+03 (-0.2159186E+05)
number of electron 1098.0000381 magnetization
augmentation part 76.2298328 magnetization
free energy = 0.159192796931E+05 energy without entropy= 0.159193445920E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 141) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9198462E+03 (-0.2039952E+05)
number of electron 1098.0000386 magnetization
augmentation part 77.9637457 magnetization
free energy = 0.168391258491E+05 energy without entropy= 0.168391226612E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 142) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9563301E+03 (-0.2245247E+05)
number of electron 1098.0000270 magnetization
augmentation part 76.2138292 magnetization
free energy = 0.158827957376E+05 energy without entropy= 0.158828146290E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 143) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2338796E+04 (-0.1570093E+05)
number of electron 1098.0000395 magnetization
augmentation part 77.8312842 magnetization
free energy = 0.182215915236E+05 energy without entropy= 0.182215979094E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 144) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1238340E+04 (-0.2274574E+05)
number of electron 1098.0000368 magnetization
augmentation part 76.1137730 magnetization
free energy = 0.169832515917E+05 energy without entropy= 0.169832780306E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 145) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8601997E+03 (-0.2533148E+05)
number of electron 1098.0000412 magnetization
augmentation part 78.6051334 magnetization
free energy = 0.161230518487E+05 energy without entropy= 0.161230360971E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 146) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7985786E+03 (-0.1926155E+05)
number of electron 1098.0000216 magnetization
augmentation part 76.5907798 magnetization
free energy = 0.153244732011E+05 energy without entropy= 0.153245238872E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 147) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2582169E+04 (-0.1995743E+05)
number of electron 1098.0000412 magnetization
augmentation part 78.4711881 magnetization
free energy = 0.179066425134E+05 energy without entropy= 0.179067135037E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 148) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1002817E+03 (-0.1645584E+05)
number of electron 1098.0000435 magnetization
augmentation part 76.0313982 magnetization
free energy = 0.180069241777E+05 energy without entropy= 0.180068575443E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 149) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2709087E+04 (-0.2672603E+05)
number of electron 1098.0000426 magnetization
augmentation part 78.5906569 magnetization
free energy = 0.152978375257E+05 energy without entropy= 0.152978026452E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 150) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4201528E+02 (-0.1402933E+05)
number of electron 1098.0000264 magnetization
augmentation part 76.8761066 magnetization
free energy = 0.153398528030E+05 energy without entropy= 0.153398507705E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 151) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2157609E+04 (-0.2219842E+05)
number of electron 1098.0000446 magnetization
augmentation part 78.2327541 magnetization
free energy = 0.174974621113E+05 energy without entropy= 0.174974017513E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 152) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1394089E+04 (-0.1728938E+05)
number of electron 1098.0000381 magnetization
augmentation part 76.0787046 magnetization
free energy = 0.188915511476E+05 energy without entropy= 0.188915160355E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 153) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3533058E+04 (-0.2090881E+05)
number of electron 1098.0000412 magnetization
augmentation part 78.3589533 magnetization
free energy = 0.153584932371E+05 energy without entropy= 0.153584925479E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 154) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2498067E+03 (-0.1544343E+05)
number of electron 1098.0000293 magnetization
augmentation part 76.4041738 magnetization
free energy = 0.156082999278E+05 energy without entropy= 0.156082966358E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 155) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1924407E+04 (-0.2331260E+05)
number of electron 1098.0000391 magnetization
augmentation part 78.3289311 magnetization
free energy = 0.175327065388E+05 energy without entropy= 0.175327631009E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 156) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7814590E+03 (-0.2226209E+05)
number of electron 1098.0000325 magnetization
augmentation part 76.4459723 magnetization
free energy = 0.167512475290E+05 energy without entropy= 0.167512429600E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 157) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1096815E+03 (-0.1900929E+05)
number of electron 1098.0000388 magnetization
augmentation part 77.8814316 magnetization
free energy = 0.168609289805E+05 energy without entropy= 0.168609248247E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 158) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8772718E+03 (-0.1974956E+05)
number of electron 1098.0000398 magnetization
augmentation part 76.2146174 magnetization
free energy = 0.159836572062E+05 energy without entropy= 0.159836827961E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 159) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8599403E+03 (-0.2413297E+05)
number of electron 1098.0000363 magnetization
augmentation part 78.0062893 magnetization
free energy = 0.168435975492E+05 energy without entropy= 0.168435990259E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 160) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1097813E+04 (-0.1616373E+05)
number of electron 1098.0000278 magnetization
augmentation part 76.5331599 magnetization
free energy = 0.157457840632E+05 energy without entropy= 0.157457811104E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 161) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2787334E+04 (-0.1929395E+05)
number of electron 1098.0000414 magnetization
augmentation part 78.3054786 magnetization
free energy = 0.185331180554E+05 energy without entropy= 0.185331090435E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 162) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2371372E+04 (-0.3210525E+05)
number of electron 1098.0000375 magnetization
augmentation part 76.7957630 magnetization
free energy = 0.161617456585E+05 energy without entropy= 0.161617030386E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 163) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1274675E+04 (-0.2202312E+05)
number of electron 1098.0000406 magnetization
augmentation part 78.8600534 magnetization
free energy = 0.148870710186E+05 energy without entropy= 0.148870863810E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 164) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3676993E+03 (-0.1829251E+05)
number of electron 1098.0000233 magnetization
augmentation part 76.4881483 magnetization
free energy = 0.152547702700E+05 energy without entropy= 0.152548018098E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 165) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3117900E+04 (-0.1653625E+05)
number of electron 1098.0000419 magnetization
augmentation part 78.2157215 magnetization
free energy = 0.183726701038E+05 energy without entropy= 0.183726738051E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 166) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7950362E+03 (-0.1879217E+05)
number of electron 1098.0000413 magnetization
augmentation part 75.7857249 magnetization
free energy = 0.175776338881E+05 energy without entropy= 0.175776781501E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 167) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2887943E+04 (-0.2517528E+05)
number of electron 1098.0000422 magnetization
augmentation part 78.1184471 magnetization
free energy = 0.146896905410E+05 energy without entropy= 0.146897213565E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 168) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9600839E+03 (-0.1458379E+05)
number of electron 1098.0000284 magnetization
augmentation part 76.4064391 magnetization
free energy = 0.156497744674E+05 energy without entropy= 0.156497692168E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 169) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1588369E+04 (-0.2327980E+05)
number of electron 1098.0000428 magnetization
augmentation part 78.2992507 magnetization
