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 2024.04.30 15:56:30
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.25
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE C 08Apr2002
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 Ru_pv 28Jan2005
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= 1 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
POSCAR: No title
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 0.227 0.351 0.256- 63 1.41 57 1.42 4 1.45
2 0.103 0.357 0.718- 6 1.38 12 1.41 3 1.45
3 0.018 0.358 0.720- 163 1.38 165 1.42 2 1.45
4 0.141 0.352 0.257- 10 1.40 8 1.42 1 1.45
5 0.017 0.393 0.262- 157 1.40 169 1.41 10 1.46
6 0.142 0.317 0.712- 2 1.38 14 1.43 9 1.44
7 0.226 0.399 0.712- 67 1.38 55 1.41 12 1.43
8 0.102 0.310 0.263- 16 1.42 4 1.42 11 1.47
9 0.227 0.317 0.712- 55 1.43 6 1.44 69 1.44
10 0.103 0.392 0.264- 4 1.40 18 1.40 5 1.46
11 0.015 0.310 0.264- 157 1.40 175 1.42 8 1.47
12 0.142 0.398 0.711- 20 1.40 2 1.41 7 1.43
13 0.226 0.431 0.276- 57 1.41 73 1.42 18 1.42
14 0.102 0.278 0.693- 22 1.42 6 1.43 17 1.45
15 0.018 0.436 0.690- 163 1.41 179 1.41 20 1.43
16 0.141 0.271 0.283- 24 1.41 8 1.42 19 1.45
17 0.017 0.278 0.693- 165 1.38 181 1.41 14 1.45
18 0.142 0.432 0.279- 10 1.40 26 1.42 13 1.42
19 0.226 0.271 0.282- 63 1.42 79 1.43 16 1.45
20 0.103 0.437 0.690- 28 1.40 12 1.40 15 1.43
21 0.017 0.466 0.309- 169 1.40 185 1.43 26 1.45
22 0.142 0.243 0.662- 30 1.40 14 1.42 25 1.45
23 0.224 0.470 0.661- 83 1.38 67 1.42 28 1.43
24 0.101 0.238 0.315- 16 1.41 32 1.41 27 1.43
25 0.228 0.242 0.662- 85 1.43 22 1.45 69 1.46
26 0.102 0.468 0.308- 34 1.41 18 1.42 21 1.45
27 0.017 0.238 0.316- 175 1.39 191 1.40 24 1.43
28 0.140 0.470 0.658- 20 1.40 23 1.43 36 1.45
29 0.226 0.493 0.348- 34 1.40 89 1.41 73 1.41
30 0.103 0.215 0.622- 22 1.40 38 1.44 33 1.44
31 0.019 0.498 0.616- 195 1.42 36 1.43 179 1.43
32 0.141 0.211 0.357- 40 1.40 24 1.41 35 1.44
33 0.018 0.215 0.622- 181 1.41 197 1.41 30 1.44
34 0.143 0.496 0.348- 29 1.40 26 1.41 42 1.44
35 0.226 0.211 0.357- 79 1.42 32 1.44 95 1.44
36 0.103 0.500 0.615- 44 1.42 31 1.43 28 1.45
37 0.019 0.514 0.400- 42 1.43 185 1.44 201 1.44
38 0.145 0.194 0.573- 46 1.42 41 1.43 30 1.44
39 0.229 0.526 0.573- 219 1.39 44 1.48 99 1.50 83 1.51 218 2.42
40 0.101 0.191 0.407- 32 1.40 43 1.42 48 1.43
41 0.229 0.194 0.572- 85 1.39 101 1.40 38 1.43
42 0.103 0.519 0.397- 37 1.43 34 1.44 50 1.46 215 2.22
43 0.018 0.192 0.406- 191 1.41 40 1.42 207 1.43
44 0.142 0.522 0.567- 52 1.41 36 1.42 39 1.48 219 2.27
45 0.228 0.519 0.456- 89 1.44 50 1.50 99 1.51 215 1.67 218 2.40
46 0.104 0.183 0.519- 48 1.42 38 1.42 49 1.44
47 0.019 0.526 0.512- 52 1.42 195 1.43 201 1.44
48 0.143 0.182 0.462- 46 1.42 51 1.43 40 1.43
49 0.019 0.183 0.519- 197 1.44 46 1.44 207 1.45
50 0.144 0.533 0.452- 215 1.28 42 1.46 52 1.49 45 1.50
51 0.227 0.182 0.463- 101 1.41 95 1.42 48 1.43
52 0.102 0.531 0.511- 44 1.41 47 1.42 50 1.49 222 2.38 215 2.41
53 0.475 0.351 0.254- 56 1.41 115 1.42 109 1.44
54 0.351 0.356 0.720- 64 1.40 58 1.41 55 1.44
55 0.267 0.358 0.719- 7 1.41 9 1.43 54 1.44
56 0.392 0.352 0.254- 62 1.40 53 1.41 60 1.43
57 0.267 0.392 0.260- 13 1.41 62 1.41 1 1.42
58 0.394 0.316 0.714- 54 1.41 66 1.42 61 1.42
59 0.478 0.399 0.718- 119 1.38 107 1.42 64 1.44
60 0.351 0.310 0.262- 63 1.43 68 1.43 56 1.43
61 0.477 0.316 0.714- 107 1.42 58 1.42 121 1.43
62 0.350 0.392 0.256- 56 1.40 57 1.41 70 1.41
63 0.267 0.310 0.261- 1 1.41 19 1.42 60 1.43
64 0.393 0.397 0.716- 54 1.40 72 1.42 59 1.44
65 0.475 0.432 0.264- 109 1.43 70 1.43 125 1.43
66 0.353 0.277 0.695- 58 1.42 74 1.43 69 1.44
67 0.267 0.436 0.691- 7 1.38 23 1.42 72 1.45
68 0.393 0.272 0.282- 71 1.41 76 1.43 60 1.43
69 0.268 0.277 0.694- 9 1.44 66 1.44 25 1.46
70 0.391 0.432 0.268- 62 1.41 78 1.42 65 1.43
71 0.476 0.272 0.282- 68 1.41 131 1.42 115 1.42
72 0.351 0.436 0.701- 80 1.39 64 1.42 67 1.45
73 0.266 0.467 0.304- 29 1.41 13 1.42 78 1.43
74 0.394 0.243 0.663- 77 1.42 82 1.43 66 1.43
75 0.478 0.472 0.674- 119 1.40 80 1.44 135 1.48 231 1.58
76 0.351 0.238 0.314- 68 1.43 79 1.44 84 1.44
77 0.477 0.243 0.662- 137 1.42 74 1.42 121 1.44
78 0.350 0.465 0.301- 86 1.41 70 1.42 73 1.43
79 0.267 0.238 0.315- 35 1.42 19 1.43 76 1.44
80 0.393 0.470 0.673- 72 1.39 75 1.44 88 1.49 227 2.29
81 0.479 0.486 0.349- 86 1.44 141 1.44 125 1.46
82 0.352 0.215 0.621- 85 1.41 90 1.41 74 1.43
83 0.266 0.499 0.623- 23 1.38 88 1.50 39 1.51 219 1.82
84 0.393 0.211 0.357- 87 1.44 76 1.44 92 1.45
85 0.269 0.214 0.619- 41 1.39 82 1.41 25 1.43
86 0.394 0.488 0.345- 78 1.41 81 1.44 94 1.47
87 0.477 0.211 0.357- 131 1.42 147 1.44 84 1.44
88 0.354 0.497 0.625- 96 1.44 80 1.49 83 1.50 227 2.12
89 0.267 0.509 0.399- 29 1.41 45 1.44 94 1.46 215 2.39
90 0.393 0.195 0.572- 98 1.40 82 1.41 93 1.41
91 0.476 0.509 0.570- 96 1.38 135 1.40 151 1.49 231 2.08 211 2.08
92 0.352 0.191 0.408- 100 1.44 95 1.44 84 1.45
93 0.476 0.195 0.572- 90 1.41 137 1.42 153 1.42
94 0.353 0.508 0.397- 89 1.46 102 1.46 86 1.47 224 1.62
95 0.267 0.191 0.408- 51 1.42 92 1.44 35 1.44
96 0.395 0.503 0.569- 91 1.38 104 1.40 88 1.44 218 2.42
97 0.478 0.512 0.459- 102 1.44 141 1.46 151 1.46 211 1.89 224 2.34 223 2.41
98 0.352 0.183 0.519- 90 1.40 101 1.41 100 1.41
99 0.273 0.527 0.514- 218 1.36 104 1.42 39 1.50 45 1.51
100 0.393 0.182 0.463- 98 1.41 103 1.42 92 1.44
101 0.269 0.183 0.518- 41 1.40 98 1.41 51 1.41
102 0.393 0.512 0.456- 97 1.44 94 1.46 104 1.48 224 1.72 218 2.14
103 0.476 0.182 0.463- 153 1.42 100 1.42 147 1.43
104 0.355 0.515 0.516- 218 1.40 96 1.40 99 1.42 102 1.48
105 0.727 0.351 0.254- 108 1.43 161 1.43 167 1.43
106 0.601 0.357 0.724- 116 1.39 107 1.42 110 1.43
107 0.518 0.357 0.722- 61 1.42 59 1.42 106 1.42
108 0.643 0.351 0.254- 114 1.41 105 1.43 112 1.44
109 0.518 0.392 0.253- 65 1.43 114 1.43 53 1.44
110 0.643 0.316 0.714- 118 1.41 113 1.42 106 1.43
111 0.727 0.397 0.718- 171 1.41 116 1.42 159 1.44
112 0.600 0.310 0.264- 115 1.42 120 1.43 108 1.44
113 0.727 0.316 0.714- 159 1.39 173 1.42 110 1.42
114 0.602 0.392 0.252- 108 1.41 122 1.42 109 1.43
115 0.517 0.311 0.263- 53 1.42 112 1.42 71 1.42
116 0.643 0.397 0.720- 106 1.39 124 1.40 111 1.42
117 0.728 0.432 0.274- 177 1.39 161 1.42 122 1.42
118 0.602 0.278 0.694- 110 1.41 121 1.42 126 1.43
119 0.519 0.437 0.701- 59 1.38 75 1.40 124 1.41
120 0.643 0.272 0.283- 123 1.42 112 1.43 128 1.44
121 0.519 0.277 0.695- 118 1.42 61 1.43 77 1.44
122 0.645 0.431 0.270- 130 1.38 114 1.42 117 1.42
123 0.726 0.271 0.285- 183 1.39 120 1.42 167 1.45
124 0.602 0.435 0.701- 132 1.39 116 1.40 119 1.41
125 0.519 0.464 0.299- 130 1.43 65 1.43 81 1.46
126 0.643 0.243 0.663- 118 1.43 129 1.44 134 1.44
127 0.726 0.468 0.667- 132 1.38 171 1.41 187 1.47
128 0.601 0.237 0.315- 136 1.41 131 1.41 120 1.44
129 0.728 0.243 0.662- 189 1.41 173 1.43 126 1.44
130 0.603 0.463 0.301- 122 1.38 125 1.43 138 1.43
131 0.518 0.238 0.314- 128 1.41 71 1.42 87 1.42
132 0.645 0.466 0.668- 127 1.38 124 1.39 140 1.42 231 2.35
133 0.726 0.491 0.347- 177 1.39 138 1.39 193 1.49 226 2.27
134 0.602 0.215 0.621- 142 1.42 137 1.42 126 1.44
135 0.516 0.492 0.620- 231 0.96 91 1.40 75 1.48 140 1.53
136 0.642 0.211 0.357- 128 1.41 144 1.42 139 1.43
137 0.518 0.215 0.621- 93 1.42 134 1.42 77 1.42
138 0.645 0.488 0.346- 133 1.39 130 1.43 146 1.44
139 0.726 0.210 0.358- 199 1.41 136 1.43 183 1.43
140 0.605 0.494 0.627- 132 1.42 231 1.43 148 1.48 135 1.53 220 2.14
141 0.520 0.497 0.405- 146 1.43 81 1.44 97 1.46 223 1.94
142 0.643 0.194 0.573- 134 1.42 145 1.43 150 1.44
143 0.727 0.513 0.572- 187 1.41 148 1.44 203 1.53 220 1.96 228 2.07 230 2.40
144 0.602 0.191 0.407- 152 1.42 136 1.42 147 1.43
145 0.727 0.194 0.573- 205 1.41 142 1.43 189 1.43
146 0.604 0.496 0.403- 154 1.41 141 1.43 138 1.44 223 2.14
147 0.518 0.191 0.408- 103 1.43 144 1.43 87 1.44
148 0.642 0.509 0.569- 220 1.37 156 1.42 143 1.44 140 1.48
149 0.722 0.512 0.457- 154 1.33 193 1.52 203 1.57 228 2.37 221 2.39
150 0.602 0.183 0.518- 152 1.42 153 1.43 142 1.44
151 0.519 0.524 0.514- 211 1.19 97 1.46 156 1.48 91 1.49
152 0.643 0.182 0.462- 144 1.42 150 1.42 155 1.42
153 0.518 0.183 0.519- 103 1.42 93 1.42 150 1.43
154 0.645 0.508 0.456- 149 1.33 146 1.41 156 1.43 221 2.11
155 0.726 0.182 0.462- 199 1.42 152 1.42 205 1.43
156 0.604 0.514 0.513- 148 1.42 154 1.43 151 1.48 220 1.97 211 2.32 221 2.42
157 0.978 0.351 0.258- 11 1.40 5 1.40 160 1.45
158 0.853 0.356 0.721- 162 1.40 168 1.44 159 1.44
159 0.769 0.356 0.721- 113 1.39 111 1.44 158 1.44
160 0.892 0.351 0.256- 164 1.42 166 1.43 157 1.45
161 0.769 0.392 0.258- 117 1.42 166 1.42 105 1.43
162 0.894 0.316 0.713- 158 1.40 170 1.41 165 1.44
163 0.979 0.398 0.712- 3 1.38 15 1.41 168 1.43
164 0.852 0.310 0.265- 172 1.39 160 1.42 167 1.44
165 0.979 0.316 0.713- 17 1.38 3 1.42 162 1.44
166 0.852 0.393 0.257- 174 1.40 161 1.42 160 1.43
167 0.768 0.310 0.264- 105 1.43 164 1.44 123 1.45
168 0.895 0.397 0.713- 176 1.43 163 1.43 158 1.44
169 0.977 0.432 0.278- 21 1.40 5 1.41 174 1.45
170 0.854 0.278 0.693- 178 1.40 162 1.41 173 1.45
171 0.769 0.435 0.697- 111 1.41 176 1.41 127 1.41
172 0.892 0.272 0.285- 164 1.39 180 1.42 175 1.44
173 0.768 0.278 0.694- 113 1.42 129 1.43 170 1.45
174 0.892 0.431 0.278- 166 1.40 182 1.41 169 1.45
175 0.976 0.271 0.285- 27 1.39 11 1.42 172 1.44
176 0.852 0.436 0.693- 171 1.41 168 1.43 184 1.43
177 0.768 0.464 0.307- 133 1.39 117 1.39 182 1.40
178 0.893 0.244 0.662- 170 1.40 186 1.41 181 1.45
179 0.978 0.469 0.657- 15 1.41 184 1.42 31 1.43
180 0.852 0.238 0.316- 188 1.39 183 1.42 172 1.42
181 0.978 0.244 0.662- 17 1.41 33 1.41 178 1.45
182 0.850 0.464 0.310- 177 1.40 174 1.41 190 1.42
183 0.768 0.238 0.316- 123 1.39 180 1.42 139 1.43
184 0.895 0.469 0.660- 179 1.42 176 1.43 192 1.44
185 0.976 0.493 0.352- 21 1.43 37 1.44 190 1.45
186 0.853 0.215 0.622- 194 1.40 178 1.41 189 1.43
187 0.768 0.498 0.624- 143 1.41 192 1.42 127 1.47 230 1.99
188 0.893 0.211 0.357- 180 1.39 191 1.42 196 1.44
189 0.769 0.215 0.622- 129 1.41 186 1.43 145 1.43
190 0.891 0.493 0.350- 198 1.42 182 1.42 185 1.45
191 0.976 0.210 0.357- 27 1.40 43 1.41 188 1.42
192 0.851 0.498 0.621- 187 1.42 184 1.44 200 1.44
193 0.761 0.520 0.395- 133 1.49 198 1.50 149 1.52 226 1.56
194 0.893 0.194 0.574- 186 1.40 197 1.43 202 1.44
195 0.976 0.516 0.566- 31 1.42 200 1.43 47 1.43
196 0.851 0.191 0.407- 199 1.43 204 1.44 188 1.44
197 0.977 0.194 0.574- 33 1.41 194 1.43 49 1.44
198 0.848 0.513 0.398- 190 1.42 206 1.47 193 1.50 226 2.05
199 0.767 0.191 0.407- 139 1.41 155 1.42 196 1.43
200 0.892 0.513 0.567- 208 1.39 195 1.43 192 1.44
201 0.977 0.523 0.455- 47 1.44 37 1.44 206 1.46
202 0.851 0.183 0.519- 205 1.43 204 1.44 194 1.44
203 0.765 0.532 0.515- 228 1.18 143 1.53 208 1.53 149 1.57
204 0.893 0.182 0.462- 207 1.43 196 1.44 202 1.44
205 0.767 0.183 0.519- 145 1.41 155 1.43 202 1.43
206 0.891 0.522 0.455- 208 1.44 201 1.46 198 1.47
207 0.977 0.182 0.461- 43 1.43 204 1.43 49 1.45
208 0.852 0.519 0.513- 200 1.39 206 1.44 203 1.53 228 2.22
209 0.458 0.623 0.423- 210 2.32 224 2.33 223 2.58 216 2.67 211 2.74
210 0.568 0.638 0.483- 221 2.29 209 2.32 211 2.67
211 0.496 0.561 0.509- 151 1.19 97 1.89 91 2.08 156 2.32 210 2.67 209 2.74 214 2.78 223 2.81
221 2.84 213 2.84 218 2.84 220 2.86 224 2.91
212 0.238 0.585 0.715- 219 2.31 227 2.62
213 0.534 0.610 0.616- 229 2.52 220 2.57 214 2.60 211 2.84
214 0.388 0.587 0.598- 218 2.36 227 2.57 213 2.60 217 2.64 219 2.70 211 2.78
215 0.186 0.567 0.438- 50 1.28 45 1.67 42 2.22 222 2.36 89 2.39 52 2.41 216 2.59 218 2.89
216 0.301 0.623 0.435- 217 2.31 224 2.54 218 2.56 215 2.59 209 2.67
217 0.279 0.632 0.538- 216 2.31 222 2.34 218 2.42 214 2.64 219 2.90
218 0.329 0.559 0.509- 99 1.36 104 1.40 102 2.14 214 2.36 45 2.40 217 2.42 96 2.42 39 2.42
224 2.46 216 2.56 219 2.82 211 2.84 215 2.89
219 0.240 0.558 0.617- 39 1.39 83 1.82 44 2.27 212 2.31 214 2.70 218 2.82 222 2.84 227 2.87
217 2.90
220 0.637 0.554 0.579- 148 1.37 143 1.96 156 1.97 140 2.14 228 2.43 213 2.57 229 2.64 231 2.71
230 2.77 211 2.86 221 2.86
221 0.643 0.578 0.453- 154 2.11 223 2.25 210 2.29 149 2.39 156 2.42 228 2.52 225 2.66 211 2.84
220 2.86
222 0.150 0.604 0.529- 217 2.34 215 2.36 52 2.38 219 2.84
223 0.548 0.558 0.388- 141 1.94 146 2.14 221 2.25 225 2.41 97 2.41 209 2.58 224 2.74 211 2.81
224 0.388 0.557 0.407- 94 1.62 102 1.72 209 2.33 97 2.34 218 2.46 216 2.54 223 2.74 211 2.91
225 0.644 0.604 0.338- 223 2.41 221 2.66 226 2.70
226 0.782 0.560 0.354- 193 1.56 198 2.05 133 2.27 232 2.44 225 2.70
227 0.371 0.543 0.697- 88 2.12 80 2.29 214 2.57 212 2.62 219 2.87
228 0.758 0.570 0.525- 203 1.18 143 2.07 208 2.22 149 2.37 220 2.43 221 2.52 232 2.53 230 2.86
229 0.636 0.585 0.692- 230 2.49 213 2.52 220 2.64 231 2.96
230 0.767 0.561 0.654- 187 1.99 143 2.40 229 2.49 220 2.77 228 2.86
231 0.534 0.511 0.653- 135 0.96 140 1.43 75 1.58 91 2.08 132 2.35 220 2.71 229 2.96
232 0.832 0.605 0.437- 226 2.44 228 2.53
-----------------------------------------------------------------------------
| |
| 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 distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.226508880 0.350856070 0.256000450
0.102691830 0.357325600 0.717852770
0.017670060 0.357700610 0.719927440
0.141382560 0.351518740 0.256552790
0.016961900 0.392500750 0.262360350
0.142198420 0.317449300 0.712197050
0.225953560 0.398954650 0.711684690
0.101621000 0.310026330 0.262770190
0.226625990 0.316855820 0.712469330
0.102783390 0.392292140 0.264064670
0.014908940 0.310118440 0.264432920
0.141907720 0.398464010 0.710887290
0.225765190 0.430824770 0.276450710
0.102434320 0.278036640 0.693084920
0.018498260 0.435612100 0.690229700
0.140859590 0.270927450 0.282812910
0.016899550 0.278386600 0.692933270
0.142125520 0.431774560 0.279322840
0.226319610 0.271326390 0.281662910
0.102612270 0.436616690 0.690453000
0.017258230 0.466212400 0.308591760
0.142260070 0.243463640 0.661740160
0.224419170 0.470347670 0.660660210
0.100701800 0.237617690 0.315397700
0.227525190 0.242125110 0.661696120
0.102471750 0.467916840 0.307874160
0.016563950 0.237658340 0.315744130
0.140309060 0.470382510 0.657680790
0.225676390 0.492601260 0.348095640
0.102655270 0.214951470 0.621926770
0.018724130 0.497912510 0.615556390
0.141270400 0.210597910 0.357358740
0.017959480 0.214970150 0.621763630
0.143361280 0.496335360 0.348018920
0.225726610 0.210735810 0.357444550
0.102655220 0.500319550 0.614982860
0.019253510 0.514423570 0.399543120
0.144689940 0.194063190 0.572858380
0.228744520 0.525664390 0.572646530
0.101443710 0.191490100 0.406612340
0.228799530 0.194438340 0.571858020
0.103196620 0.518589220 0.397053670
0.017898660 0.191510280 0.406116030
0.142124450 0.522104660 0.566670600
0.228346940 0.518668080 0.455748240
0.103523040 0.182833790 0.518562090
0.018780450 0.526326410 0.511957820
0.143128940 0.181983280 0.461555590
