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 2023.09.08 01:13:15
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
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 = 1.11 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ge_d 03Jul2007
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= 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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Al 04Jan2001
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 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.353 0.013 0.329- 149 2.17 40 2.38 4 2.38
2 0.040 0.951 0.329- 215 1.27 66 2.20 4 2.38 24 2.38
3 0.915 0.826 0.246- 68 1.37 24 2.36 7 2.36 63 2.38 31 2.38
4 0.197 0.982 0.287- 66 1.59 29 2.36 12 2.36 2 2.38 1 2.38
5 0.665 0.576 0.246- 114 1.43 25 2.36 10 2.36 64 2.38 8 2.38 121 2.41
6 0.978 0.638 0.246- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.732 0.287- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.607 0.204- 114 1.60 6 2.38 5 2.38
9 0.728 0.388 0.246- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.482 0.287- 5 2.36 9 2.36 33 2.38 34 2.38 114 2.50
11 0.290 0.201 0.329- 178 1.03 38 2.38 28 2.38 105 2.65
12 0.165 0.076 0.246- 89 1.67 105 1.98 4 2.36 28 2.36 23 2.38 14 2.38
13 0.478 0.138 0.246- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.107 0.204- 12 2.38 13 2.38
15 0.853 0.013 0.246- 217 1.12 62 2.36 24 2.36 23 2.38 42 2.38
16 0.384 0.920 0.204- 138 1.64 116 2.30 29 2.38 39 2.38
17 0.603 0.763 0.246- 95 1.34 76 2.02 25 2.36 46 2.36 48 2.38 63 2.38 121 2.49
18 0.009 0.545 0.287- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.607 0.287- 122 2.33 52 2.36 44 2.36 47 2.38 49 2.38
20 0.103 0.263 0.246- 127 2.14 105 2.19 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.357 0.287- 141 1.84 51 2.36 20 2.36 55 2.38 53 2.38
22 0.947 0.232 0.204- 127 1.36 57 2.38 20 2.38
23 0.009 0.045 0.204- 89 1.64 15 2.38 12 2.38
24 0.884 0.920 0.287- 145 1.68 15 2.36 3 2.36 41 2.38 2 2.38
25 0.634 0.670 0.287- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.384 0.420 0.287- 165 0.13 130 2.05 35 2.36 52 2.36 34 2.38 53 2.38
27 0.259 0.295 0.204- 130 1.78 35 2.38 20 2.38
28 0.134 0.170 0.287- 105 0.61 20 2.36 12 2.36 59 2.38 11 2.38
29 0.228 0.888 0.246- 150 1.70 66 1.86 138 1.96 45 2.36 4 2.36 16 2.38 31 2.38
30 0.103 0.763 0.329- 7 2.38 45 2.38
31 0.072 0.857 0.204- 68 1.13 29 2.38 3 2.38
32 0.790 0.701 0.329- 7 2.38 25 2.38
33 0.853 0.513 0.329- 132 1.91 18 2.38 10 2.38
34 0.540 0.451 0.329- 10 2.38 26 2.38
35 0.415 0.326 0.246- 130 1.51 38 2.36 26 2.36 27 2.38 37 2.38
36 0.603 0.263 0.329- 38 2.38 58 2.38
37 0.572 0.357 0.204- 9 2.38 35 2.38
38 0.447 0.232 0.287- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.540 0.951 0.246- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.509 0.045 0.287- 13 2.36 39 2.36 1 2.38 60 2.38 124 2.59
41 0.728 0.888 0.329- 175 1.24 145 1.37 24 2.38 46 2.38 124 2.55 120 2.77
42 0.697 0.982 0.204- 217 1.74 39 2.38 15 2.38
43 0.415 0.826 0.329- 201 1.70 46 2.38 45 2.38 122 2.82 120 2.84
44 0.290 0.701 0.246- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.259 0.795 0.287- 163 0.89 150 1.55 29 2.36 44 2.36 43 2.38 30 2.38
46 0.572 0.857 0.287- 175 1.71 39 2.36 17 2.36 43 2.38 41 2.38 124 2.83
47 0.478 0.638 0.329- 122 1.29 96 2.33 19 2.38 25 2.38
48 0.447 0.732 0.204- 76 1.21 116 1.84 108 2.30 44 2.38 17 2.38 121 2.58
49 0.165 0.576 0.329- 142 1.69 143 2.25 18 2.38 19 2.38
50 0.134 0.670 0.204- 69 2.30 44 2.38 6 2.38
51 0.040 0.451 0.246- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.513 0.246- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.228 0.388 0.329- 141 1.52 26 2.38 21 2.38
54 0.197 0.482 0.204- 51 2.38 52 2.38
55 0.915 0.326 0.329- 112 2.18 132 2.33 21 2.38 58 2.38
56 0.884 0.420 0.204- 93 1.49 51 2.38 9 2.38
57 0.790 0.201 0.246- 58 2.36 62 2.36 61 2.38 22 2.38 112 2.39
58 0.759 0.295 0.287- 112 2.17 57 2.36 9 2.36 36 2.38 55 2.38
59 0.978 0.138 0.329- 139 1.54 62 2.38 28 2.38 112 2.48 105 2.86
60 0.665 0.076 0.329- 124 2.13 62 2.38 40 2.38 102 2.81
61 0.634 0.170 0.204- 164 0.84 73 2.04 13 2.38 57 2.38
62 0.822 0.107 0.287- 112 2.33 57 2.36 15 2.36 60 2.38 59 2.38
63 0.759 0.795 0.204- 95 1.31 17 2.38 3 2.38 108 2.77
64 0.509 0.545 0.204- 121 2.36 52 2.38 5 2.38
65 0.177 0.708 0.474- 103 1.85
66 0.111 0.918 0.273- 4 1.59 29 1.86 2 2.20
67 0.952 0.551 0.451-
68 0.020 0.841 0.232- 31 1.13 3 1.37
69 0.037 0.634 0.146- 50 2.30
70 0.024 0.388 0.646-
71 0.191 0.336 0.952-
72 0.153 0.978 0.534-
73 0.520 0.198 0.166- 61 2.04
74 0.494 0.483 0.126-
75 0.855 0.947 0.636-
76 0.515 0.695 0.208- 48 1.21 121 1.40 108 1.59 17 2.02
77 0.849 0.616 0.928-
78 0.489 0.843 0.071- 148 1.79
79 0.212 0.856 0.461- 119 0.67 147 0.76
80 0.809 0.084 0.650- 136 0.62 140 1.27
81 0.413 0.682 0.484-
82 0.924 0.038 0.634- 140 1.63
83 0.114 0.572 0.014-
84 0.579 0.210 0.613-
85 0.636 0.561 0.817- 107 0.98
86 0.881 0.070 0.801- 118 1.36
87 0.967 0.049 0.563-
88 0.735 0.256 0.032- 207 0.55
89 0.060 0.011 0.244- 23 1.64 12 1.67
90 0.533 0.390 0.991- 109 2.28
91 0.264 0.772 0.998-
92 0.214 0.181 0.135-
93 0.890 0.466 0.167- 56 1.49
94 0.923 0.092 0.858- 144 1.67 118 2.10
95 0.668 0.756 0.214- 63 1.31 17 1.34 121 1.96 108 1.97
96 0.491 0.571 0.387- 47 2.33
97 0.517 0.608 0.580-
98 0.573 0.998 0.697-
99 0.641 0.320 0.443- 104 1.95
100 0.109 0.875 0.833-
101 0.709 0.096 0.413- 102 2.09
102 0.622 0.997 0.401- 124 2.02 101 2.09 60 2.81
103 0.210 0.653 0.517- 65 1.85
104 0.760 0.383 0.468- 99 1.95
105 0.147 0.167 0.270- 28 0.61 12 1.98 20 2.19 11 2.65 59 2.86
106 0.781 0.671 0.061- 182 1.03
107 0.568 0.543 0.831- 85 0.98 211 1.43
108 0.592 0.703 0.168- 121 1.38 76 1.59 95 1.97 48 2.30 117 2.63 63 2.77
109 0.527 0.463 0.045- 180 1.77 90 2.28
110 0.213 0.680 0.941-
111 0.969 0.868 0.557- 187 1.48
112 0.846 0.219 0.315- 58 2.17 55 2.18 62 2.33 57 2.39 59 2.48
113 0.572 0.480 0.939- 220 1.39
114 0.737 0.543 0.221- 5 1.43 8 1.60 10 2.50
115 0.564 0.535 0.724- 218 0.96
116 0.400 0.810 0.182- 48 1.84 16 2.30
117 0.542 0.608 0.112- 181 1.55 108 2.63
118 0.919 0.013 0.815- 86 1.36 94 2.10
119 0.257 0.844 0.468- 79 0.67 147 1.39
120 0.581 0.838 0.390- 41 2.77 43 2.84
121 0.603 0.660 0.201- 108 1.38 76 1.40 95 1.96 64 2.36 5 2.41 17 2.49 48 2.58
122 0.412 0.681 0.337- 47 1.29 19 2.33 43 2.82
123 0.987 0.522 0.854-
124 0.593 0.972 0.342- 175 1.58 102 2.02 60 2.13 41 2.55 40 2.59 46 2.83
125 0.147 0.094 0.951-
126 0.917 0.976 0.924-
127 0.008 0.182 0.211- 22 1.36 20 2.14
128 0.656 0.954 0.488-
129 0.590 0.672 0.393-
130 0.311 0.356 0.242- 35 1.51 27 1.78 26 2.05
131 0.232 0.102 0.640-
132 0.901 0.436 0.303- 33 1.91 55 2.33
133 0.319 0.521 0.126-
134 0.044 0.406 0.543-
135 0.198 0.490 0.620-
136 0.830 0.116 0.650- 80 0.62 140 1.14
137 0.677 0.289 0.548-
138 0.327 0.974 0.232- 193 0.66 16 1.64 29 1.96
139 0.898 0.118 0.365- 59 1.54
140 0.901 0.097 0.667- 136 1.14 80 1.27 82 1.63
141 0.158 0.435 0.308- 53 1.52 21 1.84
142 0.237 0.534 0.362- 49 1.69
143 0.033 0.553 0.376- 49 2.25
144 0.891 0.154 0.828- 94 1.67
145 0.771 0.945 0.307- 41 1.37 24 1.68
146 0.593 0.528 0.650-
147 0.171 0.859 0.444- 79 0.76 119 1.39
148 0.467 0.893 0.115- 78 1.79
149 0.385 0.073 0.385- 1 2.17
150 0.158 0.829 0.278- 45 1.55 29 1.70
151 0.177 0.848 0.879-
152 0.711 0.529 0.538-
153 0.205 0.510 0.929-
154 0.650 0.299 0.087-
155 0.150 0.038 0.172-
156 0.084 0.824 0.998-
157 0.617 0.736 0.764-
158 0.278 0.897 0.313-
159 0.930 0.641 0.427-
160 0.486 0.798 0.024-
161 0.615 0.027 0.862-
162 0.308 0.422 0.009-
163 0.199 0.777 0.274- 45 0.89
164 0.692 0.189 0.194- 61 0.84
165 0.385 0.427 0.287- 26 0.13
166 0.602 0.651 0.614-
167 0.654 0.236 0.493-
168 0.378 0.072 0.628-
169 0.643 0.136 0.522- 170 0.34
170 0.668 0.146 0.522- 169 0.34
171 0.719 0.345 0.105-
172 0.261 0.844 0.954-
173 0.909 0.591 0.968-
174 0.999 0.148 0.558-
175 0.650 0.917 0.318- 41 1.24 124 1.58 46 1.71
176 0.830 0.785 0.430-
177 0.574 0.798 0.784- 186 0.48
178 0.314 0.156 0.318- 11 1.03
179 0.464 0.855 0.907-
180 0.397 0.487 0.052- 109 1.77
181 0.589 0.683 0.097- 117 1.55
182 0.795 0.721 0.071- 106 1.03
183 0.903 0.123 0.611-
184 0.766 0.620 0.389-
185 0.340 0.429 0.504-
186 0.536 0.789 0.784- 177 0.48
187 0.908 0.833 0.592- 111 1.48
188 0.836 0.274 0.168-
189 0.332 0.949 0.102-
190 0.413 0.568 0.743-
191 0.150 0.428 0.979-
192 0.196 0.229 0.636-
193 0.316 0.996 0.218- 138 0.66
194 0.744 0.605 0.899-
195 0.998 0.615 0.384-
196 0.936 0.448 0.744-
197 0.022 0.096 0.015-
198 0.793 0.196 0.412-
199 0.426 0.181 0.560-
200 0.422 0.424 0.489-
201 0.387 0.891 0.360- 43 1.70
202 0.730 0.294 0.820-
203 0.850 0.253 0.980-
204 0.009 0.628 0.586-
205 0.801 0.751 0.016-
206 0.345 0.819 0.662-
207 0.709 0.263 0.045- 88 0.55
208 0.427 0.093 0.701-
209 0.684 0.929 0.849-
210 0.126 0.437 0.603-
211 0.505 0.503 0.862- 107 1.43
212 0.660 0.519 0.361-
213 0.102 0.258 0.375-
214 0.116 0.864 0.882-
215 0.072 0.946 0.366- 2 1.27
216 0.474 0.046 0.435-
217 0.777 0.974 0.246- 15 1.12 42 1.74
218 0.641 0.539 0.730- 115 0.96
219 0.102 0.055 0.802-
220 0.656 0.447 0.954- 113 1.39
221 0.282 0.802 0.798-
222 0.587 0.454 0.605-
223 0.870 0.218 0.829-
-----------------------------------------------------------------------------
| |
| 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 monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained 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 : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.352822940 0.013421420 0.329254510
0.040322940 0.950921420 0.329254510
0.915322940 0.825921420 0.245707590
0.196572940 0.982171420 0.287481050
0.665322940 0.575921420 0.245707590
0.977822940 0.638421420 0.245707590
0.946572940 0.732171420 0.287481050
0.821572940 0.607171420 0.203934130
0.727822940 0.388421420 0.245707590
0.696572940 0.482171420 0.287481050
0.290322940 0.200921420 0.329254510
0.165322940 0.075921420 0.245707590
0.477822940 0.138421420 0.245707590
0.321572940 0.107171420 0.203934130
0.852822940 0.013421420 0.245707590
0.384072940 0.919671420 0.203934130
0.602822940 0.763421420 0.245707590
0.009072940 0.544671420 0.287481050
0.321572940 0.607171420 0.287481050
0.102822940 0.263421420 0.245707590
0.071572940 0.357171420 0.287481050
0.946572940 0.232171420 0.203934130
0.009072940 0.044671420 0.203934130
0.884072940 0.919671420 0.287481050
0.634072940 0.669671420 0.287481050
0.384072940 0.419671420 0.287481050
0.259072940 0.294671420 0.203934130
0.134072940 0.169671420 0.287481050
0.227822940 0.888421420 0.245707590
0.102822940 0.763421420 0.329254510
0.071572940 0.857171420 0.203934130
0.790322940 0.700921420 0.329254510
0.852822940 0.513421420 0.329254510
0.540322940 0.450921420 0.329254510
0.415322940 0.325921420 0.245707590
0.602822940 0.263421420 0.329254510
0.571572940 0.357171420 0.203934130
0.446572940 0.232171420 0.287481050
0.540322940 0.950921420 0.245707590
0.509072940 0.044671420 0.287481050
0.727822940 0.888421420 0.329254510
0.696572940 0.982171420 0.203934130
0.415322940 0.825921420 0.329254510
0.290322940 0.700921420 0.245707590
0.259072940 0.794671420 0.287481050
0.571572940 0.857171420 0.287481050
0.477822940 0.638421420 0.329254510
0.446572940 0.732171420 0.203934130
0.165322940 0.575921420 0.329254510
0.134072940 0.669671420 0.203934130
0.040322940 0.450921420 0.245707590
0.352822940 0.513421420 0.245707590
0.227822940 0.388421420 0.329254510
0.196572940 0.482171420 0.203934130
0.915322940 0.325921420 0.329254510
0.884072940 0.419671420 0.203934130
0.790322940 0.200921420 0.245707590
0.759072940 0.294671420 0.287481050
0.977822940 0.138421420 0.329254510
0.665322940 0.075921420 0.329254510
0.634072940 0.169671420 0.203934130
0.821572940 0.107171420 0.287481050
0.759072940 0.794671420 0.203934130
0.509072940 0.544671420 0.203934130
0.176943070 0.707601550 0.473631360
0.111278240 0.917629800 0.272531960
0.951715170 0.550598450 0.450761750
0.020247590 0.840655200 0.231754810
0.037436780 0.633670970 0.145745720
0.024330350 0.387784010 0.646481430
0.190617220 0.336248890 0.951702450
0.153016210 0.977842830 0.534062920
0.519838290 0.198023560 0.165588960
0.494437240 0.482898470 0.125556150
0.854721060 0.947242210 0.636039290
0.514887440 0.694577680 0.207533510
0.849104890 0.615759800 0.927867190
0.489173220 0.842823290 0.070567410
0.212284840 0.855709490 0.460916510
0.809022650 0.084401060 0.649662760
0.413185330 0.682326140 0.483902610
0.924225210 0.037539150 0.634375880
0.113820700 0.572453130 0.013719770
0.578836380 0.209911790 0.612554890
0.636001650 0.561387180 0.817057620
0.880599130 0.070242330 0.801388210
0.967100790 0.048851680 0.562550420
0.734739870 0.256035050 0.031719800
0.059983220 0.011080410 0.244125460
0.532892530 0.389964770 0.990752150
0.263901420 0.772494590 0.998298840
0.213813310 0.180627110 0.134718080
0.889660710 0.465683000 0.167213210
0.922870720 0.092274730 0.858348020
0.668280040 0.755521090 0.214083210
0.491017390 0.571213020 0.387225880
0.516997440 0.607713390 0.579814180
0.572552500 0.997773460 0.696921540
0.640723220 0.320415930 0.443130510
0.108625880 0.874919300 0.832761450
0.708808940 0.095578420 0.412898380
0.622094280 0.996923830 0.400986510
0.209814470 0.652806700 0.516665670
0.760280790 0.383083750 0.468033090
0.147465850 0.166916650 0.269790370
0.780623090 0.670710410 0.060761840
0.567855280 0.542792120 0.830836760
0.592253900 0.703153500 0.168482620
0.526658610 0.463238950 0.044598050
0.212656950 0.679943590 0.941218740
0.968773890 0.868198000 0.557146590
0.845810750 0.218538580 0.315402340
0.572417500 0.479936200 0.938799960
0.737429650 0.543206810 0.220830100
0.564002700 0.534844610 0.724453950