free energy = 0.172381434538E+05 energy without entropy= 0.172381484604E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 170) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1166600E+04 (-0.1621841E+05)
number of electron 1098.0000334 magnetization
augmentation part 76.1455317 magnetization
free energy = 0.184047432124E+05 energy without entropy= 0.184047238648E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 171) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3000490E+04 (-0.2357482E+05)
number of electron 1098.0000403 magnetization
augmentation part 78.3321165 magnetization
free energy = 0.154042527567E+05 energy without entropy= 0.154042309812E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 172) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7264862E+02 (-0.1593294E+05)
number of electron 1098.0000348 magnetization
augmentation part 76.2305502 magnetization
free energy = 0.154769013800E+05 energy without entropy= 0.154769228794E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 173) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1564480E+04 (-0.1938398E+05)
number of electron 1098.0000337 magnetization
augmentation part 78.0422601 magnetization
free energy = 0.170413811769E+05 energy without entropy= 0.170413406764E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 174) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8454243E+03 (-0.1721061E+05)
number of electron 1098.0000309 magnetization
augmentation part 76.6124508 magnetization
free energy = 0.161959568809E+05 energy without entropy= 0.161958725631E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 175) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7651222E+03 (-0.1753510E+05)
number of electron 1098.0000409 magnetization
augmentation part 77.6693415 magnetization
free energy = 0.169610791168E+05 energy without entropy= 0.169610881680E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 176) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8957528E+03 (-0.2053268E+05)
number of electron 1098.0000421 magnetization
augmentation part 76.2759751 magnetization
free energy = 0.160653263169E+05 energy without entropy= 0.160653333975E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 177) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7924540E+03 (-0.2068680E+05)
number of electron 1098.0000332 magnetization
augmentation part 77.8249563 magnetization
free energy = 0.168577803327E+05 energy without entropy= 0.168578048437E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 178) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2041246E+04 (-0.1765694E+05)
number of electron 1098.0000255 magnetization
augmentation part 76.5346135 magnetization
free energy = 0.148165343516E+05 energy without entropy= 0.148165110659E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 179) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3472764E+04 (-0.2341130E+05)
number of electron 1098.0000395 magnetization
augmentation part 77.6425002 magnetization
free energy = 0.182892983326E+05 energy without entropy= 0.182892449583E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 180) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2095788E+04 (-0.1782574E+05)
number of electron 1098.0000352 magnetization
augmentation part 76.4810262 magnetization
free energy = 0.161935104747E+05 energy without entropy= 0.161934443300E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 181) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1652958E+04 (-0.2232565E+05)
number of electron 1098.0000493 magnetization
augmentation part 78.5749592 magnetization
free energy = 0.145405521206E+05 energy without entropy= 0.145405766166E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 182) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1105734E+04 (-0.1591884E+05)
number of electron 1098.0000249 magnetization
augmentation part 76.6751117 magnetization
free energy = 0.156462861922E+05 energy without entropy= 0.156463078138E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 183) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1335042E+04 (-0.1973015E+05)
number of electron 1098.0000380 magnetization
augmentation part 78.2445409 magnetization
free energy = 0.169813277535E+05 energy without entropy= 0.169812747420E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 184) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1247883E+04 (-0.1776105E+05)
number of electron 1098.0000429 magnetization
augmentation part 75.7220130 magnetization
free energy = 0.182292108768E+05 energy without entropy= 0.182291966376E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 185) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3177940E+04 (-0.1952835E+05)
number of electron 1098.0000396 magnetization
augmentation part 78.4861588 magnetization
free energy = 0.150512705414E+05 energy without entropy= 0.150512770344E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 186) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2170999E+03 (-0.1644558E+05)
number of electron 1098.0000279 magnetization
augmentation part 76.4662659 magnetization
free energy = 0.148341706820E+05 energy without entropy= 0.148341897177E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 187) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2379016E+04 (-0.2194757E+05)
number of electron 1098.0000425 magnetization
augmentation part 78.1889441 magnetization
free energy = 0.172131868679E+05 energy without entropy= 0.172131540244E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 188) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8688480E+03 (-0.1950427E+05)
number of electron 1098.0000396 magnetization
augmentation part 76.0641556 magnetization
free energy = 0.180820348453E+05 energy without entropy= 0.180820814265E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 189) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2322643E+04 (-0.2097562E+05)
number of electron 1098.0000410 magnetization
augmentation part 78.2465244 magnetization
free energy = 0.157593916509E+05 energy without entropy= 0.157594268800E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 190) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1755213E+03 (-0.1648951E+05)
number of electron 1098.0000288 magnetization
augmentation part 76.1283918 magnetization
free energy = 0.155838703775E+05 energy without entropy= 0.155838890556E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 191) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1366603E+04 (-0.2020892E+05)
number of electron 1098.0000342 magnetization
augmentation part 78.1582382 magnetization
free energy = 0.169504732557E+05 energy without entropy= 0.169504431364E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 192) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4122693E+03 (-0.1779549E+05)
number of electron 1098.0000309 magnetization
augmentation part 76.4535931 magnetization
free energy = 0.165382039209E+05 energy without entropy= 0.165381773531E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 193) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4819741E+03 (-0.1780034E+05)
number of electron 1098.0000382 magnetization
augmentation part 78.1140467 magnetization
free energy = 0.170201780044E+05 energy without entropy= 0.170201248869E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 194) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1439144E+04 (-0.2241755E+05)
number of electron 1098.0000372 magnetization
augmentation part 76.2459576 magnetization
free energy = 0.155810344872E+05 energy without entropy= 0.155810592112E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 195) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6629350E+03 (-0.2475799E+05)
number of electron 1098.0000323 magnetization
augmentation part 77.9170450 magnetization
free energy = 0.162439694655E+05 energy without entropy= 0.162439580715E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 196) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9274303E+03 (-0.1606807E+05)
number of electron 1098.0000233 magnetization
augmentation part 76.2308633 magnetization
free energy = 0.153165391191E+05 energy without entropy= 0.153165697211E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 197) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3433363E+04 (-0.2504844E+05)
number of electron 1098.0000392 magnetization
augmentation part 78.2382846 magnetization
free energy = 0.187499023628E+05 energy without entropy= 0.187498869872E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 198) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2592753E+04 (-0.2092331E+05)
number of electron 1098.0000396 magnetization
augmentation part 76.8880937 magnetization
free energy = 0.161571491240E+05 energy without entropy= 0.161571605618E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 199) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2161705E+04 (-0.2077045E+05)
number of electron 1098.0000461 magnetization
augmentation part 78.5215109 magnetization