0.018590330 0.182634920 0.518571790
0.144074200 0.533012880 0.452245770
0.226975030 0.181892940 0.463043000
0.102147130 0.530543510 0.511473190
0.474672810 0.350636770 0.254100840
0.350949520 0.356419960 0.719879650
0.266518120 0.358497930 0.719220250
0.391600080 0.351769510 0.253514940
0.267355230 0.392133930 0.259939190
0.393591700 0.316456990 0.714171410
0.477555310 0.398726240 0.717543120
0.351196950 0.310425830 0.261671060
0.477188740 0.316317210 0.714307960
0.350086990 0.392007930 0.255752920
0.267315520 0.309936890 0.261374120
0.392708210 0.396505210 0.716184140
0.475288080 0.431980610 0.263783270
0.353336990 0.277480930 0.694672310
0.266685540 0.435867510 0.690813660
0.393477260 0.271993900 0.281720090
0.268494480 0.277282630 0.694482590
0.391328030 0.431994030 0.267545420
0.476222010 0.271586190 0.282419080
0.350925530 0.435877970 0.700502580
0.266003610 0.466783490 0.304287020
0.393843280 0.242844080 0.662679620
0.477694050 0.471501420 0.673832180
0.351441750 0.238304520 0.313814730
0.477475980 0.242548590 0.662488310
0.349693330 0.464720310 0.301235060
0.267005810 0.237564020 0.314896590
0.392973010 0.470133590 0.673003160
0.479057060 0.486397150 0.348593180
0.352041000 0.215124690 0.620909620
0.265912640 0.498865120 0.623379210
0.392878430 0.210510410 0.356806450
0.268998400 0.214400860 0.619419970
0.394335460 0.487875010 0.345389930
0.477490700 0.210743050 0.356846120
0.353920130 0.497360630 0.625127770
0.267212570 0.508553860 0.399300300
0.393150950 0.194833350 0.572371010
0.475815550 0.508541920 0.569542050
0.351685780 0.191136260 0.407855540
0.476363230 0.194646530 0.572460810
0.352922740 0.507629380 0.397222630
0.267063250 0.191303880 0.408097920
0.395336910 0.503174800 0.568594860
0.477562470 0.511515940 0.458610810
0.352072090 0.183245930 0.519429140
0.273381280 0.526928300 0.513826410
0.392713690 0.181692630 0.463422800
0.269093650 0.183058350 0.518445490
0.393074440 0.512370740 0.455540850
0.476288810 0.181854770 0.462714970
0.354630850 0.515425230 0.515616930
0.726616100 0.351109420 0.253982050
0.601386990 0.356914930 0.723558640
0.517723680 0.357331250 0.721834770
0.642663920 0.351216480 0.253876270
0.517870130 0.391821610 0.252973200
0.643430450 0.316297710 0.713770090
0.726528180 0.397297180 0.717530120
0.600357450 0.310301340 0.263764280
0.727013050 0.316135370 0.713946060
0.601922200 0.392199650 0.252473100
0.516916280 0.310513520 0.262999970
0.642867440 0.396800370 0.719586740
0.727756950 0.431622990 0.274418280
0.602416360 0.278037430 0.694411490
0.518805450 0.436520890 0.701069170
0.642646080 0.271846090 0.283438600
0.518641870 0.277298480 0.694573340
0.644501760 0.430797050 0.269965080
0.726297710 0.270902300 0.284704410
0.601618820 0.435088020 0.701474370
0.519122510 0.463641580 0.298895460
0.643401130 0.243241660 0.663214640
0.726029220 0.468096520 0.666645060
0.601016650 0.237371200 0.315315370
0.727945550 0.242796720 0.662333840
0.602941510 0.463309600 0.300714640
0.518019770 0.238190800 0.314429060
0.645111510 0.465739370 0.667727840
0.726387130 0.491276440 0.346797910
0.601684840 0.214914010 0.621470450
0.515907180 0.491860040 0.620396320
0.642382180 0.210659100 0.357065210
0.518287270 0.214886090 0.620735230
0.644625330 0.487578370 0.346336420
0.726444190 0.210282490 0.357670280
0.605245030 0.494095450 0.626562380
0.519605220 0.496715580 0.404566860
0.643036030 0.194457710 0.573089710
0.726856110 0.513012090 0.572371200
0.602071760 0.191384420 0.407154720
0.727226250 0.194104750 0.572604260
0.603882840 0.495628350 0.402850710
0.517897750 0.191249990 0.407656270
0.642335980 0.508667650 0.569270320
0.722328130 0.512206100 0.456955500
0.602039550 0.182786030 0.518300000
0.518741240 0.523634590 0.514440720
0.642635440 0.181797380 0.461843850
0.517707180 0.183149670 0.518624750
0.644663440 0.507800280 0.456315340
0.726281730 0.181714340 0.462227470
0.604064240 0.514034870 0.512579490
0.977830330 0.351418980 0.257588300
0.853221570 0.356216280 0.721120390
0.768629210 0.355801270 0.720813170
0.892388470 0.351014800 0.256123260
0.768779170 0.392221980 0.258265700
0.893722820 0.315923900 0.713209740
0.978903620 0.397676260 0.711852190
0.852364440 0.310104910 0.265290520
0.978561910 0.316242490 0.712882230
0.852187580 0.392705440 0.257342820
0.767774040 0.310114670 0.263543210
0.894805420 0.397388370 0.712730510
0.976916150 0.432112150 0.277872730
0.853553180 0.277679460 0.693254190
0.769303140 0.434604800 0.696832300
0.891896070 0.272096400 0.284718400
0.768248030 0.277683130 0.693900540
0.891797630 0.430877120 0.277792640
0.976325980 0.271028080 0.284734490
0.852084290 0.435568810 0.692562010
0.767753060 0.464318030 0.306773650
0.892546960 0.243546450 0.662265380
0.978400150 0.469045320 0.657141760
0.851507400 0.237548430 0.316224490
0.977845210 0.243576910 0.662226980
0.849792580 0.463760290 0.310434390
0.768207330 0.238192800 0.315756740
0.894941460 0.469039700 0.659870450
0.975761510 0.492978340 0.351609240
0.852621800 0.214920460 0.621661350
0.767624150 0.498000020 0.624432850
0.893034110 0.210576900 0.356518550
0.768748250 0.214893020 0.621614650
0.890520440 0.493213130 0.350112930
0.976383260 0.210376740 0.357111840
0.851248960 0.498485560 0.621034210
0.760954440 0.519537330 0.395377040
0.893060580 0.194413350 0.573647020
0.975931520 0.516314710 0.566344200
0.851158480 0.191027820 0.406626240
0.977147720 0.194168270 0.573537060
0.848497250 0.513318770 0.398469700
0.767086970 0.191088840 0.407294760
0.892244520 0.513409380 0.567417720
0.977142110 0.522623890 0.455230730
0.851377630 0.182642480 0.518976970
0.764911610 0.531506000 0.514694040
0.892643630 0.181524080 0.461995350
0.767351790 0.182895950 0.518689600
0.891493720 0.522137110 0.455432390
0.976808970 0.181707070 0.461150470
0.852202150 0.519279190 0.513076570
0.457750490 0.622983110 0.423002220
0.567719200 0.637527960 0.482558280
0.495823270 0.561024410 0.509486150
0.237671460 0.585386150 0.715439080
0.533852890 0.609895910 0.616174060
0.388117810 0.587254720 0.597801800
0.185977030 0.567073400 0.438296060
0.301198500 0.623289930 0.434964620
0.278559960 0.631829210 0.537937290
0.328501280 0.559371890 0.508952120
0.240054500 0.557697620 0.617353990
0.637135430 0.553658860 0.579160950
0.643296520 0.578180330 0.453444260
0.150332620 0.604051590 0.528775380
0.547537340 0.558418430 0.388191070
0.387961920 0.557330090 0.406992710
0.644374270 0.603811730 0.337773520
0.781653090 0.559888940 0.353650830
0.370810320 0.543248330 0.697135970
0.758475010 0.569895820 0.524753070
0.636125820 0.585019310 0.691518580
0.767499770 0.560865080 0.653829000
0.533890810 0.510634110 0.652599730
0.832375850 0.604857110 0.437246290
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
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
----------------------------------------------------------------------------------------
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)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 701
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 24
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 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. 27.72 48.92 35.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 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 = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.660E-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 = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1168.0000 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 = 38 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 48.36 326.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.770120 1.455315 8.069400 0.593084
Thomas-Fermi vector in A = 1.871255
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
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 117
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22650888 0.35085607 0.25600045
0.10269183 0.35732560 0.71785277
0.01767006 0.35770061 0.71992744
0.14138256 0.35151874 0.25655279
0.01696190 0.39250075 0.26236035
0.14219842 0.31744930 0.71219705
0.22595356 0.39895465 0.71168469
0.10162100 0.31002633 0.26277019
0.22662599 0.31685582 0.71246933
0.10278339 0.39229214 0.26406467
0.01490894 0.31011844 0.26443292
0.14190772 0.39846401 0.71088729
0.22576519 0.43082477 0.27645071
0.10243432 0.27803664 0.69308492
0.01849826 0.43561210 0.69022970
0.14085959 0.27092745 0.28281291
0.01689955 0.27838660 0.69293327
0.14212552 0.43177456 0.27932284
0.22631961 0.27132639 0.28166291
0.10261227 0.43661669 0.69045300
0.01725823 0.46621240 0.30859176
0.14226007 0.24346364 0.66174016
0.22441917 0.47034767 0.66066021
0.10070180 0.23761769 0.31539770
0.22752519 0.24212511 0.66169612
0.10247175 0.46791684 0.30787416
0.01656395 0.23765834 0.31574413
0.14030906 0.47038251 0.65768079
0.22567639 0.49260126 0.34809564
0.10265527 0.21495147 0.62192677
0.01872413 0.49791251 0.61555639
0.14127040 0.21059791 0.35735874
0.01795948 0.21497015 0.62176363
0.14336128 0.49633536 0.34801892
0.22572661 0.21073581 0.35744455
0.10265522 0.50031955 0.61498286
0.01925351 0.51442357 0.39954312
0.14468994 0.19406319 0.57285838
0.22874452 0.52566439 0.57264653
0.10144371 0.19149010 0.40661234
0.22879953 0.19443834 0.57185802
0.10319662 0.51858922 0.39705367
0.01789866 0.19151028 0.40611603
0.14212445 0.52210466 0.56667060
0.22834694 0.51866808 0.45574824
0.10352304 0.18283379 0.51856209
0.01878045 0.52632641 0.51195782
0.14312894 0.18198328 0.46155559
0.01859033 0.18263492 0.51857179
0.14407420 0.53301288 0.45224577
0.22697503 0.18189294 0.46304300
0.10214713 0.53054351 0.51147319
0.47467281 0.35063677 0.25410084
0.35094952 0.35641996 0.71987965
0.26651812 0.35849793 0.71922025
0.39160008 0.35176951 0.25351494
0.26735523 0.39213393 0.25993919
0.39359170 0.31645699 0.71417141
0.47755531 0.39872624 0.71754312
0.35119695 0.31042583 0.26167106
0.47718874 0.31631721 0.71430796
0.35008699 0.39200793 0.25575292
0.26731552 0.30993689 0.26137412
0.39270821 0.39650521 0.71618414
0.47528808 0.43198061 0.26378327
0.35333699 0.27748093 0.69467231
0.26668554 0.43586751 0.69081366
0.39347726 0.27199390 0.28172009
0.26849448 0.27728263 0.69448259
0.39132803 0.43199403 0.26754542
0.47622201 0.27158619 0.28241908
0.35092553 0.43587797 0.70050258
0.26600361 0.46678349 0.30428702
0.39384328 0.24284408 0.66267962
0.47769405 0.47150142 0.67383218
0.35144175 0.23830452 0.31381473
0.47747598 0.24254859 0.66248831
0.34969333 0.46472031 0.30123506
0.26700581 0.23756402 0.31489659
0.39297301 0.47013359 0.67300316
0.47905706 0.48639715 0.34859318
0.35204100 0.21512469 0.62090962
0.26591264 0.49886512 0.62337921
0.39287843 0.21051041 0.35680645
0.26899840 0.21440086 0.61941997
0.39433546 0.48787501 0.34538993
0.47749070 0.21074305 0.35684612
0.35392013 0.49736063 0.62512777
0.26721257 0.50855386 0.39930030
0.39315095 0.19483335 0.57237101
0.47581555 0.50854192 0.56954205
0.35168578 0.19113626 0.40785554
0.47636323 0.19464653 0.57246081
0.35292274 0.50762938 0.39722263
0.26706325 0.19130388 0.40809792
0.39533691 0.50317480 0.56859486
0.47756247 0.51151594 0.45861081
0.35207209 0.18324593 0.51942914
0.27338128 0.52692830 0.51382641
0.39271369 0.18169263 0.46342280
0.26909365 0.18305835 0.51844549
0.39307444 0.51237074 0.45554085
0.47628881 0.18185477 0.46271497
0.35463085 0.51542523 0.51561693
0.72661610 0.35110942 0.25398205
0.60138699 0.35691493 0.72355864
0.51772368 0.35733125 0.72183477
0.64266392 0.35121648 0.25387627
0.51787013 0.39182161 0.25297320
0.64343045 0.31629771 0.71377009
0.72652818 0.39729718 0.71753012
0.60035745 0.31030134 0.26376428
0.72701305 0.31613537 0.71394606
0.60192220 0.39219965 0.25247310
0.51691628 0.31051352 0.26299997
0.64286744 0.39680037 0.71958674
0.72775695 0.43162299 0.27441828
0.60241636 0.27803743 0.69441149
0.51880545 0.43652089 0.70106917
0.64264608 0.27184609 0.28343860
0.51864187 0.27729848 0.69457334
0.64450176 0.43079705 0.26996508
0.72629771 0.27090230 0.28470441
0.60161882 0.43508802 0.70147437
0.51912251 0.46364158 0.29889546
0.64340113 0.24324166 0.66321464
0.72602922 0.46809652 0.66664506
0.60101665 0.23737120 0.31531537
0.72794555 0.24279672 0.66233384
0.60294151 0.46330960 0.30071464
0.51801977 0.23819080 0.31442906
0.64511151 0.46573937 0.66772784
0.72638713 0.49127644 0.34679791
0.60168484 0.21491401 0.62147045
0.51590718 0.49186004 0.62039632
0.64238218 0.21065910 0.35706521
0.51828727 0.21488609 0.62073523
0.64462533 0.48757837 0.34633642
0.72644419 0.21028249 0.35767028
0.60524503 0.49409545 0.62656238
0.51960522 0.49671558 0.40456686
0.64303603 0.19445771 0.57308971
0.72685611 0.51301209 0.57237120
0.60207176 0.19138442 0.40715472
0.72722625 0.19410475 0.57260426
0.60388284 0.49562835 0.40285071
0.51789775 0.19124999 0.40765627
0.64233598 0.50866765 0.56927032
0.72232813 0.51220610 0.45695550
0.60203955 0.18278603 0.51830000
0.51874124 0.52363459 0.51444072
0.64263544 0.18179738 0.46184385
0.51770718 0.18314967 0.51862475
0.64466344 0.50780028 0.45631534
0.72628173 0.18171434 0.46222747
0.60406424 0.51403487 0.51257949
0.97783033 0.35141898 0.25758830
0.85322157 0.35621628 0.72112039
0.76862921 0.35580127 0.72081317
0.89238847 0.35101480 0.25612326
0.76877917 0.39222198 0.25826570
0.89372282 0.31592390 0.71320974
0.97890362 0.39767626 0.71185219
0.85236444 0.31010491 0.26529052
0.97856191 0.31624249 0.71288223
0.85218758 0.39270544 0.25734282
0.76777404 0.31011467 0.26354321
0.89480542 0.39738837 0.71273051
0.97691615 0.43211215 0.27787273
0.85355318 0.27767946 0.69325419
0.76930314 0.43460480 0.69683230
0.89189607 0.27209640 0.28471840
0.76824803 0.27768313 0.69390054
0.89179763 0.43087712 0.27779264
0.97632598 0.27102808 0.28473449
0.85208429 0.43556881 0.69256201
0.76775306 0.46431803 0.30677365
0.89254696 0.24354645 0.66226538
0.97840015 0.46904532 0.65714176
0.85150740 0.23754843 0.31622449
0.97784521 0.24357691 0.66222698
0.84979258 0.46376029 0.31043439
0.76820733 0.23819280 0.31575674
0.89494146 0.46903970 0.65987045
0.97576151 0.49297834 0.35160924
0.85262180 0.21492046 0.62166135
0.76762415 0.49800002 0.62443285
0.89303411 0.21057690 0.35651855
0.76874825 0.21489302 0.62161465
0.89052044 0.49321313 0.35011293
0.97638326 0.21037674 0.35711184
0.85124896 0.49848556 0.62103421
0.76095444 0.51953733 0.39537704
0.89306058 0.19441335 0.57364702
0.97593152 0.51631471 0.56634420
0.85115848 0.19102782 0.40662624
0.97714772 0.19416827 0.57353706
0.84849725 0.51331877 0.39846970
0.76708697 0.19108884 0.40729476
0.89224452 0.51340938 0.56741772
0.97714211 0.52262389 0.45523073
0.85137763 0.18264248 0.51897697
0.76491161 0.53150600 0.51469404
0.89264363 0.18152408 0.46199535
0.76735179 0.18289595 0.51868960
0.89149372 0.52213711 0.45543239
0.97680897 0.18170707 0.46115047
0.85220215 0.51927919 0.51307657