0.400443420 0.809577130 0.181806030
0.541731240 0.608203400 0.111607050
0.918813890 0.012598210 0.814978810
0.257336370 0.844452040 0.467781550
0.580771250 0.838372620 0.389700720
0.603159490 0.659866220 0.201095900
0.411753890 0.681461070 0.336563700
0.986957640 0.521832380 0.853993630
0.592527740 0.971809320 0.341706880
0.147351950 0.094186540 0.951416550
0.917476180 0.975580610 0.923914310
0.008372880 0.181739250 0.211334850
0.655600710 0.953540180 0.487535730
0.589785810 0.671965480 0.392990690
0.310860270 0.355618830 0.242279530
0.232468820 0.101631390 0.640135150
0.901315560 0.435738870 0.303335010
0.318853440 0.520591410 0.125570750
0.043632680 0.406272090 0.542906820
0.197758800 0.490459290 0.620069020
0.829620560 0.115595760 0.650438180
0.676953690 0.289009200 0.547727140
0.326527260 0.973740300 0.231579280
0.897635700 0.117655010 0.364706220
0.900811830 0.097098230 0.666917350
0.157721450 0.434753320 0.307749630
0.237319650 0.533676470 0.362089180
0.032630610 0.552548380 0.376241990
0.891103580 0.154266230 0.827532010
0.771499750 0.945028320 0.306559080
0.593019180 0.527583590 0.649942260
0.171307040 0.859115810 0.444007340
0.466580130 0.892901690 0.114532730
0.385417640 0.073196480 0.385217870
0.158344630 0.829345510 0.278266790
0.176656810 0.848068270 0.879023980
0.711228540 0.529444380 0.538482120
0.204630190 0.509751340 0.928554730
0.650135770 0.298761290 0.086569290
0.149525010 0.037604080 0.172380020
0.083571990 0.823885490 0.997934380
0.617346830 0.736068690 0.764207480
0.278026580 0.897028580 0.313400550
0.930375410 0.640914070 0.426948510
0.485855910 0.798482780 0.023796570
0.614730390 0.026535250 0.862231720
0.308388520 0.421894560 0.008775720
0.198918040 0.777441360 0.273965470
0.692117040 0.189149550 0.193528020
0.384902580 0.426654350 0.287402800
0.601882990 0.650941730 0.614096840
0.654382700 0.235797340 0.493096170
0.378120060 0.071549050 0.628284140
0.643125330 0.135943080 0.522382780
0.668010900 0.145722470 0.522395280
0.719060960 0.345006320 0.105197090
0.260936020 0.844236780 0.954335100
0.908760960 0.591347530 0.968336100
0.999036370 0.147817770 0.557582030
0.649907880 0.916546110 0.318083120
0.830191180 0.784593730 0.429692190
0.573649310 0.797967880 0.784253910
0.313604650 0.155871510 0.318192970
0.463515520 0.854781010 0.906566410
0.397003840 0.487260460 0.051571910
0.589107000 0.682844680 0.097323650
0.795103920 0.721319710 0.070631280
0.902993900 0.123272200 0.611043870
0.766172980 0.620287170 0.389162510
0.340370260 0.429468620 0.503783160
0.535847070 0.789235150 0.783647120
0.908249430 0.833286470 0.592080790
0.835569310 0.274099540 0.168027310
0.332444910 0.948917280 0.102286920
0.412891340 0.567840330 0.743177240
0.150493460 0.428432930 0.979355480
0.196380470 0.228555480 0.636362240
0.316448590 0.996135200 0.217549120
0.744475290 0.605369750 0.898678380
0.998036040 0.614640010 0.383671710
0.936190820 0.448463080 0.744463760
0.022430000 0.095652130 0.015297830
0.792529600 0.196301230 0.411592830
0.425804400 0.181488080 0.560178210
0.422101050 0.423658390 0.489202060
0.387184100 0.890580030 0.360322310
0.730024340 0.294317460 0.819849570
0.849914980 0.252818730 0.980097000
0.008607800 0.628494590 0.585626000
0.800679770 0.751222560 0.015678970
0.345143000 0.819333620 0.662417960
0.709498420 0.262549780 0.044581010
0.426719130 0.092572110 0.700948790
0.684449630 0.929325090 0.849402540
0.126350080 0.436714310 0.602714710
0.504763710 0.502831920 0.861775010
0.659512290 0.519310280 0.360677180
0.101907630 0.257808090 0.374575050
0.116350070 0.864156250 0.881532750
0.071547330 0.946216960 0.365970860
0.474350060 0.045646670 0.434928550
0.777474050 0.973850400 0.246325510
0.640580670 0.538579310 0.729782090
0.102335740 0.054565040 0.801729250
0.655649080 0.446907620 0.953733960
0.281865450 0.801803530 0.797938780
0.586701130 0.454348100 0.605376520
0.869548740 0.217954710 0.828671280
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 652
number of dos NEDOS = 301 number of ions NIONS = 223
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 24 74
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 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. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.355E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1080.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 35.20 237.51
Fermi-wavevector in a.u.,A,eV,Ry = 0.845184 1.597167 9.719138 0.714336
Thomas-Fermi vector in A = 1.960332
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 112
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 : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35282294 0.01342142 0.32925451
0.04032294 0.95092142 0.32925451
0.91532294 0.82592142 0.24570759
0.19657294 0.98217142 0.28748105
0.66532294 0.57592142 0.24570759
0.97782294 0.63842142 0.24570759
0.94657294 0.73217142 0.28748105
0.82157294 0.60717142 0.20393413
0.72782294 0.38842142 0.24570759
0.69657294 0.48217142 0.28748105
0.29032294 0.20092142 0.32925451
0.16532294 0.07592142 0.24570759
0.47782294 0.13842142 0.24570759
0.32157294 0.10717142 0.20393413
0.85282294 0.01342142 0.24570759
0.38407294 0.91967142 0.20393413
0.60282294 0.76342142 0.24570759
0.00907294 0.54467142 0.28748105
0.32157294 0.60717142 0.28748105
0.10282294 0.26342142 0.24570759
0.07157294 0.35717142 0.28748105
0.94657294 0.23217142 0.20393413
0.00907294 0.04467142 0.20393413
0.88407294 0.91967142 0.28748105
0.63407294 0.66967142 0.28748105
0.38407294 0.41967142 0.28748105
0.25907294 0.29467142 0.20393413
0.13407294 0.16967142 0.28748105
0.22782294 0.88842142 0.24570759
0.10282294 0.76342142 0.32925451
0.07157294 0.85717142 0.20393413
0.79032294 0.70092142 0.32925451
0.85282294 0.51342142 0.32925451
0.54032294 0.45092142 0.32925451
0.41532294 0.32592142 0.24570759
0.60282294 0.26342142 0.32925451
0.57157294 0.35717142 0.20393413
0.44657294 0.23217142 0.28748105
0.54032294 0.95092142 0.24570759
0.50907294 0.04467142 0.28748105
0.72782294 0.88842142 0.32925451
0.69657294 0.98217142 0.20393413
0.41532294 0.82592142 0.32925451
0.29032294 0.70092142 0.24570759
0.25907294 0.79467142 0.28748105
0.57157294 0.85717142 0.28748105
0.47782294 0.63842142 0.32925451
0.44657294 0.73217142 0.20393413
0.16532294 0.57592142 0.32925451
0.13407294 0.66967142 0.20393413
0.04032294 0.45092142 0.24570759
0.35282294 0.51342142 0.24570759
0.22782294 0.38842142 0.32925451
0.19657294 0.48217142 0.20393413
0.91532294 0.32592142 0.32925451
0.88407294 0.41967142 0.20393413
0.79032294 0.20092142 0.24570759
0.75907294 0.29467142 0.28748105
0.97782294 0.13842142 0.32925451
0.66532294 0.07592142 0.32925451
0.63407294 0.16967142 0.20393413
0.82157294 0.10717142 0.28748105
0.75907294 0.79467142 0.20393413
0.50907294 0.54467142 0.20393413
0.17694307 0.70760155 0.47363136
0.11127824 0.91762980 0.27253196
0.95171517 0.55059845 0.45076175
0.02024759 0.84065520 0.23175481
0.03743678 0.63367097 0.14574572
0.02433035 0.38778401 0.64648143
0.19061722 0.33624889 0.95170245
0.15301621 0.97784283 0.53406292
0.51983829 0.19802356 0.16558896
0.49443724 0.48289847 0.12555615
0.85472106 0.94724221 0.63603929
0.51488744 0.69457768 0.20753351
0.84910489 0.61575980 0.92786719
0.48917322 0.84282329 0.07056741
0.21228484 0.85570949 0.46091651
0.80902265 0.08440106 0.64966276
0.41318533 0.68232614 0.48390261
0.92422521 0.03753915 0.63437588
0.11382070 0.57245313 0.01371977
0.57883638 0.20991179 0.61255489
0.63600165 0.56138718 0.81705762
0.88059913 0.07024233 0.80138821
0.96710079 0.04885168 0.56255042
0.73473987 0.25603505 0.03171980
0.05998322 0.01108041 0.24412546
0.53289253 0.38996477 0.99075215
0.26390142 0.77249459 0.99829884
0.21381331 0.18062711 0.13471808
0.88966071 0.46568300 0.16721321
0.92287072 0.09227473 0.85834802
0.66828004 0.75552109 0.21408321
0.49101739 0.57121302 0.38722588
0.51699744 0.60771339 0.57981418
0.57255250 0.99777346 0.69692154
0.64072322 0.32041593 0.44313051
0.10862588 0.87491930 0.83276145
0.70880894 0.09557842 0.41289838
0.62209428 0.99692383 0.40098651
0.20981447 0.65280670 0.51666567
0.76028079 0.38308375 0.46803309
0.14746585 0.16691665 0.26979037
0.78062309 0.67071041 0.06076184
0.56785528 0.54279212 0.83083676
0.59225390 0.70315350 0.16848262
0.52665861 0.46323895 0.04459805
0.21265695 0.67994359 0.94121874
0.96877389 0.86819800 0.55714659
0.84581075 0.21853858 0.31540234
0.57241750 0.47993620 0.93879996
0.73742965 0.54320681 0.22083010
0.56400270 0.53484461 0.72445395
0.40044342 0.80957713 0.18180603
0.54173124 0.60820340 0.11160705
0.91881389 0.01259821 0.81497881
0.25733637 0.84445204 0.46778155
0.58077125 0.83837262 0.38970072
0.60315949 0.65986622 0.20109590
0.41175389 0.68146107 0.33656370
0.98695764 0.52183238 0.85399363
0.59252774 0.97180932 0.34170688
0.14735195 0.09418654 0.95141655
0.91747618 0.97558061 0.92391431
0.00837288 0.18173925 0.21133485
0.65560071 0.95354018 0.48753573
0.58978581 0.67196548 0.39299069
0.31086027 0.35561883 0.24227953
0.23246882 0.10163139 0.64013515
0.90131556 0.43573887 0.30333501
0.31885344 0.52059141 0.12557075
0.04363268 0.40627209 0.54290682
0.19775880 0.49045929 0.62006902
0.82962056 0.11559576 0.65043818
0.67695369 0.28900920 0.54772714
0.32652726 0.97374030 0.23157928
0.89763570 0.11765501 0.36470622
0.90081183 0.09709823 0.66691735
0.15772145 0.43475332 0.30774963
0.23731965 0.53367647 0.36208918
0.03263061 0.55254838 0.37624199
0.89110358 0.15426623 0.82753201
0.77149975 0.94502832 0.30655908
0.59301918 0.52758359 0.64994226
0.17130704 0.85911581 0.44400734
0.46658013 0.89290169 0.11453273
0.38541764 0.07319648 0.38521787
0.15834463 0.82934551 0.27826679
0.17665681 0.84806827 0.87902398
0.71122854 0.52944438 0.53848212
0.20463019 0.50975134 0.92855473
0.65013577 0.29876129 0.08656929
0.14952501 0.03760408 0.17238002
0.08357199 0.82388549 0.99793438
0.61734683 0.73606869 0.76420748
0.27802658 0.89702858 0.31340055
0.93037541 0.64091407 0.42694851
0.48585591 0.79848278 0.02379657
0.61473039 0.02653525 0.86223172
0.30838852 0.42189456 0.00877572
0.19891804 0.77744136 0.27396547
0.69211704 0.18914955 0.19352802
0.38490258 0.42665435 0.28740280
0.60188299 0.65094173 0.61409684
0.65438270 0.23579734 0.49309617
0.37812006 0.07154905 0.62828414
0.64312533 0.13594308 0.52238278
0.66801090 0.14572247 0.52239528
0.71906096 0.34500632 0.10519709
0.26093602 0.84423678 0.95433510
0.90876096 0.59134753 0.96833610
0.99903637 0.14781777 0.55758203
0.64990788 0.91654611 0.31808312
0.83019118 0.78459373 0.42969219
0.57364931 0.79796788 0.78425391
0.31360465 0.15587151 0.31819297
0.46351552 0.85478101 0.90656641
0.39700384 0.48726046 0.05157191
0.58910700 0.68284468 0.09732365
0.79510392 0.72131971 0.07063128
0.90299390 0.12327220 0.61104387
0.76617298 0.62028717 0.38916251
0.34037026 0.42946862 0.50378316
0.53584707 0.78923515 0.78364712
0.90824943 0.83328647 0.59208079
0.83556931 0.27409954 0.16802731
0.33244491 0.94891728 0.10228692
0.41289134 0.56784033 0.74317724
0.15049346 0.42843293 0.97935548
0.19638047 0.22855548 0.63636224
0.31644859 0.99613520 0.21754912
0.74447529 0.60536975 0.89867838
0.99803604 0.61464001 0.38367171
0.93619082 0.44846308 0.74446376
0.02243000 0.09565213 0.01529783
0.79252960 0.19630123 0.41159283
0.42580440 0.18148808 0.56017821
0.42210105 0.42365839 0.48920206
0.38718410 0.89058003 0.36032231
0.73002434 0.29431746 0.81984957
0.84991498 0.25281873 0.98009700
0.00860780 0.62849459 0.58562600
0.80067977 0.75122256 0.01567897
0.34514300 0.81933362 0.66241796
0.70949842 0.26254978 0.04458101
0.42671913 0.09257211 0.70094879
0.68444963 0.92932509 0.84940254
0.12635008 0.43671431 0.60271471
0.50476371 0.50283192 0.86177501
0.65951229 0.51931028 0.36067718
0.10190763 0.25780809 0.37457505
0.11635007 0.86415625 0.88153275
0.07154733 0.94621696 0.36597086
0.47435006 0.04564667 0.43492855
0.77747405 0.97385040 0.24632551
0.64058067 0.53857931 0.72978209
0.10233574 0.05456504 0.80172925
0.65564908 0.44690762 0.95373396
0.28186545 0.80180353 0.79793878
0.58670113 0.45434810 0.60537652
0.86954874 0.21795471 0.82867128
position of ions in cartesian coordinates (Angst):
4.35927610 0.25808993 10.77551235
-2.39633435 18.28593736 10.77551235
8.89724704 15.88222437 8.04127230
-0.54295470 18.88686561 9.40839232
6.54160983 11.07479839 8.04127230
10.24836913 12.27665488 8.04127230
9.57280809 14.07943963 9.40839232
8.39498948 11.67572664 6.67415227
7.89273192 7.46922890 8.04127230
7.21717088 9.27201365 9.40839232
3.00815401 3.86365942 10.77551235
1.83033541 1.45994643 8.04127230
5.53709471 2.66180292 8.04127230
3.68371506 2.06087468 6.67415227
10.59497610 0.25808993 8.04127230
1.98598600 17.68500911 6.67415227
5.19048774 14.68036787 8.04127230
-1.54746982 10.47387014 9.40839232
2.15928948 11.67572664 9.40839232
0.47921331 5.06551591 8.04127230
-0.19634773 6.86830066 9.40839232
11.09723366 4.46458767 6.67415227
-0.02304425 0.85901818 6.67415227
8.22168600 17.68500911 9.40839232
5.86604878 12.87758313 9.40839232
3.51041157 8.07015715 9.40839232
2.33259297 5.66644416 6.67415227
1.15477436 3.26273117 9.40839232
0.13260635 17.08408086 8.04127230
-1.04521226 14.68036787 10.77551235
-1.72077331 16.48315262 6.67415227
7.71942844 13.47851138 10.77551235
9.07055053 9.87294189 10.77551235
5.36379122 8.67108540 10.77551235
4.18597262 6.26737241 8.04127230
6.71491331 5.06551591 10.77551235
6.03935227 6.86830066 6.67415227
4.86153366 4.46458767 9.40839232
3.83936565 18.28593736 8.04127230
6.21265575 0.85901818 9.40839232
6.36830635 17.08408086 10.77551235
5.69274530 18.88686561 6.67415227
2.66154704 15.88222437 10.77551235
1.48372844 13.47851138 8.04127230
0.80816739 15.28129612 9.40839232