free energy = 0.139954439766E+05 energy without entropy= 0.139955181270E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 200) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1333973E+04 (-0.1697071E+05)
number of electron 1098.0000347 magnetization
augmentation part 89.5264175 magnetization
free energy = 0.153294167971E+05 energy without entropy= 0.153294293248E+05
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.0762
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.6588 2-127.6381 3 54.4273 4 -73.2652 5-199.6888
6 5.0475 7 28.4226 8 109.7305 9 32.5141 10 -17.3414
11 -48.8854 12 -17.6043 13-146.4698 14-202.8407 15 -75.1538
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21-199.8263 22-191.0479 23-140.6677 24 -60.2122 25 -80.8972
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654 210.8244 0.00000
655 211.1894 0.00000
656 217.9819 0.00000
657 221.9100 0.00000
658 229.0079 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.133 26.703 -0.607 -0.233 0.763 -1.131 -0.434 1.421
26.703 37.273 -0.843 -0.323 1.059 -1.570 -0.602 1.973
-0.607 -0.843 4.231 -0.003 -0.002 7.899 -0.005 -0.005
-0.233 -0.323 -0.003 4.257 -0.004 -0.005 7.945 -0.008
0.763 1.059 -0.002 -0.004 4.274 -0.005 -0.008 7.977
-1.131 -1.570 7.899 -0.005 -0.005 14.753 -0.010 -0.008
-0.434 -0.602 -0.005 7.945 -0.008 -0.010 14.838 -0.014
1.421 1.973 -0.005 -0.008 7.977 -0.008 -0.014 14.897
total augmentation occupancy for first ion, spin component: 1
18.952 -10.859 -0.014 0.032 -0.276 -0.041 -0.080 0.128
-10.859 6.379 -0.037 -0.130 0.221 0.049 0.092 -0.089
-0.014 -0.037 6.475 0.016 -0.255 -2.226 -0.019 0.086
0.032 -0.130 0.016 7.107 0.008 -0.008 -2.534 0.001
-0.276 0.221 -0.255 0.008 6.714 0.086 0.004 -2.302
-0.041 0.049 -2.226 -0.008 0.086 0.787 0.010 -0.028
-0.080 0.092 -0.019 -2.534 0.004 0.010 0.925 -0.002
0.128 -0.089 0.086 0.001 -2.302 -0.028 -0.002 0.811
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1454.52230 1454.52230 1454.52230
Ewald -13549.57841-12036.84553-11020.90455 -2297.63721 -95.05978 -1083.32353
Hartree 8931.98382 10527.02307 15566.33563 -1012.82885 -175.94672 -270.56773
E(xc) -3911.86566 -3907.12423 -3906.87024 -2.91980 -0.49390 -0.23167
Local -11650.18555-12737.31202-15675.14882 2977.80589 356.13496 1437.82436
n-local -1364.47433 -1437.63698 -1390.83052 45.27424 48.79931 -9.40218
augment 808.36481 804.37696 802.98550 6.00516 1.11794 5.48589
Kinetic 21638.95715 21618.94923 21704.31444 82.19521 -1.25596 -18.31584
Fock -643.62421 -643.02301 -646.52252 -3.47414 -1.27712 0.65975
-------------------------------------------------------------------------------------
Total 1714.0999307 3642.9297967 6887.8812063 -205.5795134 132.0187437 62.1290562
in kB 949.0784815 2017.0505918 3813.7448808 -113.8271398 73.0973420 34.4001824
external PRESSURE = 2259.9579847 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 20.65 kB
total pressure = 2280.61 kB
Total+kin. 969.190 2043.915 3828.718 -113.505 73.929 35.684
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2893.64
direct lattice vectors reciprocal lattice vectors
14.250000000 0.000000000 0.000000000 0.070175439 0.000000000 0.000000000
0.000000000 14.250000000 0.000000000 0.000000000 0.070175439 0.000000000
0.000000000 0.000000000 14.250000000 0.000000000 0.000000000 0.070175439
length of vectors
14.250000000 14.250000000 14.250000000 0.070175439 0.070175439 0.070175439
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.107E+03 -.534E+02 -.621E+02 -.199E+02 -.175E+02 0.346E+02 -.808E+01 0.688E+01 0.529E+01
0.148E+03 -.906E+02 0.435E+02 -.482E+02 -.714E+01 -.251E+02 -.246E+01 -.113E+01 0.696E+01
0.116E+03 -.736E+02 -.520E+02 -.588E+02 -.296E+02 0.608E+02 -.456E+01 0.816E+01 0.834E+00
0.103E+03 -.658E+02 0.136E+02 -.198E+02 -.121E+02 -.815E+01 -.596E+01 0.587E+01 0.166E+01
0.833E+02 -.797E+02 -.563E+02 -.256E+02 0.475E+02 -.878E+00 -.104E+02 0.134E+01 0.409E+01
0.734E+02 -.693E+02 0.448E+01 0.341E-01 -.900E+01 0.130E+02 -.613E+01 0.672E+01 -.315E+01
0.106E+03 -.216E+02 0.433E+02 0.277E+02 0.409E+02 -.177E+02 -.897E+01 -.125E+01 -.211E+01
0.108E+03 0.703E+02 -.551E+02 0.191E+02 0.224E+02 0.543E+02 -.227E+01 -.286E+01 -.141E+01
0.315E+02 0.406E+02 0.132E+02 0.550E+02 -.186E+02 -.520E+02 -.980E+01 -.162E+01 0.579E+01
-.321E+02 0.123E+03 -.934E+01 0.868E+02 -.227E+02 0.240E+02 -.204E+01 -.111E+02 -.697E+00
0.395E+02 0.800E+02 0.855E+01 0.516E+02 0.210E+02 -.458E+02 -.393E+01 -.873E+01 0.413E+00
0.606E+02 0.455E+02 -.609E+02 0.269E+02 0.563E+02 0.446E+02 -.746E+01 -.105E+02 0.118E+01
0.166E+03 0.110E+03 -.250E+01 -.424E+02 -.295E+02 0.127E+02 -.836E+00 -.798E+01 0.109E+02
0.191E+03 -.423E+02 0.500E+02 -.731E+02 -.112E+01 -.120E+02 -.292E+02 0.114E+02 0.203E+02
0.403E+02 0.439E+02 0.521E+02 0.573E+02 0.259E+02 -.422E+02 -.709E+01 -.404E+01 -.221E+01
0.762E+02 -.307E+00 0.138E+02 -.475E+01 -.100E+02 -.129E+02 -.422E+01 -.217E+01 -.348E+01
0.122E+03 -.132E+01 -.558E+02 -.666E+01 -.225E+02 -.304E+02 -.206E+02 -.399E+01 -.869E+00
-.976E+01 -.910E+02 -.292E+02 0.693E+01 0.175E+02 0.534E+02 0.330E+02 0.284E+02 -.157E+02
0.424E+02 -.852E+02 0.120E+02 0.718E+01 0.141E+02 0.230E+01 -.323E+01 0.650E+01 0.161E+00
-.111E+03 -.983E+02 0.255E+02 0.697E+02 0.158E+02 0.197E+02 0.413E+01 0.459E+01 -.282E+01
-.580E+02 -.152E+03 0.123E+02 0.546E+02 0.445E+02 -.417E+01 -.376E+02 0.179E+02 -.251E+01
-.723E+02 -.451E+02 -.623E+02 0.538E+01 0.157E+02 0.222E+02 0.529E+01 -.107E+02 -.413E-01
-.390E+01 -.129E+03 0.340E+01 0.269E+02 0.364E+02 -.238E+01 0.762E+00 -.341E+01 -.160E+00
0.387E+02 -.209E+01 -.811E+01 0.303E+02 0.331E+02 0.180E+02 -.912E+01 -.287E+01 -.196E+01
-.670E+02 0.264E+02 0.271E+02 0.464E+02 -.100E+02 0.401E+01 0.423E-01 -.197E-01 -.199E+01
0.164E+02 0.125E+03 0.460E+02 0.128E+02 -.266E+02 -.876E+01 0.458E+01 -.467E+01 -.431E+01
-.983E+02 0.125E+03 0.864E+02 0.344E+02 -.212E+02 -.114E+02 -.109E+02 -.612E+01 -.113E+02
0.922E+02 -.656E+02 0.216E+02 -.542E+01 0.692E+02 0.397E+00 -.812E+01 0.365E+00 -.148E+01
-.308E+02 -.207E+02 -.148E+02 -.613E+01 0.267E+02 -.253E+02 0.601E+01 0.116E+01 0.127E+01
-.275E+02 0.127E+03 -.796E+02 -.226E+02 -.439E+02 0.222E+02 -.670E+01 -.538E+01 0.685E+01
0.282E+02 0.747E+02 -.226E+02 -.677E+01 -.453E+02 0.418E+02 -.845E+01 -.148E+02 0.302E+01
-.163E+03 -.797E+01 0.749E+02 0.476E+02 0.433E+01 -.169E+02 0.432E+02 -.364E+02 -.119E+02
0.407E+02 0.153E+03 0.256E+02 -.310E+02 -.513E+02 -.197E+02 -.588E+01 -.188E+02 -.612E+01
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0.495E+01 -.216E+02 -.164E+02 -.292E+02 -.907E+01 -.609E+01 0.404E+01 0.475E+01 0.304E+00
-.107E+03 -.331E+02 -.122E+03 0.101E+01 0.129E+02 0.112E+02 0.124E+02 -.511E+01 0.103E+02
-.136E+03 -.896E+02 -.849E+02 0.336E+02 0.514E+01 0.854E+02 0.113E+02 0.898E+01 0.270E+01
0.619E+02 -.971E+02 0.855E+02 -.737E+02 0.322E+02 -.579E+02 0.370E+01 0.759E+01 -.323E+01
-.165E+03 -.399E+02 -.489E+02 0.382E+02 -.353E+02 0.705E+02 0.136E+02 0.748E+01 -.223E+01
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0.469E+02 -.948E+02 -.703E+02 -.322E+02 -.241E+02 0.304E+02 0.349E+00 0.981E+01 0.230E+01
-.118E+03 -.134E+03 0.204E+02 0.795E+01 0.478E+02 -.618E+02 0.827E+01 0.601E+01 0.838E+01
0.684E+01 -.180E+02 -.158E+02 -.228E+02 0.165E+02 -.102E+02 -.125E+00 0.111E+01 0.234E+01
-.364E+02 0.924E+02 0.120E+03 -.369E+02 -.902E+02 -.334E+02 0.591E+01 -.399E-01 -.137E+01
-.864E+02 0.898E+02 -.176E+02 -.736E+02 -.239E+02 0.656E+02 0.837E+01 -.454E+01 -.252E+01
0.196E+02 0.439E+02 -.743E+02 -.181E+01 -.417E+02 -.320E+02 0.105E+01 0.579E+00 -.138E+01
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-.419E+02 0.609E+02 -.604E+02 0.101E+02 0.300E+02 0.280E+01 0.518E+01 -.104E+02 0.190E+01
-.963E+02 -.329E+02 -.130E+02 0.342E+02 0.423E+02 0.480E-01 -.645E+01 -.159E+01 -.160E+01
0.192E+03 0.162E+01 -.106E+03 -.553E+02 -.631E+02 0.132E+03 0.392E+02 -.138E+02 -.534E+02
0.455E+02 -.229E+03 0.101E+03 0.974E+02 0.821E+02 -.519E+02 -.519E+01 -.222E+02 0.755E+01
0.174E+03 -.182E+02 -.851E+02 -.541E+02 -.133E+03 0.904E+02 0.215E+02 -.279E+02 -.730E+01
0.760E+02 -.862E+02 0.670E+02 0.126E+03 0.292E+02 -.264E+02 0.356E+02 -.916E+01 0.978E+01
0.112E+03 0.111E+02 -.279E+02 0.394E+02 -.176E+03 0.702E+02 0.391E+02 -.254E+02 -.336E+01
0.232E+03 -.197E+03 0.129E+02 -.612E+02 0.111E+03 0.858E+01 0.313E+02 -.173E+02 0.547E+01
0.166E+03 -.164E+03 -.295E+01 0.247E+00 0.528E+02 0.306E+02 0.255E+02 -.362E+02 0.506E+01
0.914E+02 0.142E+02 0.104E+03 0.300E+01 -.127E+03 -.763E+02 0.826E+01 -.698E+01 0.781E+01
0.844E+02 -.111E+03 -.466E+01 0.562E+02 0.434E+02 0.123E+02 0.216E+02 -.225E+02 -.254E+01
0.258E+03 -.313E+03 -.172E+03 -.133E+03 0.216E+03 0.768E+02 0.752E+01 -.510E+02 0.544E+02
0.180E+03 -.113E+03 0.107E+02 -.130E+03 -.368E+02 -.537E+00 0.722E+01 -.197E+02 0.344E+01
0.108E+03 0.303E+02 -.293E+02 0.938E+01 -.129E+03 -.473E+02 0.218E+02 -.267E+02 -.122E+02
-.545E+01 -.201E+02 0.170E+02 0.713E+02 -.124E+03 -.570E+02 0.721E+02 -.705E+01 -.476E+02
0.761E+02 -.151E+03 -.112E+03 0.710E+02 0.871E+02 0.123E+03 0.253E+02 -.134E+02 0.111E+00