0.45775049 0.62298311 0.42300222
0.56771920 0.63752796 0.48255828
0.49582327 0.56102441 0.50948615
0.23767146 0.58538615 0.71543908
0.53385289 0.60989591 0.61617406
0.38811781 0.58725472 0.59780180
0.18597703 0.56707340 0.43829606
0.30119850 0.62328993 0.43496462
0.27855996 0.63182921 0.53793729
0.32850128 0.55937189 0.50895212
0.24005450 0.55769762 0.61735399
0.63713543 0.55365886 0.57916095
0.64329652 0.57818033 0.45344426
0.15033262 0.60405159 0.52877538
0.54753734 0.55841843 0.38819107
0.38796192 0.55733009 0.40699271
0.64437427 0.60381173 0.33777352
0.78165309 0.55988894 0.35365083
0.37081032 0.54324833 0.69713597
0.75847501 0.56989582 0.52475307
0.63612582 0.58501931 0.69151858
0.76749977 0.56086508 0.65382900
0.53389081 0.51063411 0.65259973
0.83237585 0.60485711 0.43724629
position of ions in cartesian coordinates (Angst):
3.85065096 10.52568210 5.63200990
1.74576111 10.71976800 15.79276094
0.30039102 10.73101830 15.83840368
2.40350352 10.54556220 5.64416138
0.28835230 11.77502250 5.77192770
2.41737314 9.52347900 15.66833510
3.84121052 11.96863950 15.65706318
1.72755700 9.30078990 5.78094418
3.85264183 9.50567460 15.67432526
1.74731763 11.76876420 5.80942274
0.25345198 9.30355320 5.81752424
2.41243124 11.95392030 15.63952038
3.83800823 12.92474310 6.08191562
1.74138344 8.34109920 15.24786824
0.31447042 13.06836300 15.18505340
2.39461303 8.12782350 6.22188402
0.28729235 8.35159800 15.24453194
2.41613384 12.95323680 6.14510248
3.84743337 8.13979170 6.19658402
1.74440859 13.09850070 15.18996600
0.29338991 13.98637200 6.78901872
2.41842119 7.30390920 14.55828352
3.81512589 14.11043010 14.53452462
1.71193060 7.12853070 6.93874940
3.86792823 7.26375330 14.55731464
1.74201975 14.03750520 6.77323152
0.28158715 7.12975020 6.94637086
2.38525402 14.11147530 14.46897738
3.83649863 14.77803780 7.65810408
1.74513959 6.44854410 13.68238894
0.31831021 14.93737530 13.54224058
2.40159680 6.31793730 7.86189228
0.30531116 6.44910450 13.67879986
2.43714176 14.89006080 7.65641624
3.83735237 6.32207430 7.86378010
1.74513874 15.00958650 13.52962292
0.32730967 15.43270710 8.78994864
2.45972898 5.82189570 12.60288436
3.88865684 15.76993170 12.59822366
1.72454307 5.74470300 8.94547148
3.88959201 5.83315020 12.58087644
1.75434254 15.55767660 8.73518074
0.30427722 5.74530840 8.93455266
2.41611565 15.66313980 12.46675320
3.88189798 15.56004240 10.02646128
1.75989168 5.48501370 11.40836598
0.31926765 15.78979230 11.26307204
2.43319198 5.45949840 10.15422298
0.31603561 5.47904760 11.40857938
2.44926140 15.99038640 9.94940694
3.85857551 5.45678820 10.18694600
1.73650121 15.91630530 11.25241018
8.06943777 10.51910310 5.59021848
5.96614184 10.69259880 15.83735230
4.53080804 10.75493790 15.82284550
6.65720136 10.55308530 5.57732868
4.54503891 11.76401790 5.71866218
6.69105890 9.49370970 15.71177102
8.11844027 11.96178720 15.78594864
5.97034815 9.31277490 5.75676332
8.11220858 9.48951630 15.71477512
5.95147883 11.76023790 5.62656424
4.54436384 9.29810670 5.75023064
6.67603957 11.89515630 15.75605108
8.07989736 12.95941830 5.80323194
6.00672883 8.32442790 15.28279082
4.53365418 13.07602530 15.19790052
6.68911342 8.15981700 6.19784198
4.56440616 8.31847890 15.27861698
6.65257651 12.95982090 5.88599924
8.09577417 8.14758570 6.21321976
5.96573401 13.07633910 15.41105676
4.52206137 14.00350470 6.69431444
6.69533576 7.28532240 14.57895164
8.12079885 14.14504260 14.82430796
5.97450975 7.14913560 6.90392406
8.11709166 7.27645770 14.57474282
5.94478661 13.94160930 6.62717132
4.53909877 7.12692060 6.92772498
6.68054117 14.10400770 14.80606952
8.14397002 14.59191450 7.66904996
5.98469700 6.45374070 13.66001164
4.52051488 14.96595360 13.71434262
6.67893331 6.31531230 7.84974190
4.57297280 6.43202580 13.62723934
6.70370282 14.63625030 7.59857846
8.11734190 6.32229150 7.85061464
6.01664221 14.92081890 13.75281094
4.54261369 15.25661580 8.78460660
6.68356615 5.84500050 12.59216222
8.08886435 15.25625760 12.52992510
5.97865826 5.73408780 8.97282188
8.09817491 5.83939590 12.59413782
5.99968658 15.22888140 8.73889786
4.54007525 5.73911640 8.97815424
6.72072747 15.09524400 12.50908692
8.11856199 15.34547820 10.08943782
5.98522553 5.49737790 11.42744108
4.64748176 15.80784900 11.30418102
6.67613273 5.45077890 10.19530160
4.57459205 5.49175050 11.40580078
6.68226548 15.37112220 10.02189870
8.09690977 5.45564310 10.17972934
6.02872445 15.46275690 11.34357246
12.35247370 10.53328260 5.58760510
10.22357883 10.70744790 15.91829008
8.80130256 10.71993750 15.88036494
10.92528664 10.53649440 5.58527794
8.80379221 11.75464830 5.56541040
10.93831765 9.48893130 15.70294198
12.35097906 11.91891540 15.78566264
10.20607665 9.30904020 5.80281416
12.35922185 9.48406110 15.70681332
10.23267740 11.76598950 5.55440820
8.78757676 9.31540560 5.78599934
10.92874648 11.90401110 15.83090828
12.37186815 12.94868970 6.03720216
10.24107812 8.34112290 15.27705278
8.81969265 13.09562670 15.42352174
10.92498336 8.15538270 6.23564920
8.81691179 8.31895440 15.28061348
10.95652992 12.92391150 5.93923176
12.34706107 8.12706900 6.26349702
10.22751994 13.05264060 15.43243614
8.82508267 13.90924740 6.57570012
10.93781921 7.29724980 14.59072208
12.34249674 14.04289560 14.66619132
10.21728305 7.12113600 6.93693814
12.37507435 7.28390160 14.57134448
10.25000567 13.89928800 6.61572208
8.80633609 7.14572400 6.91743932
10.96689567 13.97218110 14.69001248
12.34858121 14.73829320 7.62955402
10.22864228 6.44742030 13.67234990
8.77042206 14.75580120 13.64871904
10.92049706 6.31977300 7.85543462
8.81088359 6.44658270 13.65617506
10.95863061 14.62735110 7.61940124
12.34955123 6.30847470 7.86874616
10.28916551 14.82286350 13.78437236
8.83328874 14.90146740 8.90047092
10.93161251 5.83373130 12.60797362
12.35655387 15.39036270 12.59216640
10.23521992 5.74153260 8.95740384
12.36284625 5.82314250 12.59729372
10.26600828 14.86885050 8.86271562
8.80426175 5.73749970 8.96843794
10.91971166 15.26002950 12.52394704
12.27957821 15.36618300 10.05302100
10.23467235 5.48358090 11.40260000
8.81860108 15.70903770 11.31769584
10.92480248 5.45392140 10.16056470
8.80102206 5.49449010 11.40974450
10.95927848 15.23400840 10.03893748
12.34678941 5.45143020 10.16900434
10.26909208 15.42104610 11.27674878
16.62311561 10.54256940 5.66694260
14.50476669 10.68648840 15.86464858
13.06669657 10.67403810 15.85788974
15.17060399 10.53044400 5.63471172
13.06924589 11.76665940 5.68184540
15.19328794 9.47771700 15.69061428
16.64136154 11.93028780 15.66074818
14.49019548 9.30314730 5.83639144
16.63555247 9.48727470 15.68340906
14.48718886 11.78116320 5.66154204
13.05215868 9.30344010 5.79795062
15.21169214 11.92165110 15.68007122
16.60757455 12.96336450 6.11320006
14.51040406 8.33038380 15.25159218
13.07815338 13.03814400 15.33031060
15.16223319 8.16289200 6.26380480
13.06021651 8.33049390 15.26581188
15.16055971 12.92631360 6.11143808
16.59754166 8.13084240 6.26415878
14.48543293 13.06706430 15.23636422
13.05180202 13.92954090 6.74902030
15.17329832 7.30639350 14.56983836
16.63280255 14.07135960 14.45711872
14.47562580 7.12645290 6.95693878
16.62336857 7.30730730 14.56899356
14.44647386 13.91280870 6.82955658
13.05952461 7.14578400 6.94664828
15.21400482 14.07119100 14.51714990
16.58794567 14.78935020 7.73540328
14.49457060 6.44761380 13.67654970
13.04961055 14.94000060 13.73752270
15.18157987 6.31730700 7.84340810
13.06872025 6.44679060 13.67552230
15.13884748 14.79639390 7.70248446
16.59851542 6.31130220 7.85646048
14.47123232 14.95456680 13.66275262
12.93622548 15.58611990 8.69829488
15.18202986 5.83240050 12.62023444
16.59083584 15.48944130 12.45957240
14.46969416 5.73083460 8.94577728
16.61151124 5.82504810 12.61781532
14.42445325 15.39956310 8.76633340
13.04047849 5.73266520 8.96048472
15.16815684 15.40228140 12.48318984
16.61141587 15.67871670 10.01507606
14.47341971 5.47927440 11.41749334
13.00349737 15.94518000 11.32326888
15.17494171 5.44572240 10.16389770
13.04498043 5.48687850 11.41117120
15.15539324 15.66411330 10.01951258
16.60575249 5.45121210 10.14531034
14.48743655 15.57837570 11.28768454
7.78175833 18.68949330 9.30604884
9.65122640 19.12583880 10.61628216
8.42899559 16.83073230 11.20869530
4.04041482 17.56158450 15.73965976
9.07549913 18.29687730 13.55582932
6.59800277 17.61764160 13.15163960
3.16160951 17.01220200 9.64251332
5.12037450 18.69869790 9.56922164
4.73551932 18.95487630 11.83462038
5.58452176 16.78115670 11.19694664
4.08092650 16.73092860 13.58178778
10.83130231 16.60976580 12.74154090
10.93604084 17.34540990 9.97577372
2.55565454 18.12154770 11.63305836
9.30813478 16.75255290 8.54020354
6.59535264 16.71990270 8.95383962
10.95436259 18.11435190 7.43101744
13.28810253 16.79666820 7.78031826
6.30377544 16.29744990 15.33699134
12.89407517 17.09687460 11.54456754
10.81413894 17.55057930 15.21340876
13.04749609 16.82595240 14.38423800
9.07614377 15.31902330 14.35719406
14.15038945 18.14571330 9.61941838
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 3414474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 29282. kBytes
fftplans : 373760. kBytes
grid : 668304. kBytes
one-center: 3608. kBytes
wavefun : 2309520. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1705
Maximum index for augmentation-charges 5431 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1738
total energy-change (2. order) : 0.9425614E+04 (-0.4633651E+05)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421011.11913042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4159.61444144
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.06417046
eigenvalues EBANDS = -9953.41357804
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9425.61442657 eV
energy without entropy = 9425.67859703 energy(sigma->0) = 9425.63581673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.9873967E+04 (-0.9518974E+04)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421011.11913042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4159.61444144
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = 0.00388239
eigenvalues EBANDS = -19827.44856319
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.35250573 eV
energy without entropy = -448.35638812 energy(sigma->0) = -448.35379986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) :-0.1543392E+04 (-0.1499248E+04)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421011.11913042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4159.61444144
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.01617971
eigenvalues EBANDS = -21370.82054283
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1991.74454748 eV
energy without entropy = -1991.72836776 energy(sigma->0) = -1991.73915424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.7625814E+02 (-0.7336180E+02)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421011.11913042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4159.61444144
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.05231731
eigenvalues EBANDS = -21447.04254247
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2068.00268471 eV
energy without entropy = -2067.95036740 energy(sigma->0) = -2067.98524561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.3323624E+01 (-0.3230296E+01)
number of electron 1167.9999392 magnetization
augmentation part 135.0964268 magnetization
Broyden mixing:
rms(total) = 0.26417E+02 rms(broyden)= 0.26416E+02
rms(prec ) = 0.26851E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421011.11913042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4159.61444144
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.05053989
eigenvalues EBANDS = -21450.36794364
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2071.32630846 eV
energy without entropy = -2071.27576858 energy(sigma->0) = -2071.30946183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.4133747E+03 (-0.8905574E+02)
number of electron 1167.9999381 magnetization
augmentation part 175.1344319 magnetization
Broyden mixing:
rms(total) = 0.13542E+03 rms(broyden)= 0.13542E+03
rms(prec ) = 0.13587E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0284
0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421909.44700711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4188.31483005
PAW double counting = 104309.64657900 -104199.25499933
entropy T*S EENTRO = 0.02923438
eigenvalues EBANDS = -20869.33284046
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2484.70096755 eV
energy without entropy = -2484.73020193 energy(sigma->0) = -2484.71071235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) : 0.4310320E+02 (-0.6326401E+02)
number of electron 1167.9999392 magnetization
augmentation part 171.6280491 magnetization
Broyden mixing:
rms(total) = 0.17685E+03 rms(broyden)= 0.17685E+03
rms(prec ) = 0.17719E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0341
0.0510 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -422032.54630130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4191.91157206
PAW double counting = 112060.72780309 -111946.28388484
entropy T*S EENTRO = -0.03130184
eigenvalues EBANDS = -20710.71888631
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2441.59776324 eV
energy without entropy = -2441.56646139 energy(sigma->0) = -2441.58732929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) : 0.1144774E+02 (-0.5279952E+01)
number of electron 1167.9999389 magnetization
augmentation part 170.3163972 magnetization
Broyden mixing:
rms(total) = 0.21271E+03 rms(broyden)= 0.21271E+03
rms(prec ) = 0.21299E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0460
0.0463 0.0713 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -422062.53203587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4192.93829443
PAW double counting = 111070.43311179 -110955.02167544
entropy T*S EENTRO = 0.00659520
eigenvalues EBANDS = -20671.31754459
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2430.15001859 eV
energy without entropy = -2430.15661379 energy(sigma->0) = -2430.15221699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.3986290E+02 (-0.2064607E+01)
number of electron 1167.9999385 magnetization
augmentation part 169.2828851 magnetization
Broyden mixing:
rms(total) = 0.21715E+03 rms(broyden)= 0.21715E+03
rms(prec ) = 0.21740E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1690
0.2489 0.2489 0.1467 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -422130.53236431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4194.42723394
PAW double counting = 112057.81273180 -111940.22365157
entropy T*S EENTRO = 0.05505417
eigenvalues EBANDS = -20567.16936321
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2390.28712328 eV
energy without entropy = -2390.34217745 energy(sigma->0) = -2390.30547467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.2373820E+03 (-0.3316196E+01)