4.51492669 16.48315262 9.40839232
4.01266913 12.27665488 10.77551235
3.33710809 14.07943963 6.67415227
0.30590983 11.07479839 10.77551235
-0.36965122 12.87758313 6.67415227
-0.87190878 8.67108540 8.04127230
2.83485053 9.87294189 8.04127230
1.65703192 7.46922890 10.77551235
0.98147088 9.27201365 6.67415227
10.42167262 6.26737241 10.77551235
9.74611157 8.07015715 6.67415227
9.24385401 3.86365942 8.04127230
8.56829297 5.66644416 9.40839232
11.77279471 2.66180292 10.77551235
8.06603541 1.45994643 10.77551235
7.39047436 3.26273117 6.67415227
9.91941506 2.06087468 9.40839232
7.04386739 15.28129612 6.67415227
4.68823018 10.47387014 6.67415227
0.04935600 13.60696830 15.50053352
-1.40992123 17.64574936 8.91915345
10.19052785 10.58784517 14.75207979
-2.31051678 16.16555059 7.58463967
-1.46507941 12.18530514 4.76982018
-0.87886220 7.45697170 21.15739776
1.35209078 6.46596660 31.14636608
-1.07297088 18.80362810 17.47827718
5.87936689 3.80793443 5.41922989
4.69403904 9.28599460 4.10907612
7.77156773 18.21518724 20.81565784
4.30370326 13.35652314 6.79194918
8.71216675 11.84087864 30.36630953
3.53103214 16.20724232 2.30945963
0.03855829 16.45504013 15.08441462
9.83231881 1.62300739 21.26151315
3.07268869 13.12092965 15.83668072
11.41193100 0.72186674 20.76121942
-0.32582091 11.00810420 0.44900691
6.57891023 4.03654157 20.04708389
6.22024503 10.79530926 26.73984473
10.76814558 1.35073921 26.22703195
11.91215929 0.93940334 18.41058760
8.38262206 4.92347820 1.03809389
0.71429221 0.21307300 7.98949393
5.45697136 7.49890707 32.42434561
0.93599915 14.85484225 32.67132614
2.11584614 3.47340585 4.40891860
9.67551643 8.95494621 5.47238672
11.22815798 1.77441574 28.09115565
6.03091635 14.52844687 7.00630121
4.38213080 10.98425725 12.67274137
4.59485421 11.68614856 18.97557867
4.09846849 19.18688822 22.80815124
7.01381509 6.16150347 14.50233220
-1.31278191 16.82443909 27.25378397
8.54843544 1.83794472 13.51292528
4.71891424 19.17055008 13.12308551
0.62636972 12.55327956 16.90891738
8.31380051 7.36658709 15.31731894
1.33020158 3.20975776 8.82942944
7.69056660 12.89756260 1.98855274
5.42705796 10.43773176 27.19079464
5.24242493 13.52143362 5.51393070
5.15582358 8.90794785 1.45956038
0.57908309 13.07511392 30.80326570
9.43496022 16.69519048 18.23373645
9.88215259 4.20243219 10.32217238
5.67559357 9.22903103 30.72410629
7.54062343 10.44570612 7.22710668
5.40324167 10.28490349 23.70920442
2.52580990 15.56792851 5.94996594
4.90182535 11.69557131 3.65256393
11.42048548 0.24225985 26.67181151
0.63473623 16.23856270 15.30908679
4.68695724 16.12165726 12.75373546
5.51040938 12.68903204 6.58126552
3.05747410 13.10429461 11.01472021
10.71775426 10.03468216 27.94864953
4.42674849 18.68760549 11.18304106
1.55052437 1.81117928 31.13700943
8.46781237 18.76012628 30.23694362
-0.44967439 3.49479197 6.91635564
5.26905662 18.33629534 15.95558184
5.30673202 12.92169722 12.86140631
2.79263389 6.83844481 7.92908218
2.58935266 1.95434154 20.94970305
9.91216392 8.37912946 9.92724487
2.38934307 10.01081868 4.10955394
-0.69450252 7.81249200 17.76771150
0.97099173 9.43138693 20.29299882
9.99409559 2.22287224 21.28689032
7.56141422 5.55756135 17.92546611
1.10346284 18.72473766 7.57889510
10.83606126 2.26247101 11.93574046
10.93834661 1.86717021 21.82620411
0.64150913 8.36017762 10.07172214
1.33260816 10.26244051 11.85009259
-1.27768837 10.62534175 12.31327161
10.64297441 2.96649393 27.08264009
6.74043130 18.17261479 10.03275901
5.78725557 10.14527623 21.27066034
-0.48287761 16.52054266 14.53102822
3.09658309 17.17023513 3.74831265
4.58353238 1.40754664 12.60702523
-0.55377179 15.94806860 9.10683724
-0.38247618 16.30810174 28.76781779
7.25581851 10.18105867 17.62290434
0.99786899 9.80236734 30.38881065
7.19722454 5.74509115 2.83315315
1.75013697 0.72311532 5.64148091
-1.46964451 15.84307404 32.65939845
5.45501538 14.15438297 25.01021820
0.73247407 17.24959400 10.25665980
9.64903229 12.32458780 13.97274389
3.62484825 15.35458744 0.77879035
7.58564656 0.51026500 28.21825750
2.55974287 8.11290747 0.28720299
0.11048346 14.94996717 8.96606794
8.05497963 3.63728984 6.33359151
3.49946843 8.20443683 9.40583144
5.52169908 12.51741674 20.09754728
7.44215741 4.53431303 16.13755836
4.49754411 1.37586705 20.56185505
7.60620302 2.61414518 17.09602124
7.88674502 2.80219995 17.09643033
7.91582394 6.63436938 3.44278516
0.68028520 16.23442332 31.23252482
9.53059084 11.37143792 31.69073554
12.00870781 2.84249195 18.24798710
5.31084847 17.62491032 10.40990627
7.96153679 15.08750513 14.06253630
4.72132472 15.34468607 25.66627771
3.43586000 2.99736299 10.41350133
3.17458739 16.43718574 29.66919890
3.46560908 9.36987438 1.68779390
5.26509725 13.13090102 3.18511109
7.71686260 13.87076445 2.31154990
10.88575954 2.37048791 19.99763273
7.66408645 11.92793862 12.73612146
2.93550776 8.25855441 16.48731148
4.27650265 15.17675826 25.64641930
8.78657553 16.02385210 19.37702801
9.58503039 5.27085300 5.49902977
1.25294591 18.24739834 3.34754403
3.41807241 10.91940142 24.32196153
0.57063591 8.23863839 32.05136679
1.75230776 4.39505421 20.82622703
0.90948900 19.15538496 7.11973005
7.43896687 11.64108105 29.41104734
10.57296077 11.81934541 12.55642405
10.30831302 8.62381225 24.36406547
-0.01189560 1.83936214 0.50065208
9.28546042 3.77481453 13.47019855
4.75704685 3.48996204 18.33295228
3.97251967 8.14682540 16.01011582
2.11348184 17.12559029 11.79226824
8.20709543 5.65963761 26.83121688
9.82882301 4.86162932 32.07563452
-1.80883514 12.08576488 19.16578210
7.69523192 14.44578741 0.51312565
1.80639016 15.75554292 21.67895258
8.04796340 5.04875453 1.45900271
5.03954637 1.78013427 22.93995105
5.70267125 17.87064633 27.79839693
0.24428546 8.39788688 19.72504431
4.76205046 9.66930894 28.20331075
6.64174183 9.98618293 11.80388207
0.48491233 4.95757324 12.25871766
-1.18363551 16.61746883 28.84992231
-1.99257930 18.19547198 11.97712834
5.77663944 0.87777195 14.23390666
6.72706496 18.72685485 8.06149497
6.34688962 10.35672067 23.88357846
1.10990926 1.04926956 26.23819316
6.81430713 8.59390121 31.21285131
1.07067716 15.41844448 26.11414245
5.93174475 8.73697944 19.81215737
10.17997869 4.19120454 27.11992498
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 2095748. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30611. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1080.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1924
Maximum index for augmentation-charges 2384 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.1202715E+05 (-0.3801992E+05)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345897.49220812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3180.18275089
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.05495237
eigenvalues EBANDS = -5577.78267387
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12027.15342747 eV
energy without entropy = 12027.20837983 energy(sigma->0) = 12027.17174492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.9578669E+04 (-0.9272055E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345897.49220812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3180.18275089
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.00815251
eigenvalues EBANDS = -15156.49802429
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2448.48487691 eV
energy without entropy = 2448.49302942 energy(sigma->0) = 2448.48759441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.2149285E+04 (-0.2064566E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345897.49220812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3180.18275089
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.06194711
eigenvalues EBANDS = -17305.72953782
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.19956878 eV
energy without entropy = 299.26151589 energy(sigma->0) = 299.22021781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.3031912E+03 (-0.2732600E+03)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345897.49220812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3180.18275089
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.05668706
eigenvalues EBANDS = -17609.03936603
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.99162527 eV
energy without entropy = -4.04831233 energy(sigma->0) = -4.01052096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.2245845E+02 (-0.2163140E+02)
number of electron 1080.0002428 magnetization
augmentation part 327.5453202 magnetization
Broyden mixing:
rms(total) = 0.45601E+03 rms(broyden)= 0.45601E+03
rms(prec ) = 0.45602E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345897.49220812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3180.18275089
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.05869042
eigenvalues EBANDS = -17631.49981735
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.45007322 eV
energy without entropy = -26.50876364 energy(sigma->0) = -26.46963670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.1253265E+03 (-0.1458077E+03)
number of electron 1080.0002406 magnetization
augmentation part 306.6767760 magnetization
Broyden mixing:
rms(total) = 0.10986E+03 rms(broyden)= 0.10985E+03
rms(prec ) = 0.11005E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -348166.17398840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.20847014
PAW double counting = 23295347.36717213-23309920.55571695
entropy T*S EENTRO = 0.02410095
eigenvalues EBANDS = -15473.96564674
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.77655418 eV
energy without entropy = -151.80065513 energy(sigma->0) = -151.78458783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3932
total energy-change (2. order) :-0.9304082E+03 (-0.5572939E+03)
number of electron 1080.0002343 magnetization
augmentation part 317.9174154 magnetization
Broyden mixing:
rms(total) = 0.15874E+03 rms(broyden)= 0.15874E+03
rms(prec ) = 0.15918E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
1.8750 0.5744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344955.01040782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3193.10706948
PAW double counting = 29912033.97037031-29926679.65168038
entropy T*S EENTRO = -0.01792321
eigenvalues EBANDS = -19476.90126013
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082.18477704 eV
energy without entropy = -1082.16685384 energy(sigma->0) = -1082.17880264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.8384698E+03 (-0.2638300E+04)
number of electron 1080.0002400 magnetization
augmentation part 335.7479864 magnetization
Broyden mixing:
rms(total) = 0.12096E+03 rms(broyden)= 0.12096E+03
rms(prec ) = 0.12333E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
1.1808 1.1808 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -350816.94783019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3189.49781923
PAW double counting = 53652411.80545812-53667175.02570215
entropy T*S EENTRO = 0.00556168
eigenvalues EBANDS = -14332.30898355
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1920.65462216 eV
energy without entropy = -1920.66018384 energy(sigma->0) = -1920.65647606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.6563247E+03 (-0.8082752E+04)
number of electron 1080.0002492 magnetization
augmentation part 306.5716128 magnetization
Broyden mixing:
rms(total) = 0.59771E+02 rms(broyden)= 0.59769E+02
rms(prec ) = 0.64044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
1.1772 1.1772 0.6194 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -336482.56334670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3199.77558831
PAW double counting = 36258734.86841246-36273277.18627166
entropy T*S EENTRO = 0.00548644
eigenvalues EBANDS = -29554.19822624
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2576.97930269 eV
energy without entropy = -2576.98478913 energy(sigma->0) = -2576.98113150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2152028E+04 (-0.1204602E+04)
number of electron 1080.0002398 magnetization
augmentation part 312.1385661 magnetization
Broyden mixing:
rms(total) = 0.99607E+02 rms(broyden)= 0.99606E+02
rms(prec ) = 0.10061E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
1.1941 1.1941 0.6238 0.1653 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -341739.78800015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3140.59013728
PAW double counting = 35342476.98596075-35357111.67822584
entropy T*S EENTRO = 0.03213569
eigenvalues EBANDS = -21993.41250053
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.95143810 eV
energy without entropy = -424.98357379 energy(sigma->0) = -424.96215000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.3249524E+03 (-0.4112593E+03)
number of electron 1080.0002282 magnetization
augmentation part 318.6022746 magnetization
Broyden mixing:
rms(total) = 0.13053E+03 rms(broyden)= 0.13053E+03
rms(prec ) = 0.13113E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5720
1.1145 1.1145 0.6295 0.1994 0.1994 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -341540.97617006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3137.23728125
PAW double counting = 35352643.89874429-35367281.00914953
entropy T*S EENTRO = 0.00616584
eigenvalues EBANDS = -22511.37975101
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -749.90382453 eV
energy without entropy = -749.90999038 energy(sigma->0) = -749.90587982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.2214498E+02 (-0.5158059E+02)
number of electron 1080.0002289 magnetization
augmentation part 321.0515247 magnetization
Broyden mixing:
rms(total) = 0.14039E+03 rms(broyden)= 0.14039E+03
rms(prec ) = 0.14087E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