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0.407E+02 0.606E+02 -.216E+03 0.170E+03 -.695E+02 0.194E+03 0.741E+02 -.786E+01 -.368E+02
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0.218E+02 -.864E+02 0.879E+02 0.183E+03 0.195E+03 0.370E+02 0.350E+02 0.934E+00 0.677E+02
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0.155E+03 -.964E+02 -.400E+02 -.969E+02 0.697E+02 0.614E+02 0.235E+02 -.166E+02 -.459E+02
0.571E+01 0.143E+03 0.730E+02 0.158E+03 -.651E+02 -.173E+03 0.239E+02 0.898E+01 -.167E+02
-.899E+02 0.179E+03 -.133E+03 0.133E+03 -.175E+03 0.169E+03 -.126E+02 -.643E+01 -.377E+02
0.830E+02 0.227E+03 -.527E+02 0.815E+02 -.860E+02 0.732E+01 0.314E+02 0.281E+02 -.854E+01
0.138E+02 0.188E+03 0.513E+02 0.127E+03 -.911E+02 -.125E+03 0.225E+02 0.564E+02 0.198E+02
0.570E+02 0.137E+03 -.238E+02 0.410E+02 -.176E+02 0.265E+01 0.145E+02 0.194E+02 -.590E+01
0.151E+03 0.306E+02 0.403E+02 -.866E+01 0.157E+02 -.115E+03 0.618E+02 0.219E+02 0.123E+02
0.160E+03 -.604E+02 -.159E+03 -.159E+03 -.732E+02 0.161E+03 -.205E+02 -.710E+02 0.385E+01
0.664E+02 0.727E+02 -.112E+03 0.594E+02 0.106E+03 0.117E+03 0.272E+02 0.524E+02 0.112E+02
0.193E+03 0.570E+02 -.274E+02 -.157E+02 -.582E+01 0.724E+02 0.117E+02 0.207E+01 -.277E+02
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0.366E+03 -.116E+03 0.106E+03 -.203E+03 -.856E+01 -.687E+02 0.703E+02 -.298E+02 0.860E+01
0.131E+03 -.334E+03 0.142E+03 -.383E+02 0.201E+03 -.576E+02 0.736E+02 -.138E+03 -.734E+01
0.336E+03 0.540E+02 0.987E+02 -.153E+03 -.826E+02 -.115E+02 0.599E+02 0.497E+02 -.344E+02
0.210E+03 0.770E+02 0.452E+02 -.984E+01 0.276E+02 -.423E+02 0.343E+02 0.108E+02 0.103E+02
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0.495E+02 0.177E+03 0.412E+02 0.785E+02 -.125E+03 -.127E+03 0.417E+02 0.638E+02 0.450E+01
0.102E+03 0.842E+01 0.991E+02 -.263E+02 0.459E+02 -.913E+02 0.301E+02 0.486E+01 0.100E+02
0.224E+03 -.115E+03 -.601E+02 -.932E+02 0.141E+02 -.370E+02 0.101E+03 -.215E+02 0.217E+02
0.223E+03 0.636E+01 0.171E+02 -.764E+02 -.280E+02 -.952E+02 0.273E+02 0.130E+01 0.136E+03
0.174E+03 0.166E+03 -.260E+02 -.340E+01 -.163E+03 -.130E+02 0.400E+02 0.446E+02 0.208E+01
0.518E+02 -.885E+02 -.678E+02 0.124E+03 0.227E+03 0.208E+02 0.236E+02 0.335E+02 0.402E+01
0.363E+02 0.125E+02 -.924E+02 -.160E+02 0.131E+03 0.454E+02 -.208E+00 0.304E+02 -.597E+01
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0.772E+02 -.151E+03 0.884E+01 -.363E+02 0.329E+02 -.710E+01 0.443E+02 -.362E+02 -.688E+01
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-.186E+03 0.169E+03 0.911E+01 -.820E+01 -.623E+02 0.989E+02 -.226E+02 0.119E+02 0.333E+01
-.991E+02 0.132E+03 0.134E+03 0.601E+02 0.180E+02 -.749E+02 -.467E+02 0.222E+02 0.179E+02
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-----------------------------------------------------------------------------------------------
0.707E+02 0.653E+02 -.343E+03 0.142E-12 -.430E-12 0.111E-11 0.758E+02 0.180E+03 0.397E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.20881 1.07817 13.60928 79.164814 -64.068269 -22.333214
4.16321 1.42423 5.53757 97.604337 -98.982321 25.257340
1.15346 3.11831 1.51585 53.119212 -95.421698 9.478311
1.63906 1.35247 7.25422 77.143135 -72.002313 7.073225
4.31564 1.54320 11.54186 47.380638 -30.933389 -53.128173
0.89751 4.11317 8.49139 67.368119 -71.743531 14.357078
2.33043 5.65809 5.25130 124.866130 18.337626 23.524382
0.80163 7.62618 2.11073 125.071438 90.353480 -2.245903
2.61162 6.07680 13.00012 76.726736 20.545230 -33.088358
0.66168 8.79381 9.04810 52.639808 89.049974 13.990525
2.57882 8.78160 11.59137 87.160863 92.397918 -36.823631
0.88527 10.42700 0.51605 80.182134 91.463735 -15.238255
4.14204 10.62580 5.28595 122.948659 72.414616 20.976535
4.34836 13.31257 3.68545 88.526933 -32.136850 58.372901
1.41652 10.80275 7.00601 90.537957 65.795623 7.743444
1.46463 13.12820 9.13718 67.264543 -12.543904 -2.462863
4.24888 12.95549 10.20693 94.899732 -27.820041 -87.141644
6.44636 1.33172 13.72136 29.929194 -45.233555 8.600072
5.37548 3.40753 1.64337 46.343191 -64.637203 14.485561
7.99915 3.38742 3.33369 -37.236700 -77.957108 42.468130
6.84389 1.05577 6.75057 -41.193196 -89.476866 5.786997
8.89364 1.55789 12.05324 -61.719982 -39.987788 -40.140622
5.95559 3.40155 8.38070 23.690790 -95.926647 0.903820
5.24307 6.32657 0.48350 59.925947 28.205687 8.046856
7.37741 5.91539 5.24499 -20.497869 16.312002 29.065592
5.50089 9.26592 1.73411 33.688331 93.972135 32.911172
7.99550 8.38104 3.46426 -74.740133 98.201027 63.754412
4.75918 5.75042 7.06892 78.700863 3.941399 20.472307
7.35711 5.88954 12.52296 -30.952813 7.179798 -38.805936
7.74851 8.23604 10.38494 -56.747292 77.624357 -50.692150
5.71608 11.71842 13.83848 13.100897 14.689133 22.068291
8.35502 13.15285 3.56457 -72.391424 -40.183188 46.111985
6.68260 10.15755 6.98628 3.788659 82.577121 -0.151468
8.28470 10.67016 12.41950 -61.233647 43.394944 -50.504331
6.91833 12.82819 8.45100 -20.245781 -25.979207 -22.240397
9.08117 12.97772 10.71428 -93.534933 -25.283770 -100.460021
11.26872 1.79196 13.92939 -91.178513 -75.542055 3.124437
13.96136 0.93563 4.92884 -8.236126 -57.312737 24.375366
10.06120 4.49623 1.04082 -113.930059 -67.857354 19.396925
11.73463 0.77380 7.27453 -74.876897 -58.577964 4.452250
13.80589 1.22692 12.04313 14.935158 -109.191944 -37.570925
10.58760 3.06472 9.11304 -102.027843 -79.842330 -33.084871
13.06281 4.01737 10.74978 -15.796070 -0.126970 -23.644659
12.72919 6.91660 6.47162 -67.314777 1.848852 85.351081
10.65039 7.60696 1.65245 -151.907450 61.545460 45.400443
13.10253 5.99369 13.30242 18.849954 2.783710 -108.020374
10.50824 8.45033 9.02826 -99.786105 58.524570 -21.647818
10.33701 10.45826 0.23968 -93.293244 84.913367 -4.992475
13.05394 10.49173 5.13968 -35.253964 99.354651 29.436560
10.50525 13.46036 1.53488 -86.329236 -8.769808 27.624115
13.20543 12.75716 2.97140 -25.354066 17.913647 30.812648
10.84755 10.96301 7.32236 -125.482608 74.319453 5.023595
12.78147 10.04581 12.64264 -26.572425 80.586912 -55.728612
11.89485 12.79712 9.42710 -68.479999 7.906706 -14.472926
2.96254 13.96171 14.15987 175.870890 -75.248252 -30.861720
4.82923 2.75858 4.92753 134.070180 -169.797925 57.993577
1.70061 1.84158 0.72406 140.299138 -176.478364 -2.809405
3.26430 4.89969 4.17798 234.141558 -65.833366 49.402333
3.78361 2.95724 2.16995 193.181591 -189.311068 38.263327
2.62135 3.89590 1.93462 200.435363 -102.905492 26.490979
3.06313 1.85150 6.66951 192.168545 -149.896167 31.986933
0.90431 0.65109 5.98590 101.813144 -117.260555 36.037859
1.84320 0.30169 8.48944 160.856580 -91.576530 3.839376
4.48020 2.78655 10.41297 130.902369 -150.739019 -36.130969
0.80458 2.61194 7.88511 58.885251 -167.645482 13.305226
2.10356 4.74601 12.25013 137.449401 -123.595410 -87.606583
5.38820 2.20475 9.39496 140.875028 -150.180438 -91.367272
2.22101 4.38853 9.41033 171.349933 -76.842738 10.686665
3.18758 1.99941 12.64049 172.459430 -151.318945 -60.463362
0.92959 0.71533 12.69394 116.262724 -130.673058 -50.414875
0.37689 3.99819 0.31568 136.459316 -203.561435 -98.533817
1.17304 6.63145 4.50682 73.312227 65.455221 36.113616
1.68435 6.50625 1.26522 282.778060 -15.939175 -57.211956
4.23146 9.40853 4.11212 178.564368 202.776550 70.992569
4.37072 9.99791 2.71759 193.109585 176.489986 29.137598
1.62711 7.65631 3.56662 239.540283 111.064323 188.875004
1.27657 4.53138 5.91036 54.102782 -161.234190 76.050255
14.07339 7.61852 7.13929 77.587010 88.928445 109.982202
0.74464 5.13289 7.15675 79.683079 -41.453901 -19.905215
2.87005 7.21486 11.87851 184.770405 86.793634 -114.045305
0.35938 7.24535 8.47397 32.424189 -1.286482 3.453893
2.21621 9.19447 13.20408 193.322298 166.110315 -54.567253
3.88545 9.46217 10.93731 162.148632 156.225750 -51.505252
1.30930 8.77957 10.54784 112.269553 137.097041 -27.555830
1.36087 6.54031 14.08526 201.740641 67.738996 -64.250041
13.53291 4.99853 0.39739 -19.474643 -203.284618 5.867674
0.89074 9.11265 1.53913 152.733848 229.973899 14.677792
4.59509 12.07046 4.70455 188.772852 52.830062 17.256155
0.92707 11.78028 1.50706 143.945943 94.219221 34.235824
3.63078 0.34811 4.41689 236.910877 -154.474270 47.041326
5.89391 13.91880 3.32420 164.836945 -271.897518 79.012922
3.48745 12.80918 2.42193 243.272840 24.458257 51.658156
2.72572 10.88304 6.04167 235.658605 114.395366 14.020480
0.13379 10.56377 6.00936 75.895426 138.422197 45.640829
1.67064 9.55412 8.02282 183.022555 147.199342 10.997179
4.88758 11.90224 11.36686 169.681845 116.984594 -84.204831
0.98057 12.11271 7.93309 108.236197 58.377506 18.491592
3.89404 0.18334 10.77742 233.393682 -122.433888 -74.673501
5.35558 12.90105 9.03559 176.063183 -20.636489 57.869719
2.79128 12.36350 9.74515 210.545128 51.402887 -37.465513
2.24488 10.56391 13.77505 195.692986 170.671817 -40.570354
13.84677 10.36436 13.81786 20.392521 172.404574 -52.625063
6.79928 14.05829 0.09257 -31.527675 -83.196658 -25.574787
8.81798 2.16058 4.07051 -147.730657 -169.535241 63.879256
5.62069 2.41080 0.36356 87.240537 -153.736632 -4.958676