number of electron 1167.9999463 magnetization
augmentation part 172.5688509 magnetization
Broyden mixing:
rms(total) = 0.26323E+03 rms(broyden)= 0.26323E+03
rms(prec ) = 0.26368E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1583
0.2903 0.2903 0.1597 0.0312 0.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421736.62153766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4198.53294170
PAW double counting = 122400.18973198 -122281.86713139
entropy T*S EENTRO = 0.09193350
eigenvalues EBANDS = -21203.33826453
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2627.66909050 eV
energy without entropy = -2627.76102401 energy(sigma->0) = -2627.69973500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.6795374E+02 (-0.4033033E+01)
number of electron 1167.9999466 magnetization
augmentation part 174.5517586 magnetization
Broyden mixing:
rms(total) = 0.23189E+03 rms(broyden)= 0.23189E+03
rms(prec ) = 0.23244E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1403
0.3034 0.3034 0.1645 0.0312 0.0195 0.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421659.00083718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4202.07442672
PAW double counting = 139367.29977226 -139245.96634682
entropy T*S EENTRO = 0.09936657
eigenvalues EBANDS = -21355.47244365
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2695.62282618 eV
energy without entropy = -2695.72219276 energy(sigma->0) = -2695.65594838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) :-0.8371012E+01 (-0.1165297E+01)
number of electron 1167.9999473 magnetization
augmentation part 175.9291461 magnetization
Broyden mixing:
rms(total) = 0.19960E+03 rms(broyden)= 0.19960E+03
rms(prec ) = 0.20023E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1372
0.3261 0.3261 0.1416 0.0937 0.0312 0.0209 0.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421653.06058622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4203.37091131
PAW double counting = 147252.05816706 -147129.34718626
entropy T*S EENTRO = 0.12354489
eigenvalues EBANDS = -21372.48192472
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2703.99383804 eV
energy without entropy = -2704.11738293 energy(sigma->0) = -2704.03501967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.6929224E+02 (-0.8128197E+00)
number of electron 1167.9999500 magnetization
augmentation part 173.1733867 magnetization
Broyden mixing:
rms(total) = 0.25914E+03 rms(broyden)= 0.25914E+03
rms(prec ) = 0.25972E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1259
0.3248 0.3248 0.1348 0.1348 0.0309 0.0239 0.0239 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421581.63475440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4202.96232734
PAW double counting = 147211.95012501 -147090.29029690
entropy T*S EENTRO = -0.16827469
eigenvalues EBANDS = -21511.44843586
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2773.28607361 eV
energy without entropy = -2773.11779892 energy(sigma->0) = -2773.22998204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.8988009E-01 (-0.7517590E-01)
number of electron 1167.9999501 magnetization
augmentation part 173.2193641 magnetization
Broyden mixing:
rms(total) = 0.25919E+03 rms(broyden)= 0.25919E+03
rms(prec ) = 0.25978E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1540
0.3523 0.3523 0.3044 0.2448 0.0453 0.0315 0.0220 0.0166 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421581.01560030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4203.09491036
PAW double counting = 147113.81914108 -146992.16428178
entropy T*S EENTRO = -0.16884763
eigenvalues EBANDS = -21512.28451133
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2773.37595369 eV
energy without entropy = -2773.20710607 energy(sigma->0) = -2773.31967115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) :-0.1286846E+03 (-0.1040866E+01)
number of electron 1167.9999535 magnetization
augmentation part 172.9638101 magnetization
Broyden mixing:
rms(total) = 0.27932E+03 rms(broyden)= 0.27932E+03
rms(prec ) = 0.27996E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1390
0.3492 0.3492 0.2593 0.2593 0.0491 0.0314 0.0287 0.0287 0.0177 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421503.09716274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4203.49510764
PAW double counting = 132325.14986481 -132203.87569354
entropy T*S EENTRO = -0.03072555
eigenvalues EBANDS = -21719.04517951
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2902.06055299 eV
energy without entropy = -2902.02982743 energy(sigma->0) = -2902.05031113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) :-0.2055604E+02 (-0.2593716E+00)
number of electron 1167.9999547 magnetization
augmentation part 172.9487557 magnetization
Broyden mixing:
rms(total) = 0.27938E+03 rms(broyden)= 0.27938E+03
rms(prec ) = 0.28004E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
0.9054 0.4069 0.4069 0.2805 0.2805 0.2011 0.0595 0.0238 0.0314 0.0182
0.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421516.31780384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4204.31098300
PAW double counting = 135851.81734554 -135730.40257475
entropy T*S EENTRO = 0.05546948
eigenvalues EBANDS = -21727.42325101
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2922.61659567 eV
energy without entropy = -2922.67206516 energy(sigma->0) = -2922.63508550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.5953666E+03 (-0.7529785E+01)
number of electron 1167.9999692 magnetization
augmentation part 170.4048242 magnetization
Broyden mixing:
rms(total) = 0.35446E+03 rms(broyden)= 0.35446E+03
rms(prec ) = 0.35534E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2219
0.9227 0.4085 0.4085 0.2820 0.2820 0.2011 0.0596 0.0314 0.0238 0.0182
0.0182 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421239.70183837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4203.03389875
PAW double counting = 111655.08648125 -111531.51232662
entropy T*S EENTRO = -0.10739213
eigenvalues EBANDS = -22600.12526324
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3517.98320446 eV
energy without entropy = -3517.87581233 energy(sigma->0) = -3517.94740709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.4523871E+02 (-0.2466863E+01)
number of electron 1167.9999707 magnetization
augmentation part 170.2580835 magnetization
Broyden mixing:
rms(total) = 0.36185E+03 rms(broyden)= 0.36185E+03
rms(prec ) = 0.36274E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2049
0.9225 0.4084 0.4084 0.2820 0.2820 0.2011 0.0596 0.0314 0.0238 0.0182
0.0182 0.0038 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421221.11797968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4203.09613956
PAW double counting = 109623.44017086 -109499.84759965
entropy T*S EENTRO = -0.13986526
eigenvalues EBANDS = -22663.99601169
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3563.22190996 eV
energy without entropy = -3563.08204470 energy(sigma->0) = -3563.17528820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2188
total energy-change (2. order) : 0.2647224E+00 (-0.7522428E+00)
number of electron 1167.9999710 magnetization
augmentation part 169.9585938 magnetization
Broyden mixing:
rms(total) = 0.36771E+03 rms(broyden)= 0.36771E+03
rms(prec ) = 0.36859E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1947
0.9144 0.4076 0.4076 0.2819 0.2819 0.2011 0.0595 0.0408 0.0239 0.0314
0.0182 0.0182 0.0195 0.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421221.04250379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4203.20099473
PAW double counting = 109404.34118789 -109280.74200456
entropy T*S EENTRO = -0.10033429
eigenvalues EBANDS = -22663.95776344
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3562.95718755 eV
energy without entropy = -3562.85685326 energy(sigma->0) = -3562.92374279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.4622792E+02 (-0.2388742E+00)
number of electron 1167.9999702 magnetization
augmentation part 169.7744012 magnetization
Broyden mixing:
rms(total) = 0.36811E+03 rms(broyden)= 0.36811E+03
rms(prec ) = 0.36897E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2017
0.7097 0.3521 0.3521 0.2471 0.1976 0.2573 0.2573 0.2436 0.2436 0.0598
0.0239 0.0314 0.0182 0.0182 0.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421236.32458808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4203.67375389
PAW double counting = 107851.76770608 -107728.92695316
entropy T*S EENTRO = -0.06109876
eigenvalues EBANDS = -22602.20131843
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3516.72926255 eV
energy without entropy = -3516.66816379 energy(sigma->0) = -3516.70889630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.1197374E+03 (-0.2471805E+01)
number of electron 1167.9999703 magnetization
augmentation part 168.5452264 magnetization
Broyden mixing:
rms(total) = 0.36981E+03 rms(broyden)= 0.36981E+03
rms(prec ) = 0.37066E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2695
0.8789 0.8789 0.4176 0.4176 0.3395 0.3395 0.2000 0.2342 0.2342 0.2067
0.0598 0.0239 0.0314 0.0182 0.0182 0.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421348.10072867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4209.04878398
PAW double counting = 108165.52174915 -108044.59709090
entropy T*S EENTRO = 0.05104371
eigenvalues EBANDS = -22374.25883265
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3396.99183949 eV
energy without entropy = -3397.04288319 energy(sigma->0) = -3397.00885406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.2407116E+03 (-0.1658717E+02)
number of electron 1167.9999620 magnetization
augmentation part 171.8695753 magnetization
Broyden mixing:
rms(total) = 0.28422E+03 rms(broyden)= 0.28422E+03
rms(prec ) = 0.28506E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
0.8696 0.8696 0.4173 0.4173 0.3389 0.3389 0.2000 0.2345 0.2345 0.2065
0.0598 0.0239 0.0314 0.0182 0.0182 0.0131 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421604.20875056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4220.59225709
PAW double counting = 289489.56525105 -289370.01974220
entropy T*S EENTRO = -0.02462262
eigenvalues EBANDS = -21887.52789043
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3156.28026177 eV
energy without entropy = -3156.25563915 energy(sigma->0) = -3156.27205423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) : 0.3335161E+02 (-0.9976259E+01)
number of electron 1167.9999605 magnetization
augmentation part 172.5246360 magnetization
Broyden mixing:
rms(total) = 0.25214E+03 rms(broyden)= 0.25214E+03
rms(prec ) = 0.25304E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2456
0.9111 0.9111 0.4118 0.4118 0.3466 0.3466 0.2000 0.2328 0.2328 0.2085
0.0598 0.0314 0.0239 0.0182 0.0182 0.0287 0.0131 0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421630.66407872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4220.60763481
PAW double counting = 307028.91619572 -306909.38217837
entropy T*S EENTRO = -0.03560405
eigenvalues EBANDS = -21827.71386123
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3122.92865595 eV
energy without entropy = -3122.89305190 energy(sigma->0) = -3122.91678793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.4246687E+01 (-0.5908371E+00)
number of electron 1167.9999593 magnetization
augmentation part 173.0142107 magnetization
Broyden mixing:
rms(total) = 0.24528E+03 rms(broyden)= 0.24528E+03
rms(prec ) = 0.24618E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2365
0.9152 0.9152 0.4027 0.4027 0.3515 0.3515 0.2000 0.2322 0.2322 0.2070
0.0598 0.0645 0.0239 0.0314 0.0182 0.0182 0.0131 0.0269 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421615.67751754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4220.53000779
PAW double counting = 320858.25270472 -320740.23559125
entropy T*S EENTRO = -0.02658996
eigenvalues EBANDS = -21836.86821814
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3118.68196849 eV
energy without entropy = -3118.65537852 energy(sigma->0) = -3118.67310517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) : 0.5278871E+02 (-0.4853499E+00)
number of electron 1167.9999579 magnetization
augmentation part 172.6141157 magnetization
Broyden mixing:
rms(total) = 0.24560E+03 rms(broyden)= 0.24560E+03
rms(prec ) = 0.24646E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2477
0.8554 0.8554 0.3274 0.3274 0.3399 0.3399 0.3171 0.3171 0.2329 0.2329
0.2001 0.2117 0.2117 0.0598 0.0239 0.0314 0.0182 0.0182 0.0131 0.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -421685.16603977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4221.86685879
PAW double counting = 343884.24842844 -343764.64201733
entropy T*S EENTRO = -0.09481328
eigenvalues EBANDS = -21717.44891144
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3065.89325869 eV
energy without entropy = -3065.79844541 energy(sigma->0) = -3065.86165427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.7586365E+02 (-0.1832043E+02)
number of electron 1167.9999643 magnetization
augmentation part 171.6706543 magnetization
Broyden mixing:
rms(total) = 0.24083E+03 rms(broyden)= 0.24083E+03
rms(prec ) = 0.24178E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2543
0.8947 0.8947 0.5402 0.3376 0.3376 0.3049 0.3049 0.2001 0.2518 0.2518
0.2493 0.2102 0.2102 0.1671 0.0598 0.0314 0.0239 0.0182 0.0182 0.0131
0.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -422444.70601793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4250.60897179
PAW double counting = 1134121.89604484 -1133950.70749784
entropy T*S EENTRO = -0.03667647
eigenvalues EBANDS = -21114.15497313
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3141.75691283 eV
energy without entropy = -3141.72023636 energy(sigma->0) = -3141.74468734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1738
total energy-change (2. order) : 0.8117244E+03 (-0.7532382E+02)
number of electron 1167.9999541 magnetization
augmentation part 163.2046586 magnetization
Broyden mixing:
rms(total) = 0.12958E+03 rms(broyden)= 0.12958E+03
rms(prec ) = 0.13015E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2448
0.8789 0.8789 0.5632 0.3068 0.3068 0.3375 0.3375 0.2001 0.2106 0.2106
0.2504 0.2504 0.2463 0.1622 0.0239 0.0314 0.0598 0.0182 0.0182 0.0596
0.0131 0.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -423702.15650179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4285.17004782
PAW double counting = 1940118.95447077 -1939892.65906597
entropy T*S EENTRO = -0.02884802
eigenvalues EBANDS = -19134.65584785
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2330.03250914 eV
energy without entropy = -2330.00366112 energy(sigma->0) = -2330.02289313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1342931E+06 (-0.1231690E+06)