1.0988 1.0988 0.6530 0.3579 0.2186 0.2186 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -341708.14222262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3138.46507841
PAW double counting = 35174056.33084375-35188691.96692813
entropy T*S EENTRO = 0.01617244
eigenvalues EBANDS = -22324.78084406
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -727.75884552 eV
energy without entropy = -727.77501796 energy(sigma->0) = -727.76423633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.1586762E+03 (-0.4365940E+02)
number of electron 1080.0002350 magnetization
augmentation part 325.4864175 magnetization
Broyden mixing:
rms(total) = 0.12102E+03 rms(broyden)= 0.12102E+03
rms(prec ) = 0.12138E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5166
1.0946 1.0946 0.6407 0.3050 0.3050 0.2412 0.2412 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -342768.25993366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3146.98915749
PAW double counting = 37653616.71267203-37668276.60157451
entropy T*S EENTRO = 0.01016295
eigenvalues EBANDS = -21090.25217803
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.08263904 eV
energy without entropy = -569.09280198 energy(sigma->0) = -569.08602668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1362909E+02 (-0.1248966E+02)
number of electron 1080.0002366 magnetization
augmentation part 326.6745766 magnetization
Broyden mixing:
rms(total) = 0.11769E+03 rms(broyden)= 0.11769E+03
rms(prec ) = 0.11805E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4396
1.0856 1.0856 0.6573 0.2274 0.2274 0.2207 0.2207 0.1899 0.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -342776.92029010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3147.25032070
PAW double counting = 37659932.77071360-37674592.80613953
entropy T*S EENTRO = 0.03302810
eigenvalues EBANDS = -21095.35841586
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -582.71172839 eV
energy without entropy = -582.74475649 energy(sigma->0) = -582.72273776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4522362E+02 (-0.7982121E+01)
number of electron 1080.0002388 magnetization
augmentation part 327.1867297 magnetization
Broyden mixing:
rms(total) = 0.11214E+03 rms(broyden)= 0.11214E+03
rms(prec ) = 0.11245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4309
1.0855 1.0855 0.6568 0.3070 0.3070 0.2395 0.2395 0.1813 0.1813 0.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -342902.28064974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3149.07848057
PAW double counting = 39419838.99804662-39434504.03601140
entropy T*S EENTRO = 0.00816528
eigenvalues EBANDS = -20921.57519727
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -537.48811124 eV
energy without entropy = -537.49627652 energy(sigma->0) = -537.49083300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.4231192E+01 (-0.8780730E+00)
number of electron 1080.0002389 magnetization
augmentation part 327.1097192 magnetization
Broyden mixing:
rms(total) = 0.11150E+03 rms(broyden)= 0.11150E+03
rms(prec ) = 0.11180E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4407
1.1075 1.1075 0.6453 0.3726 0.3226 0.3226 0.2593 0.2593 0.2097 0.2097
0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -342812.76001216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3148.58250188
PAW double counting = 39210700.15075975-39225363.89603531
entropy T*S EENTRO = -0.01167562
eigenvalues EBANDS = -21016.10389694
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.71930371 eV
energy without entropy = -541.70762809 energy(sigma->0) = -541.71541184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1007607E+01 (-0.2159269E+00)
number of electron 1080.0002394 magnetization
augmentation part 327.2051049 magnetization
Broyden mixing:
rms(total) = 0.11195E+03 rms(broyden)= 0.11195E+03
rms(prec ) = 0.11226E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4413
1.1267 1.1267 0.5152 0.6366 0.3994 0.3994 0.2728 0.2728 0.2153 0.2153
0.0848 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -342831.14013127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3148.66289151
PAW double counting = 39128807.79189081-39143471.91063768
entropy T*S EENTRO = 0.02375871
eigenvalues EBANDS = -20998.47373785
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -542.72691108 eV
energy without entropy = -542.75066979 energy(sigma->0) = -542.73483065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.7422389E+01 (-0.1858110E+01)
number of electron 1080.0002389 magnetization
augmentation part 326.8192009 magnetization
Broyden mixing:
rms(total) = 0.11028E+03 rms(broyden)= 0.11028E+03
rms(prec ) = 0.11059E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4508
1.1359 1.1359 0.6458 0.6427 0.4738 0.4738 0.2872 0.2872 0.2050 0.2050
0.1923 0.1446 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -342974.23772513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3148.84498868
PAW double counting = 39695922.18571364-39710587.32517723
entropy T*S EENTRO = 0.08121225
eigenvalues EBANDS = -20847.17258901
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -535.30452211 eV
energy without entropy = -535.38573436 energy(sigma->0) = -535.33159286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.1732813E+02 (-0.1002079E+02)
number of electron 1080.0002363 magnetization
augmentation part 327.7905796 magnetization
Broyden mixing:
rms(total) = 0.10329E+03 rms(broyden)= 0.10329E+03
rms(prec ) = 0.10363E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4302
1.1311 1.1311 0.6459 0.4375 0.4375 0.4156 0.4156 0.2987 0.2987 0.2215
0.2215 0.2069 0.1296 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343736.69358836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3149.77490450
PAW double counting = 41310420.81440745-41325098.25400119
entropy T*S EENTRO = -0.01698806
eigenvalues EBANDS = -20090.57644343
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -552.63265438 eV
energy without entropy = -552.61566633 energy(sigma->0) = -552.62699170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.1570893E+02 (-0.2217386E+01)
number of electron 1080.0002360 magnetization
augmentation part 327.7681740 magnetization
Broyden mixing:
rms(total) = 0.10432E+03 rms(broyden)= 0.10432E+03
rms(prec ) = 0.10465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5046
1.0092 1.0419 1.0419 0.7058 0.7058 0.7149 0.4151 0.4151 0.3154 0.3154
0.2548 0.2548 0.2229 0.1248 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343469.18725136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3148.03433561
PAW double counting = 40762890.68621606-40777565.38562623
entropy T*S EENTRO = 0.01006205
eigenvalues EBANDS = -20343.40051805
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.92372721 eV
energy without entropy = -536.93378927 energy(sigma->0) = -536.92708123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.2832347E+06 (-0.9006059E+05)
number of electron 1080.0005819 magnetization
augmentation part 321.8128345 magnetization
Broyden mixing:
rms(total) = 0.97699E+02 rms(broyden)= 0.97675E+02
rms(prec ) = 0.98193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4720
0.9747 1.0399 1.0399 0.7035 0.7035 0.6830 0.4092 0.4092 0.3184 0.3184
0.2537 0.2537 0.2217 0.1247 0.0311 0.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346368.68920818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3189.89187077
PAW double counting = 48407229.39377140-48421956.40312131
entropy T*S EENTRO = -0.07941577
eigenvalues EBANDS = -300668.04464090
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283771.61168930 eV
energy without entropy = -283771.53227353 energy(sigma->0) = -283771.58521737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.2823783E+06 (-0.1289411E+04)
number of electron 1080.0002576 magnetization
augmentation part 321.7753489 magnetization
Broyden mixing:
rms(total) = 0.82860E+02 rms(broyden)= 0.82850E+02
rms(prec ) = 0.83466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4500
1.0154 1.0407 1.0407 0.7226 0.7226 0.6735 0.4133 0.4133 0.3196 0.3196
0.2524 0.2524 0.2197 0.1248 0.0311 0.0498 0.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346145.55063378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3190.82037490
PAW double counting = 47285966.46400234-47300600.92172506
entropy T*S EENTRO = 0.00774849
eigenvalues EBANDS = -18606.46933378
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1393.33051220 eV
energy without entropy = -1393.33826069 energy(sigma->0) = -1393.33309503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.8066044E+02 (-0.1642846E+03)
number of electron 1080.0002188 magnetization
augmentation part 320.6519686 magnetization
Broyden mixing:
rms(total) = 0.91481E+02 rms(broyden)= 0.91480E+02
rms(prec ) = 0.92213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4383
1.0251 1.0251 0.8003 0.8003 0.5743 0.5743 0.6435 0.3858 0.3858 0.3231
0.3231 0.2479 0.2479 0.2163 0.1233 0.1298 0.0311 0.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346403.17269783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3190.26616928
PAW double counting = 47762747.64607745-47777380.68075806
entropy T*S EENTRO = 0.07928353
eigenvalues EBANDS = -18430.44808148
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1473.99095241 eV
energy without entropy = -1474.07023594 energy(sigma->0) = -1474.01738026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1367170E+04 (-0.7923514E+03)
number of electron 1079.9991255 magnetization
augmentation part 322.8260825 magnetization
Broyden mixing:
rms(total) = 0.87490E+02 rms(broyden)= 0.87488E+02
rms(prec ) = 0.87666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4151
1.0253 1.0253 0.7594 0.7594 0.5692 0.5692 0.6432 0.3857 0.3857 0.3240
0.3240 0.2488 0.2488 0.2175 0.1244 0.1351 0.0789 0.0311 0.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344226.64243154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.39064295
PAW double counting = 36171557.95377465-36186242.27776072
entropy T*S EENTRO = -0.09918256
eigenvalues EBANDS = -19160.46546001
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.82136253 eV
energy without entropy = -106.72217997 energy(sigma->0) = -106.78830168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3476
total energy-change (2. order) :-0.5201038E+02 (-0.1170716E+03)
number of electron 1080.0001754 magnetization
augmentation part 325.9456568 magnetization
Broyden mixing:
rms(total) = 0.10529E+03 rms(broyden)= 0.10529E+03
rms(prec ) = 0.10538E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4356
1.0539 1.0539 0.8411 0.8411 0.6282 0.6282 0.6480 0.3769 0.3769 0.3213
0.3213 0.2845 0.2845 0.2506 0.2506 0.2204 0.1250 0.1417 0.0311 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344433.78078313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3163.37675846
PAW double counting = 34584848.64903409-34599538.69703162
entropy T*S EENTRO = 0.07080296
eigenvalues EBANDS = -19000.76957756
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.83174210 eV
energy without entropy = -158.90254507 energy(sigma->0) = -158.85534309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.7993493E+02 (-0.5155770E+02)
number of electron 1080.0002319 magnetization
augmentation part 324.5838349 magnetization
Broyden mixing:
rms(total) = 0.12705E+03 rms(broyden)= 0.12705E+03
rms(prec ) = 0.12720E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4145
1.0590 1.0590 0.8351 0.8351 0.6009 0.6009 0.6474 0.3671 0.3671 0.3209
0.3209 0.2805 0.2805 0.2510 0.2510 0.2213 0.1424 0.1250 0.0767 0.0311
0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343625.98027901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3167.96063778
PAW double counting = 33649609.31440113-33664302.24512528
entropy T*S EENTRO = 0.07336232
eigenvalues EBANDS = -19890.20871950
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.76666787 eV
energy without entropy = -238.84003019 energy(sigma->0) = -238.79112198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.5087818E+02 (-0.7264872E+01)
number of electron 1080.0002359 magnetization
augmentation part 322.9632264 magnetization
Broyden mixing:
rms(total) = 0.13956E+03 rms(broyden)= 0.13956E+03
rms(prec ) = 0.13973E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4178
1.0405 1.0405 0.7798 0.7798 0.5477 0.6667 0.5788 0.5788 0.3874 0.3874
0.3244 0.3244 0.2863 0.2863 0.2492 0.2492 0.2180 0.1258 0.1386 0.1386
0.0311 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343406.21122584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3167.16417287
PAW double counting = 33897297.28270406-33911986.64025304
entropy T*S EENTRO = -0.07933258
eigenvalues EBANDS = -20163.47996545
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.64484527 eV
energy without entropy = -289.56551270 energy(sigma->0) = -289.61840108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.7534870E+01 (-0.9286584E+01)
number of electron 1080.0002438 magnetization
augmentation part 325.0027245 magnetization
Broyden mixing:
rms(total) = 0.13042E+03 rms(broyden)= 0.13042E+03
rms(prec ) = 0.13058E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4134
1.0429 1.0429 0.8556 0.8556 0.6523 0.5349 0.5349 0.4357 0.4357 0.3554
0.3554 0.3226 0.3226 0.2798 0.2798 0.2497 0.2497 0.2185 0.1254 0.1519
0.1429 0.0311 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343424.02058448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3164.40951016
PAW double counting = 35708234.03344266-35722925.75000601
entropy T*S EENTRO = -0.07072505
eigenvalues EBANDS = -20148.10040720