7.73328 4.59081 4.39320 -57.579240 -79.470332 59.315692
9.06272 3.79559 2.12742 -152.373016 -140.525791 59.315293
6.53177 2.97111 2.68365 23.317333 -152.412615 45.845606
7.59658 0.94581 5.13605 -114.638073 -251.026125 72.585890
5.34314 0.62144 6.36879 187.461419 -124.027293 34.570753
7.41229 0.00941 7.81756 -131.603807 -184.495102 2.021844
8.59109 2.59751 10.76437 -120.632860 -167.322396 -31.279856
6.91349 2.59358 7.33676 -37.519628 -224.694290 21.856937
6.65802 4.49328 12.06443 -2.799947 -78.128429 -63.609022
9.54092 1.93452 9.79945 -154.700937 -136.921279 -62.443968
6.88139 4.51509 9.18839 -32.619745 -86.641018 -33.571257
7.94292 1.88081 13.33673 -135.765069 -196.985950 -77.734171
5.69038 1.16349 12.30061 66.478269 -154.899318 -79.546882
5.47913 5.02283 1.44937 89.999316 -39.603748 21.260695
7.24692 7.15353 4.17770 -50.958972 118.191362 69.486501
5.00223 7.76643 1.24805 111.245766 138.489545 25.230042
7.93747 9.64757 4.65892 -145.089387 200.144541 91.304134
9.43623 7.88542 2.82540 -216.915798 118.587801 109.823049
7.03640 9.08895 2.32892 -87.311846 171.379044 78.959230
5.87866 5.81635 5.91208 66.102837 20.814284 36.835203
3.29538 6.22702 6.41720 180.437453 72.105522 63.180954
4.68108 4.18613 7.66664 129.976948 -115.527273 31.531068
7.39224 6.89661 11.23250 -56.660046 80.547612 -73.534729
5.09232 6.55787 8.45667 108.406623 73.568532 5.591866
7.85765 9.47650 11.39707 -109.806628 161.476957 -106.670355
9.03236 7.92987 9.45038 -169.311325 131.354363 -43.751632
6.47097 8.49892 9.27451 51.202070 185.987923 -36.683180
6.53227 6.54813 13.74806 -2.050781 55.428400 -27.426162
3.92956 5.87688 13.88845 192.586294 -14.570100 -15.732452
5.44125 10.40888 0.51085 97.447215 202.587687 -0.554542
9.16802 11.80300 3.89936 -259.337709 99.379052 93.428818
5.76202 13.11220 0.53370 23.955547 -34.522423 55.176947
8.28439 13.98584 5.07155 -235.978204 -112.653778 45.766019
9.15156 13.89563 2.37288 -193.495894 -99.267355 84.489959
6.77727 12.75864 3.17135 -55.258307 176.461844 110.092770
7.81900 9.29447 6.10042 -152.530383 240.135122 60.015033
5.17824 9.97239 6.40817 186.106811 203.695663 25.237154
6.89501 9.72507 8.59762 -29.978415 275.484813 -92.499149
9.31643 11.69732 11.69356 -232.524747 101.618643 -109.060281
6.93912 11.72983 7.21355 -44.216205 96.813474 117.414311
8.64594 0.02154 11.61387 -147.292157 -97.524214 -117.408718
10.46502 13.35809 9.91843 -224.996541 -46.034187 -69.548948
7.87479 12.52648 9.70916 -107.559283 93.138146 -80.851096
6.96351 11.53058 12.87179 -58.254567 89.065057 -81.588112
4.41330 12.03730 12.75816 207.424458 62.418315 -74.352186
10.82085 0.48705 0.55331 -164.940922 -104.896743 22.130713
0.44284 2.24891 4.05950 62.107017 -146.556671 90.530834
11.07225 3.26390 0.50120 -143.231964 -175.482737 15.302112
12.85252 5.73898 5.38451 -177.625717 -67.533733 -5.991293
0.04117 2.73256 2.71056 -43.005659 -190.341963 90.900068
10.56533 5.88762 1.77687 -237.502795 -69.697969 142.083660
12.66699 1.14145 5.90754 -101.907534 -94.254780 33.150340
10.32809 0.18792 6.77357 -217.620870 -130.378678 25.642528
12.48104 13.95352 8.37426 -97.185043 -50.721724 -5.128424
13.78527 2.64834 11.27970 65.100130 -146.789161 -47.278686
11.52555 2.21127 8.07997 -135.972462 -128.611042 -18.423461
13.12801 5.17358 11.93222 -16.811894 -40.979711 -209.329354
13.90463 4.52708 9.42314 -9.166326 -33.835545 -31.313100
11.51924 3.74409 10.27930 -207.901632 -90.999443 -56.342079
12.75529 1.39644 13.30230 -60.336902 -157.561319 -3.830556
10.40003 1.87103 12.55170 -187.287078 -136.185414 -63.407085
8.85540 4.72542 14.09235 -188.966202 -124.738214 -5.894946
12.03458 8.18923 5.63422 -264.284485 120.234504 115.397704
11.17209 7.49111 14.24986 -195.845555 267.835861 -119.475941
12.89193 8.84073 4.63072 -5.777929 189.568320 3.593632
13.47957 6.99414 2.20072 -91.266777 -72.439845 109.502639
12.37077 7.92961 2.42634 -186.751447 276.272469 68.986628
11.47274 6.50177 7.45726 -198.158012 5.929161 70.538976
8.46670 6.22236 6.43178 -108.947439 51.870857 39.466879
9.72094 4.20072 8.33100 -144.959147 -82.458259 -22.670719
13.75220 7.55399 13.10998 50.438009 256.038915 -142.598262
11.55494 7.15283 8.75290 -134.846739 46.499009 24.959868
12.90247 8.40926 12.19997 -23.461198 77.694395 -125.045241
13.45077 9.45969 9.10055 -38.850198 128.583191 2.631191
11.17730 9.11798 10.36078 -170.154265 140.993847 -35.605881
11.49959 6.18043 13.73593 -222.456903 -102.094133 -168.931793
8.96754 5.71752 13.06478 -147.585163 23.595912 -115.395735
10.67078 9.31039 1.34509 -202.132084 226.813446 37.690567
13.22166 11.31542 3.74481 -34.884795 112.444731 34.435632
10.27201 12.00125 0.80326 -173.043063 75.553445 20.562955
13.85961 13.93084 3.90850 13.361727 -52.214503 42.526999
13.91177 12.53039 1.46124 10.542561 50.094969 -18.843066
11.75013 13.28458 2.57760 -152.833863 2.204093 47.715721
11.73132 10.89110 5.91718 -181.516949 142.616880 52.779901
9.67749 12.04346 7.20782 -230.607164 50.873541 27.840239
10.41421 9.42534 7.72928 -216.969280 152.247849 -3.031024
13.15489 11.00515 11.25935 -19.773779 107.917950 -71.285650
11.95738 11.42007 8.51938 -143.779794 97.340619 -7.902270
13.73908 0.17859 10.65063 -5.486227 -102.952558 -63.492601
0.49603 13.34492 10.53844 84.041071 -35.288066 -44.537551
12.31621 12.18230 11.02652 -109.331716 71.986431 -61.247416
11.37052 10.48283 13.21730 -159.416557 162.147109 -60.892421
8.90609 10.06490 13.80777 -155.967881 162.279431 -44.987618
13.55217 5.12023 5.42365 23.433203 -46.147539 6.057152
12.53327 8.29462 3.37248 -15.939224 35.729434 36.292904
6.84849 4.24804 11.12550 -2.787060 -11.640470 -8.217058
6.44771 5.42837 9.15205 2.282522 -2.042930 -3.694390
4.23360 3.51755 4.61408 22.860675 -22.467235 9.383060
2.85325 4.62708 3.26439 23.768018 -11.292764 3.360141
9.27125 5.67110 6.63585 -18.912035 -2.163608 3.889351
8.82301 4.38464 8.67505 -19.133715 -11.074961 -2.681320
4.20193 10.37906 11.11125 17.741129 11.413527 -11.510552
5.45882 7.49335 8.62328 14.695600 18.748361 -3.324107
3.34948 13.27752 13.51627 19.560795 0.837918 0.289778
3.27010 13.33567 1.66503 29.870000 -7.943516 12.935549
8.74633 11.00755 4.35676 -28.215366 21.889112 11.952243
10.02924 13.45065 6.95037 -32.676249 -3.807427 2.481306
2.21799 4.69149 11.29225 21.779826 -9.933849 -26.431245
3.11157 4.10584 9.07120 29.575864 -15.483614 -3.093642
13.17627 10.36194 8.86544 -8.332861 25.295208 -2.308649
12.12337 9.23528 10.19608 -6.195968 18.540764 -7.453802
-----------------------------------------------------------------------------------
total drift: 142.444662 249.362828 -302.311132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 15329.4167970747 eV
energy without entropy= 15329.4293247772 energy(sigma->0) = 15329.42097298
d Force =-0.1390079E+03[-0.372E+03, 0.938E+02] d Energy =-0.1718560E+05 0.170E+05
d Force =-0.3051116E+02[-0.424E+02,-0.186E+02] d Ewald =-0.3049564E+02-0.155E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 726581694 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = 15329.416797 see above
kinetic energy EKIN = 405.066011
kin. lattice EKIN_LAT= 0.000000 (temperature14575.40 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = 15734.482808 eV
maximum distance moved by ions : 0.31E-01
Prediction of Wavefunctions ALPHA=-2.034 BETA= 0.000
--------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5005218E+04 (-0.1478503E+05)
number of electron 1097.9999773 magnetization
augmentation part 71.2273127 magnetization
free energy = 0.899022573625E+04 energy without entropy= 0.899018220874E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4049126E+04 (-0.7011169E+04)
number of electron 1097.9999827 magnetization
augmentation part 75.7328499 magnetization
free energy = 0.494109982949E+04 energy without entropy= 0.494107431818E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2130754E+04 (-0.2869245E+04)
number of electron 1097.9999806 magnetization
augmentation part 82.7862182 magnetization
free energy = 0.281034583767E+04 energy without entropy= 0.281027215888E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1280075E+04 (-0.1215060E+04)
number of electron 1097.9999783 magnetization
augmentation part 86.2518141 magnetization
free energy = 0.153027061128E+04 energy without entropy= 0.153026440747E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7587687E+03 (-0.5888390E+03)
number of electron 1097.9999773 magnetization
augmentation part 85.8195085 magnetization
free energy = 0.771501923026E+03 energy without entropy= 0.771547904099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4679283E+03 (-0.4129289E+03)
number of electron 1097.9999768 magnetization
augmentation part 84.2388445 magnetization
free energy = 0.303573630333E+03 energy without entropy= 0.303606296690E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3747325E+03 (-0.3241507E+03)
number of electron 1097.9999764 magnetization
augmentation part 83.0396039 magnetization