number of electron 1165.9579609 magnetization
augmentation part 155.2736856 magnetization
Broyden mixing:
rms(total) = 0.53007E+03 rms(broyden)= 0.53007E+03
rms(prec ) = 0.53018E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
0.8810 0.8810 0.5605 0.3064 0.3064 0.3377 0.3377 0.2001 0.2106 0.2106
0.2494 0.2494 0.2473 0.1621 0.0239 0.0314 0.0182 0.0182 0.0598 0.0594
0.0131 0.0200 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -423894.74825443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4289.10028737
PAW double counting = 2062605.08802685 -2062393.65057993
entropy T*S EENTRO = 0.05771211
eigenvalues EBANDS = -153224.29305493
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136623.10262704 eV
energy without entropy = -136623.16033915 energy(sigma->0) = -136623.12186441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1498
total energy-change (2. order) : 0.1322954E+06 (-0.2457742E+04)
number of electron 1180.1956429 magnetization
augmentation part 161.3050583 magnetization
Broyden mixing:
rms(total) = 0.76338E+02 rms(broyden)= 0.76337E+02
rms(prec ) = 0.77019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2359
0.8228 0.8228 0.5546 0.3144 0.3144 0.3974 0.2001 0.3049 0.3049 0.2119
0.2119 0.2632 0.2632 0.1965 0.1882 0.0598 0.1038 0.0314 0.0239 0.0182
0.0182 0.0131 0.0200 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -423893.46508116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4287.70545688
PAW double counting = 2082041.66947955 -2081804.84199682
entropy T*S EENTRO = 0.02628862
eigenvalues EBANDS = -20954.12827652
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4327.69089355 eV
energy without entropy = -4327.71718216 energy(sigma->0) = -4327.69965642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) :-0.4667005E+04 (-0.8168118E+04)
number of electron 1170.8484030 magnetization
augmentation part 144.5599568 magnetization
Broyden mixing:
rms(total) = 0.74161E+02 rms(broyden)= 0.74161E+02
rms(prec ) = 0.74480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
1.2930 0.6212 0.6212 0.4434 0.4434 0.3196 0.3196 0.3155 0.3155 0.2001
0.2119 0.2119 0.2763 0.2763 0.2236 0.1618 0.0598 0.1059 0.0314 0.0239
0.0182 0.0182 0.0131 0.0200 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -424407.60438190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4320.17117578
PAW double counting = 3003749.78372093 -3003447.08813581
entropy T*S EENTRO = -0.00303489
eigenvalues EBANDS = -25205.29834318
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8994.69576316 eV
energy without entropy = -8994.69272827 energy(sigma->0) = -8994.69475153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) :-0.8544517E+05 (-0.1283262E+05)
number of electron 1178.5000513 magnetization
augmentation part 158.9185995 magnetization
Broyden mixing:
rms(total) = 0.10700E+04 rms(broyden)= 0.10700E+04
rms(prec ) = 0.10701E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2518
1.2908 0.6230 0.6230 0.4424 0.4424 0.3196 0.3196 0.3154 0.3154 0.2001
0.2764 0.2764 0.2119 0.2119 0.2237 0.1620 0.1059 0.0598 0.0314 0.0239
0.0182 0.0182 0.0131 0.0200 0.0003 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -424339.06807875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4313.29105896
PAW double counting = 4595066.07782763 -4594792.23664260
entropy T*S EENTRO = 0.03106173
eigenvalues EBANDS = -110683.30611788
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94439.86765500 eV
energy without entropy = -94439.89871673 energy(sigma->0) = -94439.87800891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.1251685E+14 (-0.1104373E+14)
number of electron 1091.1728021 magnetization
augmentation part 102.4793929 magnetization
Broyden mixing:
rms(total) = 0.33396E+04 rms(broyden)= 0.33396E+04
rms(prec ) = 0.33399E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2424
1.2879 0.6256 0.6256 0.4404 0.4404 0.3196 0.3196 0.3155 0.3155 0.2764
0.2764 0.2001 0.2119 0.2119 0.2237 0.1622 0.1059 0.0598 0.0314 0.0239
0.0182 0.0182 0.0131 0.0200 0.0002 0.0010 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -424340.72497764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4325.89668516
PAW double counting = 4646726.09971918 -4661373.17004885
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.1205775E+14 (-0.3466998E+12)
number of electron 973.4081174 magnetization
augmentation part 53.8747050 magnetization
Broyden mixing:
rms(total) = 0.74852E+04 rms(broyden)= 0.74852E+04
rms(prec ) = 0.74861E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2339
1.2902 0.6257 0.6257 0.4399 0.4399 0.3196 0.3196 0.3155 0.3155 0.2766
0.2766 0.2001 0.2119 0.2119 0.2237 0.1622 0.1059 0.0598 0.0314 0.0239
0.0182 0.0182 0.0131 0.0200 0.0022 0.0001 0.0001 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -424366.67077617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4281.12875442
PAW double counting = 5242823.65042491 -5256151.67721087
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1807
total energy-change (2. order) : 0.4558059E+12 (-0.3216838E+10)
number of electron 843.6112626 magnetization
augmentation part 20.2163527 magnetization
Broyden mixing:
rms(total) = 0.88931E+04 rms(broyden)= 0.88931E+04
rms(prec ) = 0.88938E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2258
1.2873 0.6275 0.6275 0.4378 0.4378 0.3196 0.3196 0.3154 0.3154 0.2001
0.2767 0.2767 0.2119 0.2119 0.2236 0.1623 0.1059 0.0598 0.0314 0.0239
0.0182 0.0182 0.0131 0.0200 0.0022 0.0009 0.0009 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -424484.90925050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4331.24269348
PAW double counting = 5418056.15966060 -5417882.27274080
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1442
total energy-change (2. order) : 0.3270012E+10 (-0.6294344E+05)
number of electron 779.9876643 magnetization
augmentation part 14.0498118 magnetization
Broyden mixing:
rms(total) = 0.80937E+04 rms(broyden)= 0.80937E+04
rms(prec ) = 0.80944E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
1.2913 0.6473 0.6473 0.4115 0.4115 0.3194 0.3194 0.3144 0.3144 0.2806
0.2806 0.2001 0.2119 0.2119 0.2234 0.1649 0.1057 0.0598 0.0314 0.0239
0.0182 0.0182 0.0200 0.0131 0.0064 0.0081 0.0007 0.0001 0.0010 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -424557.85725169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4292.43590514
PAW double counting = 4647832.79911229 -4647572.36309893
entropy T*S EENTRO = 0.01712458
eigenvalues EBANDS = -22507470.68315879
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22491480.30813148 eV
energy without entropy =-22491480.32525606 energy(sigma->0) =-22491480.31383967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1402
total energy-change (2. order) : 0.2052231E+08 (-0.2386345E+05)
number of electron 864.6438978 magnetization
augmentation part 41.8441179 magnetization
Broyden mixing:
rms(total) = 0.36139E+04 rms(broyden)= 0.36139E+04
rms(prec ) = 0.36148E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2115
1.2888 0.6462 0.6462 0.4129 0.4129 0.3194 0.3194 0.3147 0.3147 0.2801
0.2801 0.2001 0.2119 0.2119 0.2234 0.1649 0.1056 0.0598 0.0314 0.0239
0.0182 0.0182 0.0200 0.0131 0.0070 0.0087 0.0007 0.0001 0.0012 0.0012
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -424498.67151497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4205.81584949
PAW double counting = 4757149.01775966 -4756890.33592691
entropy T*S EENTRO = -0.01996187
eigenvalues EBANDS = -1985131.67694631
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969170.52750502 eV
energy without entropy = -1969170.50754314 energy(sigma->0) = -1969170.52085106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2218
total energy-change (2. order) : 0.1508460E+07 (-0.4569286E+05)
number of electron 942.9126632 magnetization
augmentation part 163.2037631 magnetization
Broyden mixing:
rms(total) = 0.88967E+03 rms(broyden)= 0.88958E+03
rms(prec ) = 0.89012E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2061
1.2747 0.6559 0.6559 0.4080 0.4080 0.3191 0.3191 0.3130 0.3130 0.2818
0.2818 0.2001 0.2119 0.2119 0.2229 0.1668 0.1051 0.0598 0.0314 0.0239
0.0182 0.0182 0.0158 0.0158 0.0131 0.0233 0.0200 0.0051 0.0007 0.0001
0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -422824.85634920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4183.80430001
PAW double counting = 3522269.64924950 -3522080.92238753
entropy T*S EENTRO = 0.03132911
eigenvalues EBANDS = -478253.29726463
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -460710.24788685 eV
energy without entropy = -460710.27921595 energy(sigma->0) = -460710.25832988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1906
total energy-change (2. order) :-0.2755584E+08 (-0.2775839E+08)
number of electron 871.3775136 magnetization
augmentation part 177.9728603 magnetization
Broyden mixing:
rms(total) = 0.16943E+03 rms(broyden)= 0.16941E+03
rms(prec ) = 0.17239E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2062
1.1859 0.6417 0.6417 0.4273 0.4273 0.3224 0.3224 0.3183 0.3183 0.2891
0.2891 0.2001 0.2120 0.2120 0.2216 0.1800 0.1150 0.1150 0.0966 0.0598
0.0239 0.0314 0.0642 0.0182 0.0182 0.0118 0.0131 0.0200 0.0053 0.0007
0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -420054.94280538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4171.16953107
PAW double counting = 9873609.76972517 -9873562.81085996
entropy T*S EENTRO = 0.02270406
eigenvalues EBANDS = -28036705.63057084
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28016547.07903998 eV
energy without entropy =-28016547.10174404 energy(sigma->0) =-28016547.08660800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.2703199E+08 (-0.2065535E+05)
number of electron 878.6479976 magnetization
augmentation part 70.9682685 magnetization
Broyden mixing:
rms(total) = 0.11092E+03 rms(broyden)= 0.11092E+03
rms(prec ) = 0.11271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
1.1583 0.6882 0.6882 0.3299 0.3299 0.3745 0.3745 0.3178 0.3178 0.2001
0.2883 0.2883 0.2110 0.2110 0.2377 0.2377 0.2260 0.1921 0.1921 0.0598
0.0855 0.0855 0.0314 0.0239 0.0182 0.0182 0.0118 0.0131 0.0200 0.0053
0.0007 0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -405733.26110295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4023.92811880
PAW double counting = 7128981.95902139 -7129456.59010657
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1018369.84862728
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984558.45786490 eV
energy without entropy = -984558.46946071 energy(sigma->0) = -984558.46173017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1802
total energy-change (2. order) :-0.7919714E+04 (-0.1872962E+05)
number of electron 797.2823738 magnetization
augmentation part 41.7714022 magnetization
Broyden mixing:
rms(total) = 0.96428E+02 rms(broyden)= 0.96424E+02
rms(prec ) = 0.98877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2398
1.1453 0.7338 0.7338 0.5314 0.5314 0.4872 0.4872 0.3311 0.3311 0.3484
0.3484 0.3040 0.3040 0.2001 0.2112 0.2112 0.2178 0.2178 0.1717 0.1717
0.0598 0.0853 0.0853 0.0314 0.0239 0.0182 0.0182 0.0118 0.0131 0.0200
0.0053 0.0007 0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -395309.11259433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3875.91002226
PAW double counting = 5780045.29582332 -5780547.38690757
entropy T*S EENTRO = 0.03025509
eigenvalues EBANDS = -1036538.25196832
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992478.17213364 eV
energy without entropy = -992478.20238872 energy(sigma->0) = -992478.18221867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2404
total energy-change (2. order) :-0.2473903E+09 (-0.1302026E+08)
number of electron 789.2017274 magnetization
augmentation part 44.4931630 magnetization
Broyden mixing:
rms(total) = 0.42295E+03 rms(broyden)= 0.42295E+03
rms(prec ) = 0.42355E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2331
1.1455 0.7335 0.7335 0.5310 0.5310 0.4872 0.4872 0.3312 0.3312 0.3483
0.3483 0.3039 0.3039 0.2001 0.2112 0.2112 0.2178 0.2178 0.1717 0.1717
0.0598 0.0853 0.0853 0.0314 0.0239 0.0182 0.0182 0.0118 0.0131 0.0200
0.0053 0.0007 0.0013 0.0010 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -391572.64905983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3776.45946218
PAW double counting = 5398972.69695576 -5399450.90016946
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1586
total energy-change (2. order) : 0.2476546E+09 (-0.2951349E+05)
number of electron 745.9077109 magnetization
augmentation part 34.9067219 magnetization
Broyden mixing:
rms(total) = 0.94356E+02 rms(broyden)= 0.94354E+02
rms(prec ) = 0.97074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2303
1.1399 0.7320 0.7320 0.5576 0.5576 0.4835 0.4835 0.3308 0.3308 0.3505
0.3505 0.3027 0.3027 0.2001 0.2112 0.2112 0.2165 0.2165 0.1707 0.1707
0.0598 0.0915 0.0848 0.0848 0.0314 0.0239 0.0182 0.0182 0.0118 0.0131
0.0200 0.0053 0.0028 0.0007 0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -391587.48705858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3772.09805060
PAW double counting = 5391498.15111436 -5391976.01721533
entropy T*S EENTRO = 0.01160545
eigenvalues EBANDS = -775935.27849197
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728233.17875957 eV
energy without entropy = -728233.19036502 energy(sigma->0) = -728233.18262805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) :-0.3177626E+09 (-0.3175203E+09)
number of electron 689.3630601 magnetization
augmentation part 32.2037166 magnetization
Broyden mixing:
rms(total) = 0.10230E+03 rms(broyden)= 0.10230E+03
rms(prec ) = 0.10513E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
0.8477 0.8477 0.8865 0.5498 0.5498 0.4699 0.4699 0.3304 0.3304 0.3508
0.3508 0.2001 0.2112 0.2112 0.3022 0.3022 0.1746 0.1727 0.1727 0.2110
0.2110 0.1899 0.0598 0.0853 0.0853 0.0314 0.0239 0.0182 0.0182 0.0118
0.0131 0.0200 0.0053 0.0029 0.0007 0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -390445.97536651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3731.63781932
PAW double counting = 5226669.54991848 -5227144.22619168
entropy T*S EENTRO = -0.04450423
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) :-0.3023839E+09 (-0.2950500E+05)
number of electron 697.4214815 magnetization
augmentation part 25.0199627 magnetization
Broyden mixing:
rms(total) = 0.90985E+02 rms(broyden)= 0.90985E+02
rms(prec ) = 0.94583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2251
0.8879 0.8516 0.8516 0.5497 0.5497 0.4652 0.4652 0.3503 0.3503 0.3303
0.3303 0.3018 0.3018 0.2001 0.2112 0.2112 0.2064 0.2152 0.2152 0.1723
0.1723 0.1470 0.0853 0.0853 0.0598 0.0239 0.0314 0.0637 0.0182 0.0182