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297.17971521 eV
energy without entropy = -297.10899017 energy(sigma->0) = -297.15614020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3340
total energy-change (2. order) :-0.6697838E+02 (-0.3010375E+01)
number of electron 1080.0002177 magnetization
augmentation part 324.3335068 magnetization
Broyden mixing:
rms(total) = 0.14277E+03 rms(broyden)= 0.14277E+03
rms(prec ) = 0.14292E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4429
1.0129 1.0129 0.8979 0.8979 0.8518 0.8518 0.6723 0.5041 0.5041 0.3928
0.3928 0.3325 0.3325 0.2862 0.2862 0.2504 0.2504 0.2188 0.1763 0.1763
0.1252 0.1401 0.0311 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343272.16900799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3167.70514335
PAW double counting = 32546814.94081326-32561502.68980540
entropy T*S EENTRO = -0.10387979
eigenvalues EBANDS = -20374.16040861
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.15809048 eV
energy without entropy = -364.05421069 energy(sigma->0) = -364.12346388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.8060345E+02 (-0.8298065E+01)
number of electron 1080.0002338 magnetization
augmentation part 321.8486424 magnetization
Broyden mixing:
rms(total) = 0.16049E+03 rms(broyden)= 0.16049E+03
rms(prec ) = 0.16067E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
1.0112 1.0112 0.8974 0.8974 0.8615 0.8615 0.6734 0.5049 0.5049 0.3939
0.3939 0.3323 0.3323 0.2862 0.2862 0.2504 0.2504 0.2189 0.1755 0.1755
0.1252 0.1401 0.0311 0.0122 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343162.21115046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3172.10823653
PAW double counting = 30778258.26749468-30792947.28803760
entropy T*S EENTRO = 0.04536402
eigenvalues EBANDS = -20568.00249759
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76153572 eV
energy without entropy = -444.80689974 energy(sigma->0) = -444.77665706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.2787780E+01 (-0.1223396E+01)
number of electron 1080.0002400 magnetization
augmentation part 322.1362899 magnetization
Broyden mixing:
rms(total) = 0.16489E+03 rms(broyden)= 0.16489E+03
rms(prec ) = 0.16506E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4231
0.8905 0.8905 0.9322 0.9322 1.0012 1.0012 0.6830 0.5111 0.5111 0.3981
0.3981 0.3293 0.3293 0.2867 0.2867 0.2504 0.2504 0.2196 0.1717 0.1717
0.1252 0.1405 0.1133 0.1133 0.0311 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343198.03602398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3172.85921317
PAW double counting = 30753406.97227453-30768096.91153970
entropy T*S EENTRO = -0.00962734
eigenvalues EBANDS = -20529.16710701
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.97375562 eV
energy without entropy = -441.96412829 energy(sigma->0) = -441.97054651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.1056024E+01 (-0.1946040E+01)
number of electron 1080.0002550 magnetization
augmentation part 321.1713489 magnetization
Broyden mixing:
rms(total) = 0.16779E+03 rms(broyden)= 0.16779E+03
rms(prec ) = 0.16796E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4448
1.3041 1.3041 0.8534 0.8534 0.8983 0.8983 0.8229 0.5275 0.5275 0.4260
0.4260 0.3192 0.3192 0.2901 0.2901 0.2486 0.2486 0.2282 0.2282 0.2194
0.1754 0.1754 0.1404 0.1252 0.0311 0.0324 0.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343278.99145359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.72729194
PAW double counting = 30799540.40595613-30814233.21390015
entropy T*S EENTRO = -0.08731337
eigenvalues EBANDS = -20447.07736715
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.91773151 eV
energy without entropy = -440.83041813 energy(sigma->0) = -440.88862705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.2669858E+03 (-0.2839770E+02)
number of electron 1080.0002089 magnetization
augmentation part 316.3538087 magnetization
Broyden mixing:
rms(total) = 0.18605E+03 rms(broyden)= 0.18605E+03
rms(prec ) = 0.18623E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4565
1.4214 1.4214 0.8558 0.8558 1.0180 0.8720 0.8720 0.5465 0.5465 0.4622
0.4622 0.3097 0.3097 0.3004 0.3004 0.2778 0.2778 0.2575 0.2575 0.2253
0.1775 0.1775 0.1253 0.1381 0.1250 0.1250 0.0311 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343406.38833365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.80899310
PAW double counting = 29816596.87549740-29831305.10198367
entropy T*S EENTRO = -0.12424168
eigenvalues EBANDS = -20590.29255620
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -707.90357000 eV
energy without entropy = -707.77932831 energy(sigma->0) = -707.86215610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.6877579E+02 (-0.1880159E+02)
number of electron 1080.0003065 magnetization
augmentation part 314.8840350 magnetization
Broyden mixing:
rms(total) = 0.18858E+03 rms(broyden)= 0.18858E+03
rms(prec ) = 0.18875E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4546
1.4147 1.4147 0.8573 0.8573 0.9497 0.9497 0.9464 0.5743 0.5743 0.4803
0.4803 0.3243 0.3243 0.2990 0.2990 0.2888 0.2888 0.2571 0.2571 0.2217
0.1772 0.1772 0.0311 0.1552 0.1552 0.1253 0.1351 0.1351 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343747.86021797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3206.55774803
PAW double counting = 31761169.52048337-31775890.32549021
entropy T*S EENTRO = -0.05632931
eigenvalues EBANDS = -20316.83461298
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -776.67936436 eV
energy without entropy = -776.62303506 energy(sigma->0) = -776.66058793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.3177998E+02 (-0.1608575E+02)
number of electron 1080.0001598 magnetization
augmentation part 315.1358179 magnetization
Broyden mixing:
rms(total) = 0.18307E+03 rms(broyden)= 0.18307E+03
rms(prec ) = 0.18324E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
1.4093 1.4093 1.3216 0.8609 0.8609 0.8206 0.8206 0.6564 0.6564 0.4931
0.4931 0.3603 0.3603 0.2985 0.2985 0.3107 0.3107 0.2530 0.2530 0.2048
0.2048 0.2220 0.1941 0.1941 0.0311 0.1396 0.1253 0.1210 0.1210 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343749.67118521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3212.45188196
PAW double counting = 34197505.96074600-34212234.88625865
entropy T*S EENTRO = -0.04557333
eigenvalues EBANDS = -20344.58801131
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -808.45934584 eV
energy without entropy = -808.41377251 energy(sigma->0) = -808.44415473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.5955023E+02 (-0.2648177E+02)
number of electron 1080.0002649 magnetization
augmentation part 315.7009938 magnetization
Broyden mixing:
rms(total) = 0.15940E+03 rms(broyden)= 0.15940E+03
rms(prec ) = 0.15960E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4727
1.7662 1.3324 1.3324 0.8627 0.8627 0.7867 0.7867 0.7503 0.7503 0.5018
0.5018 0.4029 0.4029 0.2989 0.2989 0.3266 0.3266 0.2324 0.2324 0.2415
0.2415 0.2331 0.2017 0.2017 0.1960 0.0311 0.1401 0.1253 0.1262 0.1262
0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -343898.31815131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.59626358
PAW double counting = 40055361.16688359-40070096.53833191
entropy T*S EENTRO = -0.00297361
eigenvalues EBANDS = -20133.13186191
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -748.90911689 eV
energy without entropy = -748.90614328 energy(sigma->0) = -748.90812569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.1037649E+03 (-0.7136563E+02)
number of electron 1080.0002367 magnetization
augmentation part 317.4233648 magnetization
Broyden mixing:
rms(total) = 0.91370E+02 rms(broyden)= 0.91370E+02
rms(prec ) = 0.91622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4740
1.8380 1.3357 1.3357 0.8663 0.8663 0.8132 0.8132 0.7127 0.7127 0.5089
0.5089 0.4699 0.4699 0.3090 0.3090 0.3152 0.3152 0.2520 0.2520 0.2518
0.2518 0.2495 0.2054 0.2054 0.2112 0.2112 0.0311 0.1399 0.1253 0.1248
0.1248 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344720.46607049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.99066448
PAW double counting = 49877193.81166908-49891948.81505003
entropy T*S EENTRO = -0.07745130
eigenvalues EBANDS = -19412.43680715
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.67399070 eV
energy without entropy = -852.59653940 energy(sigma->0) = -852.64817360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.1141694E+03 (-0.6356011E+02)
number of electron 1080.0003938 magnetization
augmentation part 314.8695373 magnetization
Broyden mixing:
rms(total) = 0.65097E+02 rms(broyden)= 0.65096E+02
rms(prec ) = 0.65520E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
1.7770 1.3676 1.3676 0.8678 0.8678 0.8435 0.8435 0.6856 0.6856 0.5127
0.5127 0.4741 0.4741 0.3162 0.3162 0.2996 0.2996 0.2744 0.2744 0.2555
0.2555 0.2440 0.2097 0.2097 0.2035 0.2035 0.1901 0.1397 0.1253 0.1255
0.1255 0.0311 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344789.11606492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3228.39270602
PAW double counting = 56360009.93109153-56374756.61516218
entropy T*S EENTRO = 0.00792779
eigenvalues EBANDS = -19233.42418300
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.50463006 eV
energy without entropy = -738.51255785 energy(sigma->0) = -738.50727266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1660736E+03 (-0.1586468E+02)
number of electron 1080.0002140 magnetization
augmentation part 316.9260831 magnetization
Broyden mixing:
rms(total) = 0.41961E+02 rms(broyden)= 0.41961E+02
rms(prec ) = 0.42440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
1.7287 1.3816 1.3816 0.8688 0.8688 0.8227 0.8227 0.7153 0.7153 0.5164
0.5164 0.4659 0.4659 0.3320 0.3320 0.2878 0.2878 0.3015 0.3015 0.2494
0.2494 0.2526 0.2184 0.2184 0.1946 0.1946 0.0311 0.1787 0.1787 0.1398
0.1253 0.1251 0.1251 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344863.31857541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.00882720
PAW double counting = 57351495.00749908-57366236.50891549
entropy T*S EENTRO = 0.18127389
eigenvalues EBANDS = -18990.12014856
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -572.43098460 eV
energy without entropy = -572.61225849 energy(sigma->0) = -572.49140923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.4752612E+02 (-0.3957119E+01)
number of electron 1080.0003960 magnetization
augmentation part 316.9904650 magnetization
Broyden mixing:
rms(total) = 0.33148E+02 rms(broyden)= 0.33147E+02
rms(prec ) = 0.33710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4466
1.7289 1.3810 1.3810 0.8688 0.8688 0.8214 0.8214 0.7172 0.7172 0.5164
0.5164 0.4652 0.4652 0.3323 0.3323 0.2871 0.2871 0.3016 0.3016 0.2493
0.2493 0.2529 0.2184 0.2184 0.1944 0.1944 0.1787 0.1787 0.0311 0.0324
0.0078 0.1398 0.1253 0.1250 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344863.18719055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.88153175
PAW double counting = 58128644.64049067-58143383.16603909
entropy T*S EENTRO = -0.01110687
eigenvalues EBANDS = -18943.38160054
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.90485991 eV
energy without entropy = -524.89375305 energy(sigma->0) = -524.90115762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.5082915E+01 (-0.1344814E+01)
number of electron 1080.0002818 magnetization
augmentation part 315.2604260 magnetization
Broyden mixing:
rms(total) = 0.33979E+02 rms(broyden)= 0.33979E+02
rms(prec ) = 0.34589E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4428
1.7320 1.3802 1.3802 0.8683 0.8683 0.8418 0.8418 0.6937 0.6937 0.5155
0.5155 0.4749 0.4749 0.3337 0.3337 0.1855 0.2966 0.2966 0.3057 0.3057
0.2224 0.2224 0.2461 0.2461 0.2489 0.0311 0.1985 0.1985 0.0324 0.1779
0.1661 0.1397 0.1253 0.1247 0.1247 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344829.52996494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.78457676
PAW double counting = 58153337.60980450-58168074.79500905
entropy T*S EENTRO = 0.17411650
eigenvalues EBANDS = -18984.55035302
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.98777456 eV
energy without entropy = -530.16189106 energy(sigma->0) = -530.04581339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.2012763E+02 (-0.6811129E+00)
number of electron 1080.0002590 magnetization
augmentation part 315.3534562 magnetization
Broyden mixing:
rms(total) = 0.34949E+02 rms(broyden)= 0.34949E+02
rms(prec ) = 0.35560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4316
1.7329 1.3801 1.3801 0.8683 0.8683 0.8421 0.8421 0.6934 0.6934 0.5156
0.5156 0.4750 0.4750 0.3340 0.3340 0.1982 0.2964 0.2964 0.3060 0.3060
0.2224 0.2224 0.2461 0.2461 0.2489 0.1983 0.1983 0.0311 0.0324 0.0146
0.1726 0.1726 0.1397 0.1253 0.1248 0.1248 0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344879.39930214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3219.58532718
PAW double counting = 57759709.81059721-57774449.08978605
entropy T*S EENTRO = 0.14309741
eigenvalues EBANDS = -18953.48439313
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -550.11540482 eV
energy without entropy = -550.25850223 energy(sigma->0) = -550.16310395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1133927E+02 (-0.1187604E+00)
number of electron 1080.0002402 magnetization
augmentation part 315.1384567 magnetization
Broyden mixing:
rms(total) = 0.35654E+02 rms(broyden)= 0.35654E+02
rms(prec ) = 0.36255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4418
1.6674 1.3788 1.3788 0.8695 0.8695 0.8196 0.8196 0.7218 0.7218 0.5122
0.5122 0.4300 0.4300 0.4808 0.4808 0.3263 0.3263 0.3107 0.3107 0.3120