free energy = -0.711588432225E+02 energy without entropy= -0.711845216705E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3126731E+03 (-0.2707795E+03)
number of electron 1097.9999759 magnetization
augmentation part 82.4334706 magnetization
free energy = -0.383831974488E+03 energy without entropy= -0.383913568919E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2730789E+03 (-0.2411798E+03)
number of electron 1097.9999757 magnetization
augmentation part 82.1052052 magnetization
free energy = -0.656910875198E+03 energy without entropy= -0.656964725302E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2440345E+03 (-0.2116499E+03)
number of electron 1097.9999756 magnetization
augmentation part 81.9074192 magnetization
free energy = -0.900945368473E+03 energy without entropy= -0.901018890968E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2136198E+03 (-0.1837565E+03)
number of electron 1097.9999758 magnetization
augmentation part 82.0084877 magnetization
free energy = -0.111456512059E+04 energy without entropy= -0.111458604597E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1848295E+03 (-0.1550737E+03)
number of electron 1097.9999758 magnetization
augmentation part 82.3725045 magnetization
free energy = -0.129939463381E+04 energy without entropy= -0.129936053497E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1486853E+03 (-0.1223117E+03)
number of electron 1097.9999754 magnetization
augmentation part 82.7170370 magnetization
free energy = -0.144807989486E+04 energy without entropy= -0.144813223793E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1171911E+03 (-0.9781177E+02)
number of electron 1097.9999748 magnetization
augmentation part 83.1244451 magnetization
free energy = -0.156527103924E+04 energy without entropy= -0.156524047469E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9565692E+02 (-0.8130543E+02)
number of electron 1097.9999739 magnetization
augmentation part 83.4598515 magnetization
free energy = -0.166092795431E+04 energy without entropy= -0.166093258806E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7155437E+02 (-0.5337494E+02)
number of electron 1097.9999734 magnetization
augmentation part 83.5454245 magnetization
free energy = -0.173248232197E+04 energy without entropy= -0.173245975678E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4484672E+02 (-0.3446402E+02)
number of electron 1097.9999730 magnetization
augmentation part 83.6313628 magnetization
free energy = -0.177732904445E+04 energy without entropy= -0.177734907889E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2893282E+02 (-0.1957558E+02)
number of electron 1097.9999726 magnetization
augmentation part 83.6998615 magnetization
free energy = -0.180626186736E+04 energy without entropy= -0.180626369522E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1548863E+02 (-0.1203119E+02)
number of electron 1097.9999725 magnetization
augmentation part 83.7287399 magnetization
free energy = -0.182175049438E+04 energy without entropy= -0.182177046035E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8500228E+01 (-0.4974873E+01)
number of electron 1097.9999723 magnetization
augmentation part 83.7488513 magnetization
free energy = -0.183025072286E+04 energy without entropy= -0.183027542731E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3980056E+01 (-0.2570244E+01)
number of electron 1097.9999724 magnetization
augmentation part 83.7636647 magnetization
free energy = -0.183423077861E+04 energy without entropy= -0.183425657742E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1959069E+01 (-0.1492232E+01)
number of electron 1097.9999721 magnetization
augmentation part 83.7692222 magnetization
free energy = -0.183618984728E+04 energy without entropy= -0.183624173441E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9224547E+00 (-0.9211405E+00)
number of electron 1097.9999724 magnetization
augmentation part 83.7761010 magnetization
free energy = -0.183711230198E+04 energy without entropy= -0.183713057088E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4975674E+00 (-0.8811536E+00)
number of electron 1097.9999724 magnetization
augmentation part 83.7870981 magnetization
free energy = -0.183760986935E+04 energy without entropy= -0.183756570153E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2095053E+00 (-0.6560760E+01)
number of electron 1097.9999725 magnetization
augmentation part 83.7936568 magnetization
free energy = -0.183740036409E+04 energy without entropy= -0.183742634098E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1618814E+00 (-0.1758040E+01)
number of electron 1097.9999719 magnetization
augmentation part 83.7828327 magnetization
free energy = -0.183756224552E+04 energy without entropy= -0.183760285110E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1540710E+00 (-0.4172394E+01)
number of electron 1097.9999726 magnetization
augmentation part 83.7799832 magnetization
free energy = -0.183740817448E+04 energy without entropy= -0.183744303621E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7527559E-01 (-0.2655612E+01)
number of electron 1097.9999729 magnetization
augmentation part 83.8118412 magnetization
free energy = -0.183748345007E+04 energy without entropy= -0.183738370574E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6004501E+01 (-0.1071872E+03)
number of electron 1097.9999726 magnetization
augmentation part 83.8284520 magnetization
free energy = -0.183147894930E+04 energy without entropy= -0.183149054551E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3878160E+01 (-0.3722368E+01)
number of electron 1097.9999714 magnetization
augmentation part 83.7965775 magnetization
free energy = -0.183535710908E+04 energy without entropy= -0.183540540231E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2174837E+01 (-0.3912383E+02)
number of electron 1097.9999737 magnetization
augmentation part 83.8128726 magnetization
free energy = -0.183318227235E+04 energy without entropy= -0.183310103203E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 32) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8607338E+01 (-0.1880531E+03)
number of electron 1097.9999730 magnetization
augmentation part 83.8367209 magnetization
free energy = -0.182457493461E+04 energy without entropy= -0.182458653098E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5772245E+01 (-0.9333878E+01)
number of electron 1097.9999707 magnetization
augmentation part 83.8229416 magnetization
free energy = -0.183034717932E+04 energy without entropy= -0.183036256558E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9650185E+01 (-0.1910102E+02)
number of electron 1097.9999737 magnetization
augmentation part 83.8152078 magnetization
free energy = -0.182069699470E+04 energy without entropy= -0.182062084688E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5659411E+01 (-0.1510558E+03)
number of electron 1097.9999730 magnetization
augmentation part 83.8258160 magnetization
free energy = -0.182635640588E+04 energy without entropy= -0.182637705427E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2633888E+01 (-0.1010005E+02)
number of electron 1097.9999706 magnetization
augmentation part 83.8088026 magnetization
free energy = -0.182899029413E+04 energy without entropy= -0.182901405828E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 37) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6930804E+01 (-0.1117709E+02)
number of electron 1097.9999739 magnetization
augmentation part 83.8230548 magnetization
free energy = -0.182205948988E+04 energy without entropy= -0.182203617917E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 38) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3455601E+01 (-0.1918497E+03)
number of electron 1097.9999734 magnetization
augmentation part 83.8767135 magnetization
free energy = -0.181860388846E+04 energy without entropy= -0.181852180218E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 39) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4560884E+01 (-0.3907857E+03)
number of electron 1097.9999703 magnetization
augmentation part 83.8748508 magnetization
free energy = -0.181404300449E+04 energy without entropy= -0.181405621029E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 40) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4735703E+01 (-0.1257889E+02)
number of electron 1097.9999739 magnetization
augmentation part 83.8682028 magnetization
free energy = -0.181877870770E+04 energy without entropy= -0.181879107241E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 41) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6017544E+01 (-0.1395919E+02)
number of electron 1097.9999753 magnetization
augmentation part 83.9161306 magnetization
free energy = -0.181276116394E+04 energy without entropy= -0.181280330326E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 42) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6612093E+02 (-0.8568396E+02)
number of electron 1097.9999702 magnetization
augmentation part 83.9085574 magnetization