0.0118 0.0131 0.0200 0.0029 0.0053 0.0007 0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -393743.13807851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3731.24302370
PAW double counting = 4896925.42935671 -4897430.99844111
entropy T*S EENTRO = 0.00635891
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.2198439E+09 (-0.2699173E+05)
number of electron 722.5158741 magnetization
augmentation part 21.1029059 magnetization
Broyden mixing:
rms(total) = 0.93746E+02 rms(broyden)= 0.93745E+02
rms(prec ) = 0.97573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2216
0.8902 0.8495 0.8495 0.5510 0.5510 0.4661 0.4661 0.3303 0.3303 0.3503
0.3503 0.3016 0.3016 0.2112 0.2112 0.2001 0.2026 0.2163 0.2163 0.1722
0.1722 0.1323 0.1323 0.0598 0.0853 0.0853 0.0314 0.0239 0.0182 0.0182
0.0332 0.0200 0.0131 0.0118 0.0053 0.0029 0.0007 0.0001 0.0010 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -393880.45709802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3737.56655174
PAW double counting = 4904590.10231667 -4905097.39929525
entropy T*S EENTRO = 2.00400801
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) : 0.3337501E+09 (-0.6639746E+08)
number of electron 688.2509768 magnetization
augmentation part 18.8232893 magnetization
Broyden mixing:
rms(total) = 0.10706E+03 rms(broyden)= 0.10706E+03
rms(prec ) = 0.11064E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2190
0.8620 0.8620 0.8740 0.5555 0.5555 0.4565 0.4565 0.3303 0.3303 0.3491
0.3491 0.3010 0.3010 0.2112 0.2112 0.2001 0.2166 0.2166 0.1850 0.1711
0.1711 0.1291 0.1291 0.0719 0.1042 0.0598 0.0852 0.0852 0.0314 0.0239
0.0182 0.0182 0.0118 0.0131 0.0200 0.0053 0.0029 0.0007 0.0001 0.0013
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -394483.74585614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3759.39937261
PAW double counting = 4953853.37006386 -4954364.33856263
entropy T*S EENTRO = 2.92981324
eigenvalues EBANDS = -67325460.58981921
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67280697.63175239 eV
energy without entropy =-67280700.56156562 energy(sigma->0) =-67280698.60835680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.1287307E+10 (-0.2890715E+05)
number of electron 690.6822854 magnetization
augmentation part 11.8907689 magnetization
Broyden mixing:
rms(total) = 0.94582E+02 rms(broyden)= 0.94582E+02
rms(prec ) = 0.98823E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2144
0.8636 0.8636 0.8705 0.5549 0.5549 0.4545 0.4545 0.3303 0.3303 0.3490
0.3490 0.3008 0.3008 0.2001 0.2112 0.2112 0.2167 0.2167 0.1810 0.1713
0.1713 0.1299 0.1299 0.0770 0.0853 0.0853 0.0598 0.0679 0.0679 0.0314
0.0239 0.0182 0.0182 0.0118 0.0131 0.0200 0.0053 0.0029 0.0007 0.0001
0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -394250.39941434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3736.19881323
PAW double counting = 4916338.04641959 -4916848.77597687
entropy T*S EENTRO = 0.78826564
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1610
total energy-change (2. order) : 0.1352740E+10 (-0.2698492E+05)
number of electron 726.9380497 magnetization
augmentation part 6.5676293 magnetization
Broyden mixing:
rms(total) = 0.94514E+02 rms(broyden)= 0.94514E+02
rms(prec ) = 0.98856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2124
0.8674 0.8674 0.8750 0.5527 0.5527 0.4484 0.4484 0.3303 0.3303 0.3483
0.3483 0.3000 0.3000 0.2001 0.2112 0.2112 0.2168 0.2168 0.1831 0.1715
0.1715 0.1458 0.1458 0.0827 0.0796 0.0796 0.0853 0.0853 0.0598 0.0239
0.0314 0.0709 0.0182 0.0182 0.0118 0.0131 0.0200 0.0053 0.0029 0.0007
0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -394269.13421616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3737.91363711
PAW double counting = 4933669.59821439 -4934178.45857948
entropy T*S EENTRO = 1.30385914
eigenvalues EBANDS = -1892488.42671356
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1847531.86056264 eV
energy without entropy = -1847533.16442178 energy(sigma->0) = -1847532.29518235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.2383597E+09 (-0.3763340E+08)
number of electron 713.7256313 magnetization
augmentation part 13.0122620 magnetization
Broyden mixing:
rms(total) = 0.11730E+03 rms(broyden)= 0.11730E+03
rms(prec ) = 0.12067E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2111
0.8743 0.8743 0.8538 0.5572 0.5572 0.4507 0.4507 0.3303 0.3303 0.3487
0.3487 0.3004 0.3004 0.2112 0.2112 0.2001 0.2175 0.2175 0.1919 0.1716
0.1716 0.1647 0.1647 0.0994 0.0994 0.0853 0.0853 0.0598 0.0689 0.0689
0.0239 0.0314 0.0757 0.0182 0.0182 0.0118 0.0131 0.0200 0.0053 0.0029
0.0007 0.0001 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -395286.03084380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3771.90889832
PAW double counting = 5118388.90711331 -5118895.70057665
entropy T*S EENTRO = 1.30914535
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.4295179E+09 (-0.2646448E+05)
number of electron 684.6262958 magnetization
augmentation part 11.8986105 magnetization
Broyden mixing:
rms(total) = 0.96769E+02 rms(broyden)= 0.96769E+02
rms(prec ) = 0.10081E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2003
2.1262 0.5499 0.5499 0.5141 0.5141 0.5173 0.3156 0.3156 0.2498 0.2498
0.2173 0.2173 0.2005 0.1319 0.1358 0.1358 0.1352 0.1352 0.1531 0.1191
0.0661 0.0661 0.0523 0.0523 0.0706 0.0552 0.0552 0.0156 0.0156 0.0183
0.0183 0.0183 0.0131 0.0028 0.0028 0.0012 0.0001 0.0004 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -395218.54619693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3763.15979713
PAW double counting = 5109817.96994963 -5110325.54052227
entropy T*S EENTRO = 0.08113977
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.8518439E+08 (-0.2987504E+08)
number of electron 734.5452182 magnetization
augmentation part 22.3903333 magnetization
Broyden mixing:
rms(total) = 0.10306E+03 rms(broyden)= 0.10306E+03
rms(prec ) = 0.10617E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2115
2.2753 0.6533 0.6533 0.6068 0.4860 0.4860 0.3763 0.2826 0.2826 0.2420
0.2420 0.2128 0.2128 0.1991 0.1322 0.1437 0.1437 0.1456 0.1456 0.1370
0.0866 0.0608 0.0966 0.0436 0.0436 0.0571 0.0571 0.0536 0.0184 0.0184
0.0182 0.0182 0.0180 0.0131 0.0029 0.0027 0.0014 0.0001 0.0002 0.0013
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -382335.20296136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3574.77770506
PAW double counting = 3048728.55229361 -3049092.96376334
entropy T*S EENTRO = 0.08897938
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1714
total energy-change (2. order) : 0.7518552E+09 (-0.2932078E+05)
number of electron 722.6367916 magnetization
augmentation part 20.9446932 magnetization
Broyden mixing:
rms(total) = 0.92472E+02 rms(broyden)= 0.92472E+02
rms(prec ) = 0.96184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2180
2.3441 0.6710 0.6710 0.5823 0.4891 0.4891 0.3906 0.3906 0.2942 0.2942
0.2101 0.2101 0.2253 0.2253 0.1978 0.1443 0.1443 0.1327 0.1441 0.1441
0.1436 0.0862 0.1050 0.0614 0.0423 0.0423 0.0623 0.0529 0.0529 0.0185
0.0185 0.0182 0.0182 0.0180 0.0131 0.0029 0.0026 0.0015 0.0001 0.0002
0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -382624.10129633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3615.14097716
PAW double counting = 3520283.49699645 -3520654.44304228
entropy T*S EENTRO = 2.80248316
eigenvalues EBANDS = -3110933.69143115
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3054315.45207709 eV
energy without entropy = -3054318.25456025 energy(sigma->0) = -3054316.38623814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) :-0.2388677E+09 (-0.9509538E+07)
number of electron 741.0030403 magnetization
augmentation part 33.2096859 magnetization
Broyden mixing:
rms(total) = 0.10485E+03 rms(broyden)= 0.10485E+03
rms(prec ) = 0.10790E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2167
2.3506 0.6758 0.6758 0.5830 0.4642 0.4642 0.3545 0.3545 0.3339 0.3339
0.2211 0.2211 0.2074 0.2074 0.1334 0.1476 0.1476 0.2075 0.1894 0.1421
0.1421 0.1451 0.0828 0.1038 0.0603 0.0448 0.0448 0.0618 0.0518 0.0518
0.0181 0.0181 0.0183 0.0183 0.0186 0.0131 0.0043 0.0029 0.0012 0.0003
0.0001 0.0010 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -382245.07785719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.02589850
PAW double counting = 3861034.57761999 -3861411.41617498
entropy T*S EENTRO = 1.06067055
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.4739635E+09 (-0.2860689E+05)
number of electron 721.1801135 magnetization
augmentation part 24.0800822 magnetization
Broyden mixing:
rms(total) = 0.92880E+02 rms(broyden)= 0.92880E+02
rms(prec ) = 0.96304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
2.3591 0.6781 0.6781 0.5916 0.4233 0.4233 0.4009 0.4009 0.3363 0.3363
0.2092 0.2092 0.2291 0.2291 0.2042 0.2042 0.2003 0.1465 0.1465 0.1343
0.1399 0.1399 0.1425 0.1030 0.0711 0.0640 0.0457 0.0457 0.0623 0.0496
0.0496 0.0186 0.0186 0.0183 0.0183 0.0174 0.0131 0.0028 0.0016 0.0000
0.0002 0.0018 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -382213.09159954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3621.68677904
PAW double counting = 3942840.88364180 -3943225.44969641
entropy T*S EENTRO = 2.54140161
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.1389468E+09 (-0.1324083E+09)
number of electron 704.5410351 magnetization
augmentation part 27.0915672 magnetization
Broyden mixing:
rms(total) = 0.11163E+03 rms(broyden)= 0.11163E+03
rms(prec ) = 0.11450E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2275
2.3520 1.3450 0.6083 0.4158 0.4158 0.3941 0.3941 0.3754 0.3212 0.3212
0.1589 0.1589 0.1722 0.1722 0.1584 0.1584 0.1269 0.1269 0.1217 0.1217
0.1085 0.0926 0.0926 0.0565 0.0558 0.0558 0.0649 0.0605 0.0220 0.0149
0.0149 0.0181 0.0130 0.0046 0.0018 0.0012 0.0013 0.0010 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -381858.28111301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3610.08142244
PAW double counting = 4078318.34586732 -4078701.81445731
entropy T*S EENTRO = 3.40939594
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) :-0.2776816E+09 (-0.3489204E+05)
number of electron 735.9027132 magnetization
augmentation part 36.1644250 magnetization
Broyden mixing:
rms(total) = 0.82734E+02 rms(broyden)= 0.82733E+02
rms(prec ) = 0.86183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2448
2.3520 1.6425 0.6603 0.5961 0.5961 0.3736 0.3736 0.3782 0.3143 0.3143
0.3240 0.2153 0.1403 0.1403 0.1339 0.1339 0.1587 0.1587 0.1151 0.0975
0.0975 0.0902 0.0902 0.1193 0.1076 0.0490 0.0490 0.0607 0.0530 0.0272
0.0272 0.0201 0.0131 0.0054 0.0028 0.0027 0.0014 0.0001 0.0005 0.0013
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -376518.97801359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3506.25461867
PAW double counting = 2784441.03769796 -2784779.38306143
entropy T*S EENTRO = 0.51914773
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.2515500E+08 (-0.1971101E+09)
number of electron 720.8883703 magnetization
augmentation part 51.1451958 magnetization
Broyden mixing:
rms(total) = 0.98460E+02 rms(broyden)= 0.98460E+02
rms(prec ) = 0.10084E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2512
2.3568 1.7482 0.6208 0.5722 0.5722 0.4422 0.4422 0.3829 0.3829 0.3169
0.3169 0.3071 0.1400 0.1400 0.1193 0.1357 0.1357 0.1535 0.1535 0.1611
0.0946 0.0946 0.1399 0.1103 0.0958 0.0958 0.0596 0.0596 0.0474 0.0474
0.0280 0.0280 0.0198 0.0131 0.0049 0.0028 0.0030 0.0014 0.0001 0.0005
0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -368363.52942121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3454.14307413
PAW double counting = 2065393.13097483 -2065765.98573941
entropy T*S EENTRO = 3.38804606
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.8211064E+09 (-0.3877086E+05)
number of electron 740.2940716 magnetization
augmentation part 63.6876273 magnetization
Broyden mixing:
rms(total) = 0.82032E+02 rms(broyden)= 0.82031E+02
rms(prec ) = 0.85003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2617
2.3588 1.9032 0.6592 0.6301 0.6301 0.4095 0.4095 0.3904 0.3904 0.3489
0.3489 0.3218 0.3218 0.2256 0.1404 0.1404 0.1577 0.1577 0.1356 0.1356
0.1179 0.0956 0.0956 0.1113 0.1113 0.0953 0.0953 0.0586 0.0586 0.0472
0.0472 0.0279 0.0279 0.0198 0.0131 0.0062 0.0035 0.0024 0.0014 0.0001
0.0003 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -365528.92634462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3426.02546070
PAW double counting = 1833285.51625044 -1833688.94448864
entropy T*S EENTRO = 2.68168267
eigenvalues EBANDS = -58742465.39616452
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58668973.70036806 eV
energy without entropy =-58668976.38205073 energy(sigma->0) =-58668974.59426229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.9266130E+09 (-0.3773805E+05)
number of electron 710.2972096 magnetization
augmentation part 50.2958992 magnetization
Broyden mixing:
rms(total) = 0.72795E+02 rms(broyden)= 0.72794E+02
rms(prec ) = 0.76066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2743
2.3672 1.9818 0.7264 0.7264 0.5951 0.4647 0.4647 0.4079 0.4079 0.4094
0.4094 0.3726 0.3110 0.3110 0.2148 0.1407 0.1407 0.1600 0.1600 0.1359
0.1359 0.1183 0.0959 0.0959 0.1209 0.0881 0.0881 0.1022 0.0494 0.0494
0.0606 0.0539 0.0307 0.0251 0.0200 0.0131 0.0063 0.0033 0.0025 0.0014
0.0001 0.0004 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -360757.92349170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3410.58945386
PAW double counting = 1675001.52510120 -1675457.64300609
entropy T*S EENTRO = 0.89542616
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) :-0.1082839E+10 (-0.2479271E+09)
number of electron 710.2972096 magnetization
augmentation part 50.2958992 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 359676.58806545
-Hartree energ DENC = -355954.57726797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3365.85481304
PAW double counting = 1551701.00099723 -1552185.63901938
entropy T*S EENTRO = 0.31237597
eigenvalues EBANDS = ******************
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1-139.5864 2-125.6488 3-121.6303 4-126.7753 5-121.4475
6-123.0233 7-126.4237 8-123.8788 9-129.4961 10-131.5934
11-130.9293 12-126.3073 13-134.7682 14-124.7079 15-140.9211
16-130.1834 17-128.3690 18-143.8941 19-138.5843 20-122.6744
21-116.8002 22-123.1969 23-122.8359 24-130.7706 25-125.8692
26-125.9160 27-134.9460 28-127.5246 29-106.5834 30-122.1588
31-134.2513 32-138.1716 33-127.2372 34-119.6943 35-141.5740
36-130.9091 37-107.5903 38-138.4382 39-123.9571 40-144.5153
41-134.0693 42-112.6430 43-147.2222 44-110.7516 45-124.3718
46-144.3597 47-105.4865 48-144.7053 49-143.4571 50-117.9180
51-146.1534 52-103.9453 53-133.2536 54-130.5686 55-130.5728
56-127.6227 57-137.1041 58-137.1669 59-129.7463 60-134.0143