0.3120 0.2301 0.2301 0.2433 0.2433 0.2466 0.2026 0.2026 0.1864 0.1864
0.0311 0.0324 0.1253 0.1398 0.1252 0.1252 0.1226 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344903.50610345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.28525846
PAW double counting = 57692836.17322320-57707576.09010054
entropy T*S EENTRO = 0.23623086
eigenvalues EBANDS = -18940.87223397
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561.45467074 eV
energy without entropy = -561.69090160 energy(sigma->0) = -561.53341436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.3285799E+02 (-0.4229108E+00)
number of electron 1080.0002532 magnetization
augmentation part 314.8664864 magnetization
Broyden mixing:
rms(total) = 0.35101E+02 rms(broyden)= 0.35101E+02
rms(prec ) = 0.35697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
1.6490 1.3758 1.3758 0.8711 0.8711 0.8232 0.8232 0.6013 0.6013 0.7126
0.7126 0.5109 0.5109 0.4913 0.4913 0.3392 0.3392 0.3056 0.3056 0.3209
0.3209 0.2308 0.2308 0.2455 0.2455 0.2479 0.0311 0.0324 0.1874 0.1885
0.1885 0.1833 0.1833 0.1253 0.1399 0.1248 0.1248 0.1331 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344844.14626794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3219.23629658
PAW double counting = 58007757.70738090-58022494.88615016
entropy T*S EENTRO = 0.10792372
eigenvalues EBANDS = -18968.93492241
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.59668461 eV
energy without entropy = -528.70460833 energy(sigma->0) = -528.63265918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2479994E+02 (-0.3064528E+00)
number of electron 1080.0002241 magnetization
augmentation part 315.0009490 magnetization
Broyden mixing:
rms(total) = 0.34188E+02 rms(broyden)= 0.34188E+02
rms(prec ) = 0.34792E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4413
1.6534 1.3678 1.3678 0.8721 0.8721 0.8197 0.8197 0.6799 0.6799 0.7162
0.7162 0.5114 0.5114 0.4948 0.4948 0.3438 0.3438 0.3025 0.3025 0.3149
0.3149 0.2493 0.2461 0.2461 0.2270 0.2270 0.0311 0.0324 0.1995 0.1995
0.1865 0.1865 0.1805 0.1805 0.1399 0.1253 0.1254 0.1254 0.1220 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344788.83373712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.61970577
PAW double counting = 58262138.40588515-58276874.52517777
entropy T*S EENTRO = 0.11784128
eigenvalues EBANDS = -18999.90031348
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.79674148 eV
energy without entropy = -503.91458276 energy(sigma->0) = -503.83602190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.2441229E+02 (-0.3052662E+00)
number of electron 1080.0003201 magnetization
augmentation part 314.7267196 magnetization
Broyden mixing:
rms(total) = 0.35853E+02 rms(broyden)= 0.35853E+02
rms(prec ) = 0.36395E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
1.6637 1.3616 1.3616 0.8732 0.8732 0.7651 0.7651 0.8412 0.8412 0.6965
0.6965 0.5125 0.5125 0.4954 0.4954 0.3492 0.3492 0.2950 0.2950 0.3063
0.3063 0.2517 0.2517 0.2280 0.2280 0.2501 0.2427 0.2427 0.2042 0.2042
0.1899 0.1899 0.0311 0.0324 0.1398 0.1253 0.1252 0.1252 0.1247 0.1247
0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344685.05581125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.93808858
PAW double counting = 58317962.74935792-58332697.06229947
entropy T*S EENTRO = 0.01514983
eigenvalues EBANDS = -19080.28798834
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38444803 eV
energy without entropy = -479.39959785 energy(sigma->0) = -479.38949797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.1654632E+02 (-0.1183325E+01)
number of electron 1080.0002619 magnetization
augmentation part 315.1289693 magnetization
Broyden mixing:
rms(total) = 0.36863E+02 rms(broyden)= 0.36862E+02
rms(prec ) = 0.37428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
1.6604 1.3618 1.3618 0.8735 0.8735 0.7905 0.7905 0.8232 0.8232 0.7199
0.7199 0.5134 0.5134 0.4899 0.4899 0.3438 0.3438 0.2859 0.2859 0.2974
0.2974 0.3033 0.3033 0.2317 0.2317 0.2496 0.2439 0.2439 0.0311 0.0324
0.2029 0.2029 0.1886 0.1886 0.0563 0.1398 0.1253 0.1251 0.1251 0.1285
0.1285 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344596.50226035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.44375956
PAW double counting = 58843057.03225374-58857789.66030754
entropy T*S EENTRO = -0.28948442
eigenvalues EBANDS = -19153.18114786
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.83813217 eV
energy without entropy = -462.54864775 energy(sigma->0) = -462.74163736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1053542E+02 (-0.1116333E+01)
number of electron 1080.0002984 magnetization
augmentation part 315.3886135 magnetization
Broyden mixing:
rms(total) = 0.33864E+02 rms(broyden)= 0.33864E+02
rms(prec ) = 0.34438E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4381
1.6227 1.3471 1.3471 0.8732 0.8732 0.9161 0.9161 0.8345 0.8345 0.7222
0.7222 0.5156 0.5156 0.4778 0.4778 0.3617 0.3617 0.3280 0.3280 0.3111
0.3111 0.3147 0.3147 0.2331 0.2331 0.2453 0.2453 0.2551 0.0311 0.0324
0.1975 0.1975 0.1971 0.1853 0.1853 0.0726 0.1398 0.1274 0.1274 0.1256
0.1256 0.1253 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344564.05285318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.09714345
PAW double counting = 59344328.62168282-59359058.78455772
entropy T*S EENTRO = -0.11054648
eigenvalues EBANDS = -19177.39263985
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.30271627 eV
energy without entropy = -452.19216979 energy(sigma->0) = -452.26586744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.3054453E+00 (-0.2062825E+01)
number of electron 1080.0002533 magnetization
augmentation part 315.9585816 magnetization
Broyden mixing:
rms(total) = 0.30666E+02 rms(broyden)= 0.30665E+02
rms(prec ) = 0.31299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
1.6427 1.3418 1.3418 0.8732 0.8732 0.9297 0.9297 0.8393 0.8393 0.7141
0.7141 0.5165 0.5165 0.4765 0.4765 0.3734 0.3734 0.3345 0.3345 0.3079
0.3079 0.3155 0.3155 0.2335 0.2335 0.2597 0.2455 0.2455 0.0311 0.0324
0.1984 0.1984 0.1975 0.1875 0.1875 0.1253 0.1406 0.1406 0.1258 0.1258
0.1238 0.1238 0.0565 0.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344468.20396303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.37282047
PAW double counting = 60953168.46334463-60967893.45535284
entropy T*S EENTRO = 0.01305842
eigenvalues EBANDS = -19280.11712394
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.60816160 eV
energy without entropy = -452.62122002 energy(sigma->0) = -452.61251441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.2770565E+01 (-0.5675190E+00)
number of electron 1080.0002458 magnetization
augmentation part 315.3275948 magnetization
Broyden mixing:
rms(total) = 0.30337E+02 rms(broyden)= 0.30336E+02
rms(prec ) = 0.31014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
1.1580 1.1580 0.9813 0.9813 0.8254 0.8254 0.6785 0.6785 0.6092 0.6092
0.4979 0.4979 0.4246 0.4246 0.3823 0.3823 0.3508 0.3508 0.0324 0.0310
0.2632 0.2632 0.2361 0.2361 0.2055 0.2055 0.0480 0.1962 0.1962 0.2035
0.0709 0.1767 0.0950 0.1182 0.1182 0.1260 0.1260 0.1495 0.1495 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -344444.76677114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.72051440
PAW double counting = 61001976.14741652-61016700.38726091
entropy T*S EENTRO = -0.04602091
eigenvalues EBANDS = -19301.82452904
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.83759638 eV
energy without entropy = -449.79157547 energy(sigma->0) = -449.82225608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.1465326E+04 (-0.4746053E+03)
number of electron 1080.0233473 magnetization
augmentation part 313.1382850 magnetization
Broyden mixing:
rms(total) = 0.12332E+03 rms(broyden)= 0.12332E+03
rms(prec ) = 0.12360E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
1.1809 1.1809 1.0067 1.0067 0.8346 0.8346 0.8469 0.6791 0.6791 0.4918
0.4918 0.4419 0.4419 0.4238 0.4238 0.3784 0.3784 0.3185 0.3185 0.0323
0.0311 0.2451 0.2451 0.2331 0.2331 0.2060 0.2060 0.0452 0.2029 0.1876
0.1876 0.0709 0.1699 0.1699 0.1146 0.1146 0.1525 0.1254 0.1254 0.1223
0.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346526.59618026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3288.59196474
PAW double counting = 87233347.08638313-87248091.86760944
entropy T*S EENTRO = 0.03605863
eigenvalues EBANDS = -18734.73296281
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1915.16329130 eV
energy without entropy = -1915.19934993 energy(sigma->0) = -1915.17531085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3284
total energy-change (2. order) : 0.4280967E+03 (-0.9848472E+02)
number of electron 1080.0198845 magnetization
augmentation part 314.3536099 magnetization
Broyden mixing:
rms(total) = 0.14194E+03 rms(broyden)= 0.14194E+03
rms(prec ) = 0.14215E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3787
1.1584 1.1584 1.0100 1.0100 0.8364 0.8364 0.9366 0.6953 0.6953 0.4539
0.4539 0.4897 0.4897 0.3661 0.3661 0.4132 0.4132 0.0322 0.0311 0.2980
0.2980 0.2206 0.2206 0.2470 0.2470 0.2581 0.1734 0.1734 0.1995 0.1995
0.0462 0.2109 0.0706 0.1858 0.1013 0.1236 0.1236 0.1218 0.1218 0.1229
0.1525 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346028.28634123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3279.78020720
PAW double counting = 85665522.66338030-85680271.85153732
entropy T*S EENTRO = 0.05395955
eigenvalues EBANDS = -18791.74527014
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1487.06654696 eV
energy without entropy = -1487.12050651 energy(sigma->0) = -1487.08453347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1366913E+03 (-0.1680242E+02)
number of electron 1080.0163659 magnetization
augmentation part 313.8338240 magnetization
Broyden mixing:
rms(total) = 0.13824E+03 rms(broyden)= 0.13824E+03
rms(prec ) = 0.13845E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3802
1.0333 1.0333 1.1666 1.1666 0.8521 0.8521 0.8676 0.6938 0.6938 0.4856
0.4856 0.4989 0.4989 0.3712 0.3712 0.4026 0.4026 0.3983 0.3046 0.3046
0.0322 0.0311 0.2052 0.2052 0.2084 0.2084 0.2413 0.2413 0.0457 0.1985
0.1985 0.2082 0.2082 0.0706 0.1120 0.1120 0.1532 0.1532 0.1260 0.1260
0.1098 0.1212 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345786.42879640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3280.09561124
PAW double counting = 84854897.26758210-84869642.38665301
entropy T*S EENTRO = 0.07639350
eigenvalues EBANDS = -18901.31842257
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1350.37523043 eV
energy without entropy = -1350.45162392 energy(sigma->0) = -1350.40069493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1948693E+03 (-0.5234542E+01)
number of electron 1080.0004848 magnetization
augmentation part 312.3766965 magnetization
Broyden mixing:
rms(total) = 0.13121E+03 rms(broyden)= 0.13121E+03
rms(prec ) = 0.13138E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3835
1.1960 1.1960 1.0585 1.0585 0.8533 0.8533 0.9381 0.7305 0.7305 0.5040
0.5040 0.4699 0.4699 0.3796 0.3796 0.4113 0.4113 0.2853 0.2853 0.3573
0.2641 0.2641 0.3014 0.0325 0.0311 0.2038 0.2038 0.2213 0.2213 0.2073
0.2073 0.1844 0.1844 0.0461 0.0706 0.1590 0.1590 0.1267 0.1267 0.1202
0.1202 0.1033 0.1218 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345925.42411119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3276.32999514
PAW double counting = 83083724.87907174-83098470.53905585
entropy T*S EENTRO = 0.04557125
eigenvalues EBANDS = -18563.11650345
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1155.50597766 eV
energy without entropy = -1155.55154891 energy(sigma->0) = -1155.52116808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.7449975E+02 (-0.1888530E+02)
number of electron 1080.0313447 magnetization
augmentation part 314.1083444 magnetization
Broyden mixing:
rms(total) = 0.12685E+03 rms(broyden)= 0.12685E+03
rms(prec ) = 0.12707E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
1.7665 1.3232 0.8225 0.8225 0.8181 0.8181 0.5577 0.5577 0.5471 0.5471
0.4464 0.3826 0.3826 0.4050 0.4050 0.3277 0.3277 0.3128 0.0307 0.1971
0.1971 0.2239 0.2239 0.2152 0.0573 0.0573 0.1876 0.1876 0.1472 0.1472
0.1625 0.1625 0.1533 0.1533 0.1077 0.1077 0.1255 0.1255 0.1117 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345646.18831905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3273.51324742
PAW double counting = 83171164.22782460-83185912.16075343
entropy T*S EENTRO = -0.03183842
eigenvalues EBANDS = -18762.68543928
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1081.00622345 eV
energy without entropy = -1080.97438504 energy(sigma->0) = -1080.99561065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.6857099E+03 (-0.2344956E+03)
number of electron 1087.0120396 magnetization
augmentation part 319.6281215 magnetization
Broyden mixing:
rms(total) = 0.73201E+02 rms(broyden)= 0.73200E+02
rms(prec ) = 0.73410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3683
1.8318 1.1893 0.7391 0.7391 0.7927 0.7927 0.7008 0.5532 0.5532 0.4958
0.4958 0.3761 0.3761 0.4111 0.3436 0.3436 0.3631 0.3631 0.3552 0.0306
0.2640 0.2640 0.1940 0.1940 0.2119 0.0584 0.0584 0.1664 0.1664 0.1751
0.1751 0.1082 0.1082 0.1612 0.1612 0.1280 0.1280 0.1449 0.1449 0.1108
0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347477.46392903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3236.58691542
PAW double counting = 63510248.33327065-63525052.22878201
entropy T*S EENTRO = -0.03310296
eigenvalues EBANDS = -16152.80971011
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.29628334 eV