free energy = -0.174664023756E+04 energy without entropy= -0.174665183554E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 43) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6454276E+02 (-0.1202806E+02)
number of electron 1097.9999737 magnetization
augmentation part 83.9386987 magnetization
free energy = -0.181118299598E+04 energy without entropy= -0.181119459245E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 44) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5592266E+01 (-0.1834459E+02)
number of electron 1097.9999732 magnetization
augmentation part 83.8537999 magnetization
free energy = -0.180559072954E+04 energy without entropy= -0.180552033874E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 45) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3043764E+02 (-0.7600482E+02)
number of electron 1097.9999705 magnetization
augmentation part 83.9391320 magnetization
free energy = -0.177515309374E+04 energy without entropy= -0.177516497402E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 46) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4049836E+02 (-0.1186833E+02)
number of electron 1097.9999739 magnetization
augmentation part 83.9704906 magnetization
free energy = -0.181565145233E+04 energy without entropy= -0.181569879237E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 47) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8616024E+01 ( 0.5444209E+02)
number of electron 1097.9999756 magnetization
augmentation part 83.9475722 magnetization
free energy = -0.180703542858E+04 energy without entropy= -0.180704784276E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 48) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5720356E+02 (-0.3395221E+02)
number of electron 1097.9999700 magnetization
augmentation part 84.0015535 magnetization
free energy = -0.174983186448E+04 energy without entropy= -0.174984346030E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 49) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5915498E+02 (-0.1096644E+02)
number of electron 1097.9999732 magnetization
augmentation part 84.0257089 magnetization
free energy = -0.180898684670E+04 energy without entropy= -0.180897243000E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 50) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6211225E+00 (-0.3651118E+03)
number of electron 1097.9999736 magnetization
augmentation part 83.8699453 magnetization
free energy = -0.180836572418E+04 energy without entropy= -0.180837707873E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 51) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5235001E+02 (-0.9254009E+02)
number of electron 1097.9999702 magnetization
augmentation part 84.0142608 magnetization
free energy = -0.175601571276E+04 energy without entropy= -0.175605797614E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 52) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5027595E+02 ( 0.2698559E+02)
number of electron 1097.9999750 magnetization
augmentation part 83.9657242 magnetization
free energy = -0.180629166686E+04 energy without entropy= -0.180619519533E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 53) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1861533E+02 (-0.1111866E+03)
number of electron 1097.9999737 magnetization
augmentation part 83.9609647 magnetization
free energy = -0.182490699371E+04 energy without entropy= -0.182491971430E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 54) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6406251E+01 (-0.2324343E+01)
number of electron 1097.9999734 magnetization
augmentation part 83.9540346 magnetization
free energy = -0.183131324460E+04 energy without entropy= -0.183124161047E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 55) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5298322E+00 (-0.5753143E+02)
number of electron 1097.9999718 magnetization
augmentation part 83.8806674 magnetization
free energy = -0.183184307682E+04 energy without entropy= -0.183177877055E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 56) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1382304E+02 (-0.7113451E+02)
number of electron 1097.9999732 magnetization
augmentation part 83.8823736 magnetization
free energy = -0.181802003388E+04 energy without entropy= -0.181804583493E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 57) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1546186E+02 (-0.3109090E+01)
number of electron 1097.9999737 magnetization
augmentation part 83.8994577 magnetization
free energy = -0.183348189179E+04 energy without entropy= -0.183346179751E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 58) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1811347E+02 (-0.2175134E+03)
number of electron 1097.9999723 magnetization
augmentation part 83.8399043 magnetization
free energy = -0.181536842348E+04 energy without entropy= -0.181536085684E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 59) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7935175E+01 (-0.2578753E+03)
number of electron 1097.9999728 magnetization
augmentation part 83.8988760 magnetization
free energy = -0.180743324858E+04 energy without entropy= -0.180747033886E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 60) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2470345E+02 (-0.1441387E+02)
number of electron 1097.9999740 magnetization
augmentation part 83.9299473 magnetization
free energy = -0.183213669693E+04 energy without entropy= -0.183215020035E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 61) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2038803E+02 (-0.3425615E+01)
number of electron 1097.9999729 magnetization
augmentation part 83.9144232 magnetization
free energy = -0.181174866892E+04 energy without entropy= -0.181176052886E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 62) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2165161E+02 (-0.2846548E+01)
number of electron 1097.9999716 magnetization
augmentation part 83.8714863 magnetization
free energy = -0.183340027795E+04 energy without entropy= -0.183328946281E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 63) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1430651E+02 (-0.8276205E+02)
number of electron 1097.9999738 magnetization
augmentation part 83.9042379 magnetization
free energy = -0.181909377008E+04 energy without entropy= -0.181905902505E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 64) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1544390E+01 (-0.1813513E+03)
number of electron 1097.9999735 magnetization
augmentation part 83.8999230 magnetization
free energy = -0.182063816018E+04 energy without entropy= -0.182057882260E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 65) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2066623E+01 (-0.1737020E+03)
number of electron 1097.9999707 magnetization
augmentation part 83.8694749 magnetization
free energy = -0.182270478275E+04 energy without entropy= -0.182271988013E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 66) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8884118E+00 (-0.1224542E+02)
number of electron 1097.9999736 magnetization
augmentation part 83.8713212 magnetization
free energy = -0.182181637093E+04 energy without entropy= -0.182171533364E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 67) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1094806E+02 (-0.3963336E+02)
number of electron 1097.9999730 magnetization
augmentation part 83.8798170 magnetization
free energy = -0.183276443013E+04 energy without entropy= -0.183268483774E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 68) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3193496E+01 (-0.2178564E+01)
number of electron 1097.9999708 magnetization
augmentation part 83.8458180 magnetization
free energy = -0.183595792598E+04 energy without entropy= -0.183597784803E+04
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--------------------------------------- Iteration 3( 69) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1296875E+02 (-0.1345949E+02)
number of electron 1097.9999751 magnetization
augmentation part 83.8738177 magnetization
free energy = -0.182298917496E+04 energy without entropy= -0.182297524647E+04
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--------------------------------------- Iteration 3( 70) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4952905E+02 (-0.8940064E+03)
number of electron 1097.9999738 magnetization
augmentation part 83.9301304 magnetization
free energy = -0.177346012799E+04 energy without entropy= -0.177348592182E+04
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--------------------------------------- Iteration 3( 71) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3774541E+02 (-0.1460577E+02)
number of electron 1097.9999706 magnetization
augmentation part 83.9190761 magnetization
free energy = -0.181120553656E+04 energy without entropy= -0.181122019525E+04