61-142.5515 62-127.4096 63-134.7605 64-118.6085 65-119.6318
66-129.4209 67-117.9191 68-141.2404 69-131.3128 70-122.3760
71-138.4201 72-106.2327 73-108.0628 74-125.5412 75-130.5176
76-141.8561 77-131.0225 78-126.9859 79-143.9214 80-119.5956
81-130.0298 82-115.2057 83-130.5583 84-136.4984 85-116.3650
86-141.3832 87-130.2473 88-127.9166 89-121.8417 90-124.5722
91-136.6829 92-144.5526 93-123.8474 94-139.2913 95-145.0009
96-134.2884 97-134.8421 98-140.7307 99-137.2788 100-147.4679
101-142.0596 102-139.4295 103-143.9170 104-141.8365 105-122.4175
106-137.3702 107-143.7159 108-131.4429 109-132.7624 110-137.2408
111-136.3746 112-136.0817 113-141.3392 114-146.4189 115-137.7303
116-128.8743 117-128.8205 118-130.3339 119-122.2186 120-134.4783
121-138.3635 122-144.0018 123-138.7599 124-127.0898 125-116.6283
126-121.8376 127-135.4493 128-130.6465 129-130.6221 130-123.5447
131-129.1880 132-124.6176 133-130.4699 134-122.4791 135-124.1561
136-139.7134 137-122.9690 138-126.6950 139-143.4877 140-130.5119
141-130.7724 142-134.8506 143-137.8202 144-142.8308 145-138.4783
146-130.8493 147-137.5902 148-138.5570 149-126.2344 150-136.5626
151-129.8781 152-144.4401 153-135.5721 154-132.8995 155-146.3628
156-139.3135 157-128.2519 158-148.1230 159-150.6162 160-134.8430
161-121.1662 162-132.6887 163-124.2708 164-136.1922 165-124.8085
166-132.8509 167-135.1601 168-145.2837 169-121.1634 170-133.1628
171-140.6590 172-136.9702 173-134.0692 174-131.2503 175-135.1069
176-139.4204 177-134.0566 178-130.7619 179-161.3190 180-142.3856
181-128.8675 182-137.8486 183-143.1788 184-144.5859 185-130.6635
186-132.4180 187-130.2275 188-147.6915 189-133.4712 190-151.0136
191-142.8570 192-135.8195 193-126.2981 194-143.0309 195-105.6809
196-149.8741 197-142.9679 198-138.5652 199-145.4304 200-126.8341
201-104.9786 202-144.2200 203-141.3604 204-148.8066 205-143.5460
206-120.6813 207-149.1629 208-131.8442 209-128.1921 210-101.7078
211-126.2288 212-159.2934 213-142.1169 214-127.2685 215-129.2499
216-131.0168 217-125.1087 218-137.1172 219-124.6407 220-134.8044
221-123.8213 222-113.0745 223-133.8041 224-126.4349 225-126.0649
226-125.0457 227-134.2875 228-117.3321 229-149.1484 230-103.6314
231-115.6633 232-142.3540
E-fermi : 0.5060 XC(G=0): -2.1158 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 -8606.1182 2.00000
16 -4080.6477 2.00000
17 -3384.1635 2.00000
18 -1947.0270 2.00000
19 -987.8360 2.00000
20 -737.9104 2.00000
21 -654.4572 2.00000
22 -444.9239 2.00000
23 -340.4849 2.00000
24 -289.1667 2.00000
25 -272.2661 2.00000
26 -252.8574 2.00000
27 -209.9410 2.00000
28 -189.4353 2.00000
29 -180.4350 2.00000
30 -160.8883 2.00000
31 -152.6485 2.00000
32 -143.2876 2.00000
33 -134.6787 2.00000
34 -132.7614 2.00000
35 -125.3856 2.00000
36 -115.8078 2.00000
37 -113.1170 2.00000
38 -107.5846 2.00000
39 -106.4600 2.00000
40 -100.9254 2.00000
41 -95.8421 2.00000
42 -94.6634 2.00000
43 -91.8767 2.00000
44 -86.5089 2.00000
45 -83.4773 2.00000
46 -82.6515 2.00000
47 -80.4709 2.00000
48 -78.6381 2.00000
49 -73.2429 2.00000
50 -70.5949 2.00000
51 -68.9528 2.00000
52 -66.3976 2.00000
53 -62.9679 2.00000
54 -61.8199 2.00000
55 -59.4594 2.00000
56 -58.5935 2.00000
57 -56.3912 2.00000
58 -54.5951 2.00000
59 -53.0355 2.00000
60 -51.7775 2.00000
61 -50.3816 2.00000
62 -47.7016 2.00000
63 -46.5787 2.00000
64 -45.1777 2.00000
65 -43.4125 2.00000
66 -40.8155 2.00000
67 -39.5017 2.00000
68 -38.1190 2.00000
69 -37.3767 2.00000
70 -35.6301 2.00000
71 -33.6416 2.00000
72 -32.3286 2.00000
73 -30.9544 2.00000
74 -30.0075 2.00000
75 -28.5038 2.00000
76 -28.0675 2.00000
77 -27.5839 2.00000
78 -26.1828 2.00000
79 -25.5436 2.00000
80 -24.1639 2.00000
81 -23.6648 2.00000
82 -22.8336 2.00000
83 -22.0280 2.00000
84 -20.9743 2.00000
85 -19.9789 2.00000
86 -19.7194 2.00000
87 -19.1910 2.00000
88 -18.9761 2.00000
89 -18.1203 2.00000
90 -17.9444 2.00000
91 -17.1704 2.00000
92 -17.0213 2.00000
93 -16.1208 2.00000
94 -15.4714 2.00000
95 -14.7134 2.00000
96 -13.9672 2.00000
97 -13.8335 2.00000
98 -13.4012 2.00000
99 -12.9313 2.00000
100 -12.4739 2.00000
101 -12.3489 2.00000
102 -11.8580 2.00000
103 -11.5046 2.00000
104 -11.0729 2.00000
105 -10.8210 2.00000
106 -10.3753 2.00000
107 -10.0586 2.00000
108 -9.8395 2.00000
109 -9.5089 2.00000
110 -9.2642 2.00000
111 -9.0893 2.00000
112 -8.6880 2.00000
113 -8.3750 2.00000
114 -8.2098 2.00000
115 -7.8192 2.00000
116 -7.7269 2.00000
117 -7.5755 2.00000
118 -7.3927 2.00000
119 -7.1556 2.00000
120 -7.0033 2.00000
121 -6.8380 2.00000
122 -6.6705 2.00000
123 -6.5431 2.00000
124 -6.4768 2.00000
125 -6.2737 2.00000
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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
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------------------------ 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 753.30789 753.30789 753.30789
Ewald 391172.32847************ 87249.41898 -1557.27458 4156.90691 -2255.91091
Hartree197663.96982-21649.63562 60376.13104 -1761.87219 -2347.96645 -869.90799
E(xc) -3895.99923 -3957.60041 -3949.15208 2.04709 2.45498 -3.66315
Local ************117890.82180************ 6543.58222 2303.64607 4239.86689
n-local************************************************************************
augment 1123.19814 1154.16899 1089.80220 13.32572 -40.60259 33.21292
Kinetic 8076.59822 11228.87540 10530.36503 -182.15808 -11.71045 215.20179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ******************************************************************************************
in kB ******************************************************************************************
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.830E+02 0.141E+03 0.276E+03 -.251E+02 -.167E+03 -.370E+03 0.669E+06 0.204E+07 0.490E+07 0.746E+02 0.343E+02 0.848E+02
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-----------------------------------------------------------------------------------------------
0.351E+04 0.320E+04 -.284E+03 0.341E-11 -.146E-10 -.500E-11 0.227E+09 -.510E+10 -.335E+09 -.362E+04 0.643E+03 0.142E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85065 10.52568 5.63201 -309656.567232**************6350462.677117
1.74576 10.71977 15.79276 4541824.472518****************************
0.30039 10.73102 15.83840 7812110.914836****************************
2.40350 10.54556 5.64416 312875.860824**************1100551.056218
0.28835 11.77502 5.77193 -315706.731004**************2824203.554467
2.41737 9.52348 15.66834 ****************************-768694.982594
3.84121 11.96864 15.65706 ******************************************
1.72756 9.30079 5.78094 2041640.859002**************6751468.341328
3.85264 9.50567 15.67433 ******************************************
1.74732 11.76876 5.80942 9886004.723923**************7776729.561821
0.25345 9.30355 5.81752 ****************************3326094.070275
2.41243 11.95392 15.63952 -969587.5090127716738.848037**************
3.83801 12.92474 6.08192 **************5187663.794043**************
1.74138 8.34110 15.24787 6677927.081575****************************
0.31447 13.06836 15.18505 ******************************************
2.39461 8.12782 6.22188 ******************************************
0.28729 8.35160 15.24453 ******************************************
2.41613 12.95324 6.14510 **************6126886.2782425366019.088957
3.84743 8.13979 6.19658 ****************************3544052.747230
1.74441 13.09850 15.18997 ******************************************
0.29339 13.98637 6.78902 -958310.699543**************2143163.908160
2.41842 7.30391 14.55828 ******************************************
3.81513 14.11043 14.53452 ****************************-637583.841162
1.71193 7.12853 6.93875 7896618.886799****************************
3.86793 7.26375 14.55731 ******************************************
1.74202 14.03751 6.77323 3174256.334638**************5327402.591150
0.28159 7.12975 6.94637 ******************************************
2.38525 14.11148 14.46898 9670450.777828****************************
3.83650 14.77804 7.65810 2532251.445937**************8309941.479635
1.74514 6.44854 13.68239 ******************************************
0.31831 14.93738 13.54224 2366867.920927****************************
2.40160 6.31794 7.86189 ******************************************
0.30531 6.44910 13.67880 2590779.444335**************-656496.742500
2.43714 14.89006 7.65642 ****************************7780682.137142
3.83735 6.32207 7.86378 ****************************-862647.241245
1.74514 15.00959 13.52962 ******************************************
0.32731 15.43271 8.78995 7083506.251329**************8748672.610257
2.45973 5.82190 12.60288 ****************************2934068.544746
3.88866 15.76993 12.59822 ******************************************
1.72454 5.74470 8.94547 ******************************************
3.88959 5.83315 12.58088 3701902.261126**************3577885.263493
1.75434 15.55768 8.73518 ******************************************
0.30428 5.74531 8.93455 -43260.831758****************************
2.41612 15.66314 12.46675 6884951.3629535719314.435626**************
3.88190 15.56004 10.02646 -843088.666894****************************
1.75989 5.48501 11.40837 2333377.177418************** 520590.888735
0.31927 15.78979 11.26307 -132613.273460****************************
2.43319 5.45950 10.15422 1138851.587749**************2838638.371126
0.31604 5.47905 11.40858 ****************************1130402.087912
2.44926 15.99039 9.94941 2687976.348393****************************
3.85858 5.45679 10.18695 ****************************1993215.615948
1.73650 15.91631 11.25241 ****************************2493024.960767
8.06944 10.51910 5.59022 ****************************3579753.195590
5.96614 10.69260 15.83735 **************2840893.668558**************
4.53081 10.75494 15.82285 9739690.412800****************************
6.65720 10.55309 5.57733 -206233.971925**************1887906.368357
4.54504 11.76402 5.71866 ****************************5150893.635794
6.69106 9.49371 15.71177 ******************************************
8.11844 11.96179 15.78595 ******************************************
5.97035 9.31277 5.75676 -634146.169711**************4450330.668141
8.11221 9.48952 15.71478 164975.315940**************1821379.506289
5.95148 11.76024 5.62656 ****************************2831435.977225
4.54436 9.29811 5.75023 ****************************2170851.359057
6.67604 11.89516 15.75605 561490.974025****************************
8.07990 12.95942 5.80323 ******************************************
6.00673 8.32443 15.28279 ******************************************
4.53365 13.07603 15.19790 **************************** 859258.223676
6.68911 8.15982 6.19784 ******************************************
4.56441 8.31848 15.27862 ******************************************
6.65258 12.95982 5.88600 5478617.066027****************************
8.09577 8.14759 6.21322 1044849.739034****************************
5.96573 13.07634 15.41106 1862368.187832****************************
4.52206 14.00350 6.69431 3635199.482183**************6079012.056455
6.69534 7.28532 14.57895 154168.366239****************************
8.12080 14.14504 14.82431 ******************************************
5.97451 7.14914 6.90392 ******************************************
8.11709 7.27646 14.57474 **************9416226.114817**************
5.94479 13.94161 6.62717 ******************************************
4.53910 7.12692 6.92772 2022166.449334************** 365610.034204
6.68054 14.10401 14.80607 ****************************6013596.007748
8.14397 14.59191 7.66905 1124798.102344**************-806702.796950
5.98470 6.45374 13.66001 2711132.681805****************************
4.52051 14.96595 13.71434 ******************************************
6.67893 6.31531 7.84974 4122651.009209**************4192984.661145
4.57297 6.43203 13.62724 ****************************3469460.863001
6.70370 14.63625 7.59858 ****************************1508307.867330
8.11734 6.32229 7.85061 ******************************************
6.01664 14.92082 13.75281 ******************************************
4.54261 15.25662 8.78461 ****************************-889449.171224
6.68357 5.84500 12.59216 1781174.897936**************1446883.606671
8.08886 15.25626 12.52993 ****************************8252007.432628
5.97866 5.73409 8.97282 3388965.814617****************************
8.09817 5.83940 12.59414 374983.809267**************6572109.421309
5.99969 15.22888 8.73890 ******************************************
4.54008 5.73912 8.97815 -644020.634924**************2490472.512864
6.72073 15.09524 12.50909 ******************************************
8.11856 15.34548 10.08944 ******************************************
5.98523 5.49738 11.42744 2196458.343264**************2628278.270162
4.64748 15.80785 11.30418 ******************************************
6.67613 5.45078 10.19530 ****************************1821212.853052
4.57459 5.49175 11.40580 **************************** 460545.516493
6.68227 15.37112 10.02190 ******************************************
8.09691 5.45564 10.17973 1751613.464169**************4883525.185008
6.02872 15.46276 11.34357 ******************************************
12.35247 10.53328 5.58761 ******************************************
10.22358 10.70745 15.91829 -354981.735564**************-215684.955111
8.80130 10.71994 15.88036 ******************************************
10.92529 10.53649 5.58528 ******************************************
8.80379 11.75465 5.56541 ****************************7423447.012262
10.93832 9.48893 15.70294 ******************************************
12.35098 11.91892 15.78566 -223788.801133**************-527569.076872
10.20608 9.30904 5.80281 ******************************************
12.35922 9.48406 15.70681 ******************************************
10.23268 11.76599 5.55441 ****************************9543534.053791
8.78758 9.31541 5.78600 3949658.529247**************9666818.826554
10.92875 11.90401 15.83091 1106619.139119****************************
12.37187 12.94869 6.03720 5456140.104291**************8586836.622110
10.24108 8.34112 15.27705 1386726.201105****************************
8.81969 13.09563 15.42352 ******************************************
10.92498 8.15538 6.23565 ******************************************
8.81691 8.31895 15.28061 6447376.265425****************************
10.95653 12.92391 5.93923 ******************************************
12.34706 8.12707 6.26350 ******************************************
10.22752 13.05264 15.43244 **************************** 130538.770217
8.82508 13.90925 6.57570 ****************************1485993.144314
10.93782 7.29725 14.59072 ******************************************