energy without entropy = -395.26318038 energy(sigma->0) = -395.28524902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3836
total energy-change (2. order) :-0.2519340E+04 (-0.3563336E+03)
number of electron 1092.4082662 magnetization
augmentation part 322.0031048 magnetization
Broyden mixing:
rms(total) = 0.47342E+02 rms(broyden)= 0.47330E+02
rms(prec ) = 0.47851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3635
1.8334 1.1655 0.7673 0.7673 0.7956 0.7956 0.7737 0.5437 0.5437 0.4959
0.4959 0.3759 0.3759 0.3488 0.3488 0.3621 0.3621 0.3576 0.3576 0.0305
0.2807 0.2807 0.1982 0.1982 0.0585 0.0585 0.2086 0.0696 0.1620 0.1620
0.1763 0.1763 0.1082 0.1082 0.1615 0.1615 0.1605 0.1605 0.1222 0.1222
0.1129 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346364.94879971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.61393792
PAW double counting = 58707218.28228308-58722006.93191232
entropy T*S EENTRO = 0.01118378
eigenvalues EBANDS = -19816.98163288
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2914.63588544 eV
energy without entropy = -2914.64706921 energy(sigma->0) = -2914.63961336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.3444430E+04 (-0.4521725E+03)
number of electron 1097.3514588 magnetization
augmentation part 322.8486741 magnetization
Broyden mixing:
rms(total) = 0.39513E+02 rms(broyden)= 0.39508E+02
rms(prec ) = 0.40239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3601
1.8486 1.1703 0.8003 0.8003 0.7897 0.7897 0.7784 0.5398 0.5398 0.4971
0.4971 0.3794 0.3794 0.3472 0.3472 0.3668 0.3668 0.3829 0.2881 0.2881
0.0419 0.0305 0.2829 0.2032 0.2032 0.2071 0.2071 0.1691 0.1691 0.1766
0.1766 0.0587 0.0587 0.1624 0.1624 0.1113 0.1113 0.1197 0.1197 0.1106
0.1367 0.1367 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346334.24121776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3266.63516183
PAW double counting = 58756711.85227878-58771501.50387672
entropy T*S EENTRO = -0.09032048
eigenvalues EBANDS = -23304.03742127
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6359.06634093 eV
energy without entropy = -6358.97602045 energy(sigma->0) = -6359.03623410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.4746013E+05 (-0.3094920E+04)
number of electron 1089.5487681 magnetization
augmentation part 321.5966713 magnetization
Broyden mixing:
rms(total) = 0.50036E+02 rms(broyden)= 0.50035E+02
rms(prec ) = 0.50664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
1.8658 1.1292 0.7870 0.7870 0.7895 0.7895 0.7912 0.5451 0.5451 0.4922
0.4922 0.3873 0.3873 0.3311 0.3311 0.3467 0.3467 0.3716 0.3094 0.3094
0.2090 0.2090 0.0316 0.0219 0.0103 0.2468 0.1851 0.1851 0.2165 0.2165
0.0589 0.0589 0.1584 0.1584 0.1711 0.1587 0.1587 0.1125 0.1125 0.1248
0.1248 0.1089 0.1273 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346370.58189210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3277.00697521
PAW double counting = 58564889.79742615-58579678.99306892
entropy T*S EENTRO = 0.01731729
eigenvalues EBANDS = -70738.75764715
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53819.19183483 eV
energy without entropy = -53819.20915211 energy(sigma->0) = -53819.19760726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1197423E+05 (-0.2013800E+04)
number of electron 1075.1538663 magnetization
augmentation part 357.0087468 magnetization
Broyden mixing:
rms(total) = 0.55166E+02 rms(broyden)= 0.55160E+02
rms(prec ) = 0.56303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
1.6873 1.0441 1.0441 0.7051 0.7051 0.6115 0.6115 0.4966 0.4966 0.3193
0.3193 0.3619 0.3619 0.3095 0.3095 0.3066 0.3066 0.0314 0.0296 0.0296
0.2040 0.2040 0.0186 0.2092 0.2092 0.1795 0.1795 0.1868 0.1458 0.1458
0.0633 0.0633 0.1682 0.1271 0.1271 0.1077 0.1077 0.1509 0.1311 0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346348.98413728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3264.02474756
PAW double counting = 58396033.05208002-58410821.89700274
entropy T*S EENTRO = 0.05580098
eigenvalues EBANDS = -82721.98940932
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65793.41886609 eV
energy without entropy = -65793.47466707 energy(sigma->0) = -65793.43746642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1968408E+08 (-0.1901706E+08)
number of electron 1070.7039516 magnetization
augmentation part 365.6785168 magnetization
Broyden mixing:
rms(total) = 0.75445E+02 rms(broyden)= 0.75441E+02
rms(prec ) = 0.77453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
1.5863 1.0582 1.0582 0.7467 0.7467 0.6199 0.6199 0.4863 0.4863 0.3728
0.3728 0.2900 0.2900 0.2986 0.2986 0.2965 0.2965 0.0552 0.2095 0.2095
0.0299 0.2106 0.2106 0.0086 0.1754 0.1754 0.0240 0.1950 0.1542 0.1542
0.0639 0.0639 0.1138 0.1138 0.1101 0.1101 0.0877 0.1143 0.1177 0.1587
0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347915.05303105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3247.42814798
PAW double counting = 56043370.63589896-56058186.08258666
entropy T*S EENTRO = -0.00497178
eigenvalues EBANDS = -19765197.22038649
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19749877.97787433 eV
energy without entropy =-19749877.97290256 energy(sigma->0) =-19749877.97621708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1933221E+08 (-0.1220312E+05)
number of electron 1010.1409880 magnetization
augmentation part 342.9075580 magnetization
Broyden mixing:
rms(total) = 0.96806E+02 rms(broyden)= 0.96796E+02
rms(prec ) = 0.99081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3082
1.5667 1.1209 0.9509 0.7424 0.7424 0.6203 0.6203 0.5023 0.5023 0.3625
0.3625 0.2888 0.2888 0.2873 0.2873 0.3097 0.3097 0.0676 0.2108 0.2108
0.0301 0.0235 0.0113 0.2092 0.2092 0.1757 0.1757 0.1936 0.0402 0.1553
0.1553 0.0638 0.0638 0.1155 0.1155 0.1099 0.1099 0.0894 0.1131 0.1193
0.1521 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347875.50629131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3241.08032154
PAW double counting = 56115724.15343677-56130568.64810294
entropy T*S EENTRO = 0.06307331
eigenvalues EBANDS = -432991.46874288
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417668.00725081 eV
energy without entropy = -417668.07032412 energy(sigma->0) = -417668.02827524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.2537536E+08 (-0.2775478E+07)
number of electron 959.6518687 magnetization
augmentation part 294.9256246 magnetization
Broyden mixing:
rms(total) = 0.14382E+03 rms(broyden)= 0.14381E+03
rms(prec ) = 0.14630E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
1.5573 1.1206 0.9689 0.7496 0.7496 0.6205 0.6205 0.4948 0.4948 0.3618
0.3618 0.2906 0.2906 0.3097 0.3097 0.2809 0.2809 0.2204 0.2204 0.0500
0.0313 0.0234 0.0234 0.2083 0.2083 0.1756 0.1756 0.1936 0.0108 0.1550
0.1550 0.1628 0.1475 0.1161 0.1161 0.0424 0.1090 0.1090 0.0638 0.0638
0.1194 0.1133 0.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -348015.35786723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.00868384
PAW double counting = 55869557.69973458-55884421.01005803
entropy T*S EENTRO = -0.17769146
eigenvalues EBANDS = -25808113.51650457
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25793028.03464819 eV
energy without entropy =-25793027.85695673 energy(sigma->0) =-25793027.97541770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.2666882E+09 (-0.5349325E+05)
number of electron 900.1546592 magnetization
augmentation part 268.1273212 magnetization
Broyden mixing:
rms(total) = 0.28259E+03 rms(broyden)= 0.28259E+03
rms(prec ) = 0.28436E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2968
1.5649 1.0653 1.0198 0.7187 0.7187 0.6274 0.6274 0.5383 0.5383 0.3705
0.3705 0.3237 0.3237 0.3004 0.2828 0.2828 0.0781 0.2413 0.2413 0.1933
0.1933 0.0367 0.0306 0.1942 0.1942 0.1436 0.1436 0.1719 0.1719 0.0984
0.0984 0.0103 0.0379 0.0379 0.1531 0.1332 0.1332 0.1103 0.1103 0.1350
0.1114 0.0547 0.0631 0.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347991.07265765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3108.00435894
PAW double counting = 55803929.76625097-55818804.97679882
entropy T*S EENTRO = 0.15820296
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.2649755E+09 (-0.1741086E+05)
number of electron 856.1724829 magnetization
augmentation part 247.7873309 magnetization
Broyden mixing:
rms(total) = 0.60108E+03 rms(broyden)= 0.60108E+03
rms(prec ) = 0.60235E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
1.7784 1.1177 0.6397 0.6397 0.6882 0.5857 0.5857 0.3816 0.3816 0.3825
0.3825 0.3381 0.3381 0.1497 0.1497 0.2658 0.2658 0.0453 0.0453 0.1834
0.1834 0.2050 0.2050 0.0150 0.1881 0.1881 0.0121 0.0279 0.0279 0.0476
0.0476 0.0596 0.1341 0.1341 0.0992 0.1466 0.1466 0.1135 0.1268 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347896.12565561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3049.51854834
PAW double counting = 52824036.88161337-52838957.13788711
entropy T*S EENTRO = -0.03491186
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) : 0.2663991E+09 (-0.2347482E+08)
number of electron 807.2076792 magnetization
augmentation part 308.0419027 magnetization
Broyden mixing:
rms(total) = 0.62002E+03 rms(broyden)= 0.62002E+03
rms(prec ) = 0.62143E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2828
1.7746 1.1079 0.6393 0.6393 0.6757 0.5826 0.5826 0.3792 0.3792 0.3841
0.3841 0.3399 0.3399 0.1502 0.1502 0.2653 0.2653 0.0498 0.0498 0.1832
0.1832 0.0146 0.2042 0.2042 0.1910 0.1910 0.0109 0.0155 0.0325 0.0325
0.0504 0.0504 0.0611 0.1351 0.1351 0.1481 0.1481 0.1062 0.1062 0.1268
0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346822.41821142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3005.42398957
PAW double counting = 58998978.75326708-59013832.88492528
entropy T*S EENTRO = 0.00330977
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3100
total energy-change (2. order) :-0.2298736E+09 (-0.1053184E+05)
number of electron 800.4328470 magnetization
augmentation part 307.0268636 magnetization
Broyden mixing:
rms(total) = 0.10336E+04 rms(broyden)= 0.10336E+04
rms(prec ) = 0.10346E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
1.7692 1.1140 0.6308 0.6308 0.6595 0.5849 0.5849 0.3785 0.3785 0.3845
0.3845 0.3433 0.3433 0.2648 0.2648 0.1395 0.1395 0.1844 0.1844 0.2090
0.2090 0.0429 0.1860 0.1860 0.0460 0.0460 0.1335 0.1335 0.1469 0.1469
0.1272 0.1272 0.0056 0.1113 0.1015 0.0118 0.0118 0.0315 0.0315 0.0551
0.0551 0.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347046.37879295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2967.18201187
PAW double counting = 58414302.73198267-58429296.42309941
entropy T*S EENTRO = -0.02323788
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.3302109E+09 (-0.1019201E+08)
number of electron 766.6347587 magnetization
augmentation part 246.8652429 magnetization
Broyden mixing:
rms(total) = 0.11447E+04 rms(broyden)= 0.11447E+04
rms(prec ) = 0.11461E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2701
1.7714 1.1067 0.6323 0.6323 0.6579 0.5934 0.5934 0.3778 0.3778 0.3864
0.3864 0.3448 0.3448 0.2618 0.2618 0.1309 0.1309 0.1881 0.1881 0.2024
0.2024 0.0518 0.0518 0.1779 0.1779 0.1510 0.1510 0.1365 0.1365 0.0474
0.0474 0.0096 0.1235 0.1235 0.1058 0.1058 0.0595 0.0595 0.0601 0.0076
0.0125 0.0218 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346974.18701291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.21362044
PAW double counting = 58315183.99224931-58330144.08366998
entropy T*S EENTRO = -0.03784259
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1408230E+09 (-0.4589909E+07)
number of electron 740.0451403 magnetization
augmentation part 228.7961819 magnetization
Broyden mixing:
rms(total) = 0.11659E+04 rms(broyden)= 0.11659E+04
rms(prec ) = 0.11675E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
1.7801 1.1225 0.6556 0.6556 0.6389 0.5849 0.5849 0.3768 0.3768 0.3911
0.3911 0.3312 0.3312 0.2614 0.2614 0.1370 0.1370 0.1855 0.1855 0.2048
0.2048 0.0515 0.0586 0.0586 0.1840 0.1840 0.1563 0.1563 0.1363 0.1363
0.0089 0.1245 0.1245 0.0519 0.0519 0.1049 0.1049 0.0624 0.0624 0.0590
0.0305 0.0089 0.0148 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347227.73607768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2960.33667822
PAW double counting = 58185082.46995678-58200072.49898860
entropy T*S EENTRO = -0.03005170
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.3973446E+09 (-0.1275125E+08)
number of electron 735.7149874 magnetization
augmentation part 210.7527662 magnetization
Broyden mixing:
rms(total) = 0.14503E+04 rms(broyden)= 0.14502E+04
rms(prec ) = 0.14517E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2308
1.4599 1.0132 0.5172 0.5172 0.4378 0.4378 0.3698 0.3698 0.3573 0.3573
0.3429 0.2483 0.2483 0.2362 0.2362 0.0861 0.0861 0.0634 0.1487 0.1487
0.1762 0.1409 0.1409 0.1408 0.1408 0.1052 0.1052 0.1181 0.0863 0.0554
0.0554 0.0085 0.0339 0.0339 0.0623 0.0497 0.0497 0.0055 0.0142 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347324.57001663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2942.76913558
PAW double counting = 58246936.52099422-58261938.58516017
entropy T*S EENTRO = 1.19691359
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.4568139E+08 (-0.4699574E+08)
number of electron 683.5877306 magnetization
augmentation part 195.7924904 magnetization
Broyden mixing:
rms(total) = 0.12801E+04 rms(broyden)= 0.12801E+04
rms(prec ) = 0.12817E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2253
1.4534 1.0103 0.5182 0.5182 0.4373 0.4373 0.3692 0.3692 0.3575 0.3575
0.3329 0.2486 0.2486 0.2380 0.2380 0.0860 0.0860 0.0628 0.1501 0.1501
0.1751 0.1440 0.1440 0.1371 0.1371 0.1048 0.1048 0.1194 0.0852 0.0586