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--------------------------------------- Iteration 3( 72) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6426690E+01 (-0.4749792E+01)
number of electron 1097.9999730 magnetization
augmentation part 83.9230612 magnetization
free energy = -0.181763222693E+04 energy without entropy= -0.181766841866E+04
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--------------------------------------- Iteration 3( 73) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1419979E+02 (-0.6608436E+01)
number of electron 1097.9999730 magnetization
augmentation part 83.9015303 magnetization
free energy = -0.183183201436E+04 energy without entropy= -0.183188145053E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 74) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1655212E+01 ( 0.7043057E+01)
number of electron 1097.9999733 magnetization
augmentation part 83.8833246 magnetization
free energy = -0.183348722657E+04 energy without entropy= -0.183348867731E+04
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--------------------------------------- Iteration 3( 75) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4340638E+02 (-0.1050128E+03)
number of electron 1097.9999731 magnetization
augmentation part 83.9184314 magnetization
free energy = -0.179008085145E+04 energy without entropy= -0.179009244726E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 76) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4116593E+02 (-0.2016010E+01)
number of electron 1097.9999719 magnetization
augmentation part 83.8947347 magnetization
free energy = -0.183124678331E+04 energy without entropy= -0.183120047278E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 77) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3198444E+01 (-0.5027013E+01)
number of electron 1097.9999738 magnetization
augmentation part 83.9269439 magnetization
free energy = -0.183444522710E+04 energy without entropy= -0.183446062626E+04
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--------------------------------------- Iteration 3( 78) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1845839E+02 (-0.1265248E+03)
number of electron 1097.9999751 magnetization
augmentation part 83.9202020 magnetization
free energy = -0.181598684096E+04 energy without entropy= -0.181604254384E+04
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--------------------------------------- Iteration 3( 79) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5148163E+02 (-0.4040132E+02)
number of electron 1097.9999707 magnetization
augmentation part 83.9173736 magnetization
free energy = -0.176450520651E+04 energy without entropy= -0.176451680281E+04
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--------------------------------------- Iteration 3( 80) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5220811E+02 (-0.4372044E+01)
number of electron 1097.9999737 magnetization
augmentation part 83.9539695 magnetization
free energy = -0.181671331455E+04 energy without entropy= -0.181672491173E+04
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--------------------------------------- Iteration 3( 81) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3623293E+01 (-0.8157559E+01)
number of electron 1097.9999729 magnetization
augmentation part 83.9196406 magnetization
free energy = -0.181309002186E+04 energy without entropy= -0.181312426282E+04
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--------------------------------------- Iteration 3( 82) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1974033E+02 (-0.2497628E+01)
number of electron 1097.9999728 magnetization
augmentation part 83.8910165 magnetization
free energy = -0.183283035256E+04 energy without entropy= -0.183285968405E+04
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--------------------------------------- Iteration 3( 83) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3181829E+02 (-0.3707863E+03)
number of electron 1097.9999738 magnetization
augmentation part 83.9573514 magnetization
free energy = -0.180101205946E+04 energy without entropy= -0.180104630546E+04
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--------------------------------------- Iteration 3( 84) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1150839E+02 ( 0.3478699E+02)
number of electron 1097.9999727 magnetization
augmentation part 83.9389201 magnetization
free energy = -0.181252045030E+04 energy without entropy= -0.181255901349E+04
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--------------------------------------- Iteration 3( 85) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2028938E+02 (-0.5606023E+01)
number of electron 1097.9999709 magnetization
augmentation part 83.9319862 magnetization
free energy = -0.183280983466E+04 energy without entropy= -0.183287462305E+04
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--------------------------------------- Iteration 3( 86) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1205480E+02 (-0.4814294E+02)
number of electron 1097.9999728 magnetization
augmentation part 83.9093065 magnetization
free energy = -0.182075503243E+04 energy without entropy= -0.182079061278E+04
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--------------------------------------- Iteration 3( 87) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1153498E+02 (-0.8647278E+00)
number of electron 1097.9999753 magnetization
augmentation part 83.9055651 magnetization
free energy = -0.183229000795E+04 energy without entropy= -0.183231541939E+04
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--------------------------------------- Iteration 3( 88) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2843570E+02 ( 0.9591368E+01)
number of electron 1097.9999707 magnetization
augmentation part 83.9082115 magnetization
free energy = -0.180385430398E+04 energy without entropy= -0.180386590094E+04
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--------------------------------------- Iteration 3( 89) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1351220E+02 (-0.3602542E+01)
number of electron 1097.9999728 magnetization
augmentation part 83.9254144 magnetization
free energy = -0.181736650241E+04 energy without entropy= -0.181738979109E+04
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--------------------------------------- Iteration 3( 90) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1376163E+02 (-0.3031722E+01)
number of electron 1097.9999727 magnetization
augmentation part 83.9020432 magnetization
free energy = -0.183112813480E+04 energy without entropy= -0.183117584346E+04
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--------------------------------------- Iteration 3( 91) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2872410E+01 (-0.1259872E+02)
number of electron 1097.9999730 magnetization
augmentation part 83.9109330 magnetization
free energy = -0.183400054526E+04 energy without entropy= -0.183391857145E+04
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--------------------------------------- Iteration 3( 92) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1099303E+02 (-0.8287676E+02)
number of electron 1097.9999723 magnetization
augmentation part 83.8600503 magnetization
free energy = -0.182300751874E+04 energy without entropy= -0.182304201089E+04
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--------------------------------------- Iteration 3( 93) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2260200E+02 ( 0.1327772E+03)
number of electron 1097.9999729 magnetization
augmentation part 83.9009963 magnetization
free energy = -0.180040551553E+04 energy without entropy= -0.180044844295E+04
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--------------------------------------- Iteration 3( 94) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3206569E+02 (-0.1109986E+02)
number of electron 1097.9999739 magnetization
augmentation part 83.9378524 magnetization
free energy = -0.183247120127E+04 energy without entropy= -0.183249757980E+04
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--------------------------------------- Iteration 3( 95) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2252565E+02 (-0.8344570E+02)
number of electron 1097.9999714 magnetization
augmentation part 83.8894402 magnetization
free energy = -0.180994554903E+04 energy without entropy= -0.180990647361E+04
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--------------------------------------- Iteration 3( 96) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2029346E+02 (-0.9520778E+02)
number of electron 1097.9999751 magnetization
augmentation part 83.9189050 magnetization
free energy = -0.183023901367E+04 energy without entropy= -0.183024775757E+04
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--------------------------------------- Iteration 3( 97) ---------------------------------------