12.34250 14.04290 14.66619 ****************************1275615.388631
10.21728 7.12114 6.93694 ******************************************
12.37507 7.28390 14.57134 581561.1830749580915.513719**************
10.25001 13.89929 6.61572 2979393.100695**************2799238.259106
8.80634 7.14572 6.91744 ******************************************
10.96690 13.97218 14.69001 ******************************************
12.34858 14.73829 7.62955 -299453.215026****************************
10.22864 6.44742 13.67235 ******************************************
8.77042 14.75580 13.64872 ******************************************
10.92050 6.31977 7.85543 -114119.082449****************************
8.81088 6.44658 13.65618 1673697.831844****************************
10.95863 14.62735 7.61940 ****************************1122018.612498
12.34955 6.30847 7.86875 ******************************************
10.28917 14.82286 13.78437 ******************************************
8.83329 14.90147 8.90047 1399425.413817**************6210708.316890
10.93161 5.83373 12.60797 ******************************************
12.35655 15.39036 12.59217 3462733.771417**************2092739.411422
10.23522 5.74153 8.95740 ****************************1972953.009181
12.36285 5.82314 12.59729 745281.123116****************************
10.26601 14.86885 8.86272 ******************************************
8.80426 5.73750 8.96844 ****************************3885554.003471
10.91971 15.26003 12.52395 ****************************3734734.395695
12.27958 15.36618 10.05302 ******************************************
10.23467 5.48358 11.40260 ****************************3392088.196961
8.81860 15.70904 11.31770 ******************************************
10.92480 5.45392 10.16056 ****************************1392954.334176
8.80102 5.49449 11.40974 ****************************2442498.816422
10.95928 15.23401 10.03894 **************8643537.112428**************
12.34679 5.45143 10.16900 -638923.016837**************4182877.872872
10.26909 15.42105 11.27675 ******************************************
16.62312 10.54257 5.66694 ****************************3151073.539945
14.50477 10.68649 15.86465 ******************************************
13.06670 10.67404 15.85789 5506818.220053****************************
15.17060 10.53044 5.63471 ****************************3507514.388981
13.06925 11.76666 5.68185 ******************************************
15.19329 9.47772 15.69061 6046748.234494**************-968827.163156
16.64136 11.93029 15.66075 ******************************************
14.49020 9.30315 5.83639 -156959.758308**************9444250.545218
16.63555 9.48727 15.68341 ******************************************
14.48719 11.78116 5.66154 ****************************5789603.298445
13.05216 9.30344 5.79795 ******************************************
15.21169 11.92165 15.68007 ******************************************
16.60757 12.96336 6.11320 -381051.408562**************2568498.156972
14.51040 8.33038 15.25159 **************8246924.964626**************
13.07815 13.03814 15.33031 ****************************2086229.815199
15.16223 8.16289 6.26380 602387.884603**************4010624.151726
13.06022 8.33049 15.26581 7081878.771298****************************
15.16056 12.92631 6.11144 ****************************1978798.660858
16.59754 8.13084 6.26416 381766.325990**************5027455.998047
14.48543 13.06706 15.23636 ******************************************
13.05180 13.92954 6.74902 1665721.968244**************6347778.641414
15.17330 7.30639 14.56984 ******************************************
16.63280 14.07136 14.45712 ******************************************
14.47563 7.12645 6.95694 ****************************8154681.191715
16.62337 7.30731 14.56899 ******************************************
14.44647 13.91281 6.82956 -605674.600858**************7915765.621928
13.05952 7.14578 6.94665 ******************************************
15.21400 14.07119 14.51715 ******************************************
16.58795 14.78935 7.73540 ****************************1444307.910782
14.49457 6.44761 13.67655 ******************************************
13.04961 14.94000 13.73752 ******************************************
15.18158 6.31731 7.84341 3770913.262733**************1449957.909198
13.06872 6.44679 13.67552 ******************************************
15.13885 14.79639 7.70248 5654233.827214****************************
16.59852 6.31130 7.85646 451227.394309**************-386359.614892
14.47123 14.95457 13.66275 ******************************************
12.93623 15.58612 8.69829 ******************************************
15.18203 5.83240 12.62023 ****************************6200433.688802
16.59084 15.48944 12.45957 ****************************-734251.831153
14.46969 5.73083 8.94578 ****************************1725461.687169
16.61151 5.82505 12.61782 ****************************5530143.461266
14.42445 15.39956 8.76633 ****************************4014972.559496
13.04048 5.73267 8.96048 116533.757004************** 765213.070122
15.16816 15.40228 12.48319 **************6134171.436587-316778.181011
16.61142 15.67872 10.01508 3244461.654644****************************
14.47342 5.47927 11.41749 **************************** -349.061889
13.00350 15.94518 11.32327 ****************************5566401.063156
15.17494 5.44572 10.16390 ****************************4098362.990983
13.04498 5.48688 11.41117 -343227.834375**************3654972.739529
15.15539 15.66411 10.01951 ******************************************
16.60575 5.45121 10.14531 ****************************2215000.919385
14.48744 15.57838 11.28768 ******************************************
7.78176 18.68949 9.30605 ******************************************
9.65123 19.12584 10.61628 ******************************************
8.42900 16.83073 11.20870 ******************************************
4.04041 17.56158 15.73966 18642.980225**************6229504.200691
9.07550 18.29688 13.55583 ******************************************
6.59800 17.61764 13.15164 4957416.305155****************************
3.16161 17.01220 9.64251 ******************************************
5.12037 18.69870 9.56922 -328653.082635****************************
4.73552 18.95488 11.83462 ****************************6579851.155874
5.58452 16.78116 11.19695 ******************************************
4.08093 16.73093 13.58179 ******************************************
10.83130 16.60977 12.74154 ******************************************
10.93604 17.34541 9.97577 ****************************8711631.081059
2.55565 18.12155 11.63306 ******************************************
9.30813 16.75255 8.54020 206120.233548****************************
6.59535 16.71990 8.95384 ******************************************
10.95436 18.11435 7.43102 ******************************************
13.28810 16.79667 7.78032 ******************************************
6.30378 16.29745 15.33699 ******************************************
12.89408 17.09687 11.54457 ******************************************
10.81414 17.55058 15.21341 ******************************************
13.04750 16.82595 14.38424 8219400.813496****************************
9.07614 15.31902 14.35719 ******************************************
14.15039 18.14571 9.61942 ****************************9456618.364894
-----------------------------------------------------------------------------------
total drift: ******************************************
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = ******************** eV
energy without entropy=******************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.5 %
volume of typ 2: 1.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.296 0.122 0.022 1.440
2 0.536 0.047 0.011 0.594
3 0.667 0.257 0.030 0.954
4 1.459 0.224 0.028 1.711
5 0.422 0.063 0.012 0.496
6 0.400 0.076 0.009 0.485
7 0.315 0.091 0.008 0.413
8 0.864 0.095 0.015 0.973
9 0.497 0.104 0.010 0.610
10 2.179 0.164 0.038 2.381
11 0.713 0.063 0.012 0.788
12 0.370 0.110 0.009 0.489
13 0.585 0.179 0.017 0.780
14 0.404 0.081 0.008 0.493
15 5.402 0.720 0.103 6.226
16 1.163 0.105 0.015 1.283
17 0.470 0.102 0.010 0.582
18 1.584 0.295 0.034 1.913
19 0.472 0.087 0.009 0.567
20 0.760 0.180 0.025 0.965
21 0.228 0.060 0.008 0.295
22 0.697 0.097 0.011 0.805
23 0.244 0.077 0.008 0.329
24 2.289 0.120 0.021 2.429
25 0.461 0.103 0.010 0.574
26 0.421 0.122 0.013 0.556
27 2.128 0.120 0.021 2.269
28 0.653 0.166 0.018 0.837
29 0.267 0.084 0.009 0.360
30 0.914 0.057 0.012 0.984
31 2.224 0.509 0.052 2.785
32 2.094 0.137 0.017 2.249
33 0.927 0.071 0.013 1.011
34 0.362 0.063 0.009 0.433
35 1.176 0.125 0.013 1.313
36 1.299 0.333 0.027 1.659
37 0.161 0.048 0.005 0.214
38 0.311 0.071 0.006 0.389
39 0.958 0.417 0.062 1.437
40 0.715 0.103 0.009 0.827
41 0.455 0.086 0.008 0.550
42 0.238 0.058 0.007 0.303
43 0.619 0.088 0.008 0.714
44 0.416 0.126 0.012 0.554
45 0.524 0.200 0.021 0.745
46 0.279 0.037 0.003 0.319
47 0.074 0.065 0.003 0.143
48 0.582 0.050 0.005 0.638
49 0.156 0.030 0.002 0.189
50 0.661 0.446 0.088 1.194
51 1.102 0.055 0.008 1.166
52 0.177 0.032 0.005 0.214
53 0.595 0.083 0.011 0.690
54 0.663 0.207 0.022 0.892
55 0.437 0.087 0.010 0.534
56 0.352 0.048 0.008 0.409
57 0.703 0.160 0.016 0.879
58 2.943 0.237 0.050 3.230
59 0.329 0.116 0.011 0.456
60 0.351 0.075 0.007 0.433
61 2.475 0.249 0.047 2.771
62 0.318 0.110 0.010 0.438
63 0.536 0.089 0.012 0.636
64 0.158 0.088 0.007 0.254
65 0.384 0.095 0.009 0.488
66 2.345 0.250 0.043 2.638
67 0.239 0.067 0.006 0.313
68 0.667 0.079 0.011 0.757
69 0.781 0.144 0.015 0.940
70 0.762 0.199 0.020 0.981
71 0.977 0.148 0.019 1.144
72 0.214 0.049 0.005 0.268
73 0.266 0.135 0.012 0.412
74 1.372 0.224 0.027 1.623
75 0.659 0.292 0.044 0.995
76 0.823 0.095 0.011 0.930
77 2.101 0.279 0.034 2.414
78 1.302 0.335 0.028 1.665
79 0.462 0.124 0.009 0.594
80 0.250 0.106 0.009 0.365
81 0.762 0.150 0.017 0.928
82 0.789 0.111 0.016 0.916
83 0.552 0.147 0.016 0.714
84 1.471 0.138 0.017 1.626
85 0.864 0.072 0.012 0.948
86 1.900 0.306 0.036 2.243
87 1.897 0.211 0.024 2.132
88 0.644 0.130 0.012 0.787
89 0.449 0.162 0.014 0.625
90 0.876 0.105 0.016 0.996
91 0.980 0.284 0.036 1.301
92 1.052 0.102 0.011 1.165
93 1.864 0.133 0.025 2.022
94 2.448 0.604 0.055 3.107
95 1.125 0.090 0.011 1.226
96 1.364 0.139 0.026 1.529
97 1.242 0.335 0.051 1.628
98 0.257 0.096 0.006 0.359
99 0.931 0.739 0.095 1.765
100 0.662 0.087 0.007 0.756
101 0.379 0.073 0.005 0.458
102 4.078 0.412 0.052 4.542
103 0.913 0.073 0.008 0.994
104 2.830 1.094 0.076 4.000
105 1.791 0.137 0.032 1.961
106 0.731 0.122 0.016 0.869
107 1.117 0.221 0.025 1.363
108 3.192 0.266 0.051 3.509
109 0.418 0.186 0.014 0.618
110 0.896 0.146 0.022 1.063
111 0.771 0.144 0.018 0.933
112 1.525 0.229 0.030 1.784
113 1.694 0.232 0.036 1.962
114 2.152 0.379 0.038 2.569
115 0.714 0.121 0.014 0.850
116 0.433 0.077 0.012 0.522
117 0.708 0.224 0.020 0.952
118 1.257 0.196 0.025 1.478
119 0.276 0.080 0.010 0.367
120 1.888 0.162 0.031 2.082
121 2.229 0.278 0.038 2.545
122 0.963 0.216 0.022 1.201
123 1.084 0.107 0.017 1.209
124 0.336 0.082 0.009 0.427
125 0.275 0.115 0.010 0.399
126 1.309 0.145 0.024 1.478
127 0.384 0.078 0.010 0.472
128 3.185 0.213 0.036 3.434
129 1.316 0.198 0.024 1.538
130 0.200 0.096 0.009 0.305
131 2.600 0.228 0.035 2.863
132 0.211 0.093 0.009 0.312
133 1.582 0.202 0.038 1.822
134 1.832 0.151 0.030 2.013
135 2.951 2.760 0.302 6.013
136 1.508 0.185 0.022 1.715
137 2.356 0.204 0.037 2.596
138 0.243 0.168 0.012 0.423
139 0.895 0.114 0.012 1.021
140 0.374 0.449 0.068 0.891
141 0.325 0.144 0.011 0.481
142 1.133 0.155 0.019 1.308
143 0.415 0.450 0.034 0.899
144 0.811 0.102 0.011 0.924
145 1.475 0.117 0.016 1.608
146 0.633 0.240 0.025 0.899
147 0.840 0.133 0.012 0.985
148 2.997 1.303 0.086 4.386
149 5.476 0.765 0.093 6.335
150 0.920 0.076 0.010 1.007
151 4.324 1.860 0.232 6.415
152 1.126 0.061 0.010 1.197
153 1.054 0.106 0.014 1.174
154 5.605 0.729 0.089 6.423
155 1.177 0.061 0.010 1.248
156 2.055 0.963 0.067 3.085
157 0.461 0.048 0.010 0.518
158 4.516 0.409 0.075 5.000
159 2.482 0.394 0.049 2.925
160 0.598 0.072 0.010 0.680
161 0.980 0.121 0.020 1.121
162 2.292 0.311 0.048 2.651
163 4.890 0.431 0.087 5.408
164 0.982 0.100 0.013 1.095
165 0.605 0.091 0.018 0.714
166 0.394 0.097 0.009 0.501
167 1.047 0.104 0.018 1.168
168 4.600 0.343 0.081 5.024
169 0.184 0.054 0.007 0.245
170 1.726 0.333 0.035 2.094
171 0.594 0.203 0.015 0.813
172 0.936 0.138 0.014 1.088
173 2.015 0.200 0.033 2.247
174 0.333 0.103 0.013 0.449
175 1.004 0.110 0.017 1.131
176 1.306 0.248 0.034 1.588
177 1.709 0.309 0.037 2.055
178 0.989 0.179 0.021 1.190
179 6.646 0.556 0.092 7.294
180 1.066 0.145 0.014 1.225
181 0.857 0.123 0.012 0.993
182 2.364 0.229 0.046 2.639
183 0.853 0.095 0.013 0.961
184 1.570 0.355 0.048 1.973
185 0.447 0.152 0.016 0.616
186 1.056 0.130 0.018 1.204
187 0.332 0.195 0.010 0.537
188 1.265 0.154 0.014 1.434
189 1.309 0.139 0.021 1.468
190 2.856 0.294 0.043 3.192
191 1.911 0.113 0.017 2.041
192 0.677 0.123 0.016 0.816
193 2.788 0.398 0.039 3.225
194 0.785 0.078 0.010 0.874
195 0.163 0.093 0.010 0.267
196 0.693 0.073 0.007 0.773
197 0.356 0.074 0.007 0.437
198 1.751 0.359 0.039 2.149
199 0.956 0.060 0.008 1.024
200 0.526 0.094 0.014 0.635
201 0.113 0.057 0.004 0.174
202 0.797 0.058 0.008 0.863
203 5.330 2.995 0.340 8.665
204 0.505 0.049 0.005 0.559
205 1.206 0.089 0.013 1.308
206 0.681 0.164 0.017 0.862
207 0.233 0.045 0.003 0.281
208 0.846 0.185 0.026 1.057
209 0.013 12.872 0.123 13.008
210 0.018 7.405 0.127 7.549
211 0.214 19.907 1.008 21.130
212 0.008 2.499 0.062 2.569
213 0.033 5.741 0.053 5.827
214 0.020 10.212 0.062 10.294
215 0.048 11.428 0.277 11.754
216 0.014 6.250 0.065 6.329
217 0.011 6.053 0.067 6.131
218 0.194 13.559 0.796 14.548
219 0.063 11.223 0.285 11.571
220 0.178 16.822 0.895 17.895
221 0.054 10.602 0.136 10.793
222 0.018 5.820 0.046 5.883
223 0.027 8.953 0.101 9.081
224 0.114 15.484 0.602 16.199
225 0.007 2.904 0.034 2.946
226 0.054 7.128 0.258 7.440
227 0.088 4.725 0.130 4.943
228 0.227 26.461 1.489 28.177
229 0.018 1.404 0.086 1.507
230 0.017 8.426 0.050 8.493
231 0.146 20.804 1.142 22.093
232 0.017 6.124 0.042 6.182
--------------------------------------------------
tot 251.10 288.44 13.52 553.06
total amount of memory used by VASP MPI-rank0 3414474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 29282. kBytes
fftplans : 373760. kBytes
grid : 668304. kBytes
one-center: 3608. kBytes
wavefun : 2309520. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 935.466
User time (sec): 921.700
System time (sec): 13.766
Elapsed time (sec): 935.632
Maximum memory used (kb): 5153456.
Average memory used (kb): N/A
Minor page faults: 452616
Major page faults: 0
Voluntary context switches: 9429