0.0586 0.0165 0.0635 0.0515 0.0515 0.0307 0.0307 0.0068 0.0068 0.0179
0.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347410.57471158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2948.29035890
PAW double counting = 57407624.76767681-57422576.18563640
entropy T*S EENTRO = 1.97300568
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) : 0.2048335E+08 (-0.1579478E+08)
number of electron 682.6644897 magnetization
augmentation part 171.5412868 magnetization
Broyden mixing:
rms(total) = 0.15740E+04 rms(broyden)= 0.15740E+04
rms(prec ) = 0.15754E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2222
1.4619 0.9959 0.5187 0.5187 0.4734 0.4734 0.3660 0.3660 0.3547 0.3547
0.2673 0.2429 0.2429 0.2391 0.2391 0.0696 0.0770 0.0770 0.1500 0.1500
0.1729 0.0630 0.0630 0.1426 0.1426 0.1402 0.1402 0.1199 0.1038 0.1038
0.0850 0.0641 0.0641 0.0078 0.0323 0.0323 0.0655 0.0498 0.0498 0.0073
0.0151 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347237.28513006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2895.87994860
PAW double counting = 57345175.50564872-57360120.41775005
entropy T*S EENTRO = 1.76006615
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6124978E+09 (-0.1402929E+05)
number of electron 686.7154333 magnetization
augmentation part 122.5871255 magnetization
Broyden mixing:
rms(total) = 0.14785E+04 rms(broyden)= 0.14785E+04
rms(prec ) = 0.14804E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2176
1.4535 0.9947 0.5221 0.5221 0.4668 0.4668 0.3653 0.3653 0.3553 0.3553
0.2833 0.2427 0.2427 0.2361 0.2361 0.1745 0.1504 0.1504 0.0700 0.0785
0.0785 0.1423 0.1423 0.1382 0.1382 0.0648 0.0648 0.1199 0.1060 0.1060
0.0319 0.0860 0.0610 0.0610 0.0647 0.0324 0.0324 0.0500 0.0500 0.0040
0.0051 0.0165 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347011.49462108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2899.23551285
PAW double counting = 56877006.50121368-56891908.43165201
entropy T*S EENTRO = 2.54714571
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) : 0.5013381E+09 (-0.3187536E+09)
number of electron 645.2084442 magnetization
augmentation part 91.1055116 magnetization
Broyden mixing:
rms(total) = 0.16702E+04 rms(broyden)= 0.16702E+04
rms(prec ) = 0.16720E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2147
1.4504 1.0164 0.5240 0.5240 0.4937 0.4937 0.3663 0.3663 0.3556 0.3556
0.2487 0.2487 0.2470 0.2470 0.2134 0.0702 0.0789 0.0789 0.1517 0.1517
0.1762 0.0646 0.0646 0.1408 0.1408 0.1393 0.1393 0.1051 0.1051 0.1177
0.0317 0.0317 0.0865 0.0105 0.0624 0.0624 0.0335 0.0335 0.0647 0.0509
0.0509 0.0101 0.0271 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347012.50619017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2907.41119076
PAW double counting = 56945645.81384223-56960537.29428409
entropy T*S EENTRO = 3.13514741
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.5942822E+09 (-0.9376466E+08)
number of electron 633.5080698 magnetization
augmentation part 78.0721117 magnetization
Broyden mixing:
rms(total) = 0.14979E+04 rms(broyden)= 0.14979E+04
rms(prec ) = 0.15000E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1970
1.3951 0.8215 0.5022 0.5022 0.4660 0.4660 0.3471 0.3471 0.2843 0.2843
0.2339 0.2339 0.1714 0.0805 0.0805 0.1524 0.1382 0.1382 0.0626 0.0985
0.0985 0.1181 0.1181 0.0480 0.0480 0.0875 0.0875 0.0561 0.0561 0.0260
0.0646 0.0646 0.0278 0.0278 0.0059 0.0426 0.0426 0.0266 0.0128 0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346971.95610947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2878.06268309
PAW double counting = 57358565.73366210-57373419.69342766
entropy T*S EENTRO = 3.41697310
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) : 0.3337523E+09 (-0.1651165E+05)
number of electron 706.5465835 magnetization
augmentation part 53.4935450 magnetization
Broyden mixing:
rms(total) = 0.19335E+04 rms(broyden)= 0.19335E+04
rms(prec ) = 0.19359E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1936
1.3946 0.8151 0.5031 0.5031 0.4758 0.4758 0.3423 0.3423 0.2746 0.2746
0.2283 0.2283 0.1419 0.1419 0.1716 0.1504 0.1369 0.1369 0.0722 0.0722
0.1200 0.1158 0.0506 0.0634 0.0634 0.0981 0.0343 0.0343 0.0722 0.0670
0.0670 0.0401 0.0401 0.0479 0.0479 0.0136 0.0136 0.0064 0.0251 0.0207
0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346680.53357877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2858.67493109
PAW double counting = 60213815.27285390-60228633.63121977
entropy T*S EENTRO = 3.57784782
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) : 0.8040823E+08 (-0.1277252E+05)
number of electron 650.7221340 magnetization
augmentation part 59.4970054 magnetization
Broyden mixing:
rms(total) = 0.15911E+04 rms(broyden)= 0.15911E+04
rms(prec ) = 0.15935E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
1.3936 0.8348 0.4983 0.4983 0.4816 0.4816 0.3415 0.3415 0.2756 0.2756
0.2300 0.2300 0.1251 0.1251 0.0598 0.0598 0.1525 0.1525 0.1542 0.1542
0.0609 0.0609 0.0738 0.0738 0.1492 0.1171 0.1171 0.0334 0.0851 0.0851
0.0462 0.0462 0.0660 0.0660 0.0077 0.0162 0.0162 0.0395 0.0395 0.0304
0.0161 0.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346328.97077982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2925.75409570
PAW double counting = 59392398.44549493-59407189.69343595
entropy T*S EENTRO = 3.66936772
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.5641387E+09 (-0.2950694E+08)
number of electron 649.5765801 magnetization
augmentation part 59.1290495 magnetization
Broyden mixing:
rms(total) = 0.16189E+04 rms(broyden)= 0.16189E+04
rms(prec ) = 0.16212E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1952
1.3990 0.8699 0.5031 0.5031 0.4715 0.4715 0.3334 0.3334 0.2742 0.2742
0.2380 0.2380 0.2008 0.2008 0.1780 0.0883 0.0883 0.1359 0.1359 0.1498
0.1378 0.0594 0.0594 0.0609 0.0609 0.1172 0.1073 0.1073 0.0341 0.0818
0.0818 0.0448 0.0448 0.0669 0.0669 0.0084 0.0148 0.0148 0.0139 0.0169
0.0363 0.0363 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346366.09804923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2874.95533590
PAW double counting = 58234203.06042103-58249089.45521557
entropy T*S EENTRO = 3.76091655
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.3623316E+09 (-0.1585306E+05)
number of electron 625.3127523 magnetization
augmentation part 52.2960490 magnetization
Broyden mixing:
rms(total) = 0.17778E+04 rms(broyden)= 0.17778E+04
rms(prec ) = 0.17799E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1945
1.3985 0.8728 0.5013 0.5013 0.4739 0.4739 0.3321 0.3321 0.2762 0.2762
0.2159 0.2159 0.2362 0.2362 0.0924 0.1750 0.0936 0.0936 0.0768 0.0768
0.1487 0.1487 0.1494 0.1205 0.1205 0.0393 0.0393 0.1197 0.1056 0.1056
0.0469 0.0469 0.0607 0.0607 0.0678 0.0678 0.0078 0.0415 0.0164 0.0164
0.0279 0.0279 0.0073 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346441.54724804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2873.61031109
PAW double counting = 57880008.29384165-57894919.34030284
entropy T*S EENTRO = 3.23100718
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.3819902E+09 (-0.8396295E+08)
number of electron 643.9117985 magnetization
augmentation part 53.3652074 magnetization
Broyden mixing:
rms(total) = 0.15809E+04 rms(broyden)= 0.15809E+04
rms(prec ) = 0.15834E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1756
1.3937 0.6180 0.5227 0.5227 0.3712 0.3712 0.2490 0.2490 0.1797 0.2287
0.2287 0.1259 0.1259 0.1384 0.1384 0.1505 0.1505 0.0610 0.0610 0.0659
0.0659 0.1259 0.1259 0.0381 0.0984 0.0737 0.0737 0.0291 0.0291 0.0366
0.0366 0.0677 0.0677 0.0050 0.0520 0.0428 0.0428 0.0354 0.0138 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345987.83122298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2848.50438564
PAW double counting = 57172218.11723106-57187137.00707559
entropy T*S EENTRO = 3.72084579
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) : 0.4768909E+09 (-0.1821283E+05)
number of electron 654.2055683 magnetization
augmentation part 145.1216053 magnetization
Broyden mixing:
rms(total) = 0.16700E+04 rms(broyden)= 0.16700E+04
rms(prec ) = 0.16720E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1734
1.3791 0.6090 0.5369 0.5369 0.3647 0.3647 0.2519 0.2519 0.1683 0.2288
0.2288 0.1286 0.1286 0.1473 0.1473 0.0692 0.0692 0.0567 0.0567 0.0472
0.1386 0.1386 0.1260 0.1260 0.0925 0.0925 0.1040 0.0933 0.0497 0.0497
0.0580 0.0580 0.0234 0.0234 0.0061 0.0383 0.0383 0.0300 0.0300 0.0134
0.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347036.13417823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2893.65616085
PAW double counting = 62496383.58834095-62511244.28673531
entropy T*S EENTRO = 3.80306544
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.7964935E+07 (-0.8196280E+06)
number of electron 706.9565638 magnetization
augmentation part 127.9622263 magnetization
Broyden mixing:
rms(total) = 0.18779E+04 rms(broyden)= 0.18779E+04
rms(prec ) = 0.18800E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1710
1.3788 0.6085 0.5374 0.5374 0.3660 0.3660 0.2515 0.2515 0.2292 0.2292
0.1301 0.1301 0.1147 0.1585 0.1585 0.0868 0.1409 0.1409 0.1220 0.1220
0.0682 0.0682 0.0505 0.0505 0.1047 0.0945 0.0945 0.0610 0.0610 0.0320
0.0911 0.0573 0.0573 0.0220 0.0220 0.0026 0.0499 0.0433 0.0296 0.0296
0.0125 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347342.69384816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2894.00211791
PAW double counting = 62728575.06552597-62743509.98900153
entropy T*S EENTRO = 1.52065791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.3839558E+09 (-0.1449560E+05)
number of electron 656.7184267 magnetization
augmentation part 140.7546206 magnetization
Broyden mixing:
rms(total) = 0.16682E+04 rms(broyden)= 0.16682E+04
rms(prec ) = 0.16703E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1693
1.3784 0.5986 0.5427 0.5427 0.3643 0.3643 0.2510 0.2510 0.1358 0.2292
0.2292 0.1230 0.1230 0.0798 0.0862 0.0862 0.1593 0.1593 0.0544 0.0544
0.1415 0.1415 0.1261 0.1261 0.0422 0.1047 0.0972 0.0972 0.0565 0.0565
0.0903 0.0579 0.0579 0.0250 0.0250 0.0049 0.0556 0.0390 0.0390 0.0274
0.0274 0.0118 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347070.17072470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.65751745
PAW double counting = 62593892.94855253-62608735.17622392
entropy T*S EENTRO = 0.11570095
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.4012490E+10 (-0.2467046E+08)
number of electron 634.6042879 magnetization
augmentation part 123.3613927 magnetization
Broyden mixing:
rms(total) = 0.16811E+04 rms(broyden)= 0.16811E+04
rms(prec ) = 0.16831E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1689
1.3779 0.5966 0.5451 0.5451 0.3641 0.3641 0.2514 0.2514 0.1638 0.2314
0.2314 0.1244 0.1244 0.1017 0.1017 0.1601 0.1601 0.1442 0.1442 0.1340
0.1340 0.0548 0.0548 0.1191 0.0545 0.0545 0.0357 0.0591 0.0591 0.0983
0.0853 0.0853 0.0256 0.0256 0.0691 0.0562 0.0562 0.0584 0.0020 0.0359
0.0359 0.0283 0.0130 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346869.16859500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2894.19478364
PAW double counting = 62458918.16824095-62473743.93105208
entropy T*S EENTRO = 0.02501213
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.3673277E+10 (-0.1771958E+05)
number of electron 662.4104595 magnetization
augmentation part 159.2637556 magnetization
Broyden mixing:
rms(total) = 0.15431E+04 rms(broyden)= 0.15431E+04
rms(prec ) = 0.15455E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1413
1.1349 0.6675 0.3537 0.3537 0.2712 0.2712 0.1248 0.1186 0.1186 0.1067
0.1067 0.1555 0.1555 0.1560 0.1560 0.0637 0.0637 0.1237 0.1237 0.1056
0.0833 0.0833 0.0939 0.0939 0.0390 0.0530 0.0530 0.0383 0.0383 0.0547
0.0547 0.0504 0.0504 0.0379 0.0379 0.0009 0.0221 0.0113 0.0113 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346903.08627121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2876.73363653
PAW double counting = 62410332.41427515-62425201.53915409
entropy T*S EENTRO = 0.00728853
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3145004E+09 (-0.4485399E+05)
number of electron 720.9259780 magnetization
augmentation part 162.2597439 magnetization
Broyden mixing:
rms(total) = 0.19393E+04 rms(broyden)= 0.19393E+04
rms(prec ) = 0.19412E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1425
1.0559 0.7071 0.3472 0.3472 0.3106 0.3106 0.1408 0.1408 0.1797 0.1797
0.1164 0.1164 0.1438 0.1438 0.1441 0.1441 0.0685 0.0642 0.0642 0.0941
0.0941 0.1028 0.0950 0.0950 0.0390 0.0390 0.0390 0.0390 0.0506 0.0506
0.0613 0.0613 0.0044 0.0555 0.0404 0.0404 0.0448 0.0234 0.0234 0.0134
0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346868.84798837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2896.28791681
PAW double counting = 61968120.64015628-61983343.14335344
entropy T*S EENTRO = 0.03940835
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1226366E+08 (-0.1878994E+06)
number of electron 676.3055127 magnetization
augmentation part 164.7278376 magnetization
Broyden mixing:
rms(total) = 0.18367E+04 rms(broyden)= 0.18367E+04
rms(prec ) = 0.18386E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1414
1.0551 0.7098 0.3427 0.3427 0.3154 0.3154 0.1509 0.1509 0.1901 0.1901
0.1154 0.1154 0.1410 0.1410 0.1443 0.1443 0.0739 0.0739 0.0940 0.0940
0.1116 0.0933 0.0933 0.0470 0.0588 0.0588 0.0374 0.0374 0.0279 0.0279
0.0637 0.0637 0.0654 0.0504 0.0504 0.0379 0.0379 0.0023 0.0231 0.0231
0.0134 0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347137.62105830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2955.79176104
PAW double counting = 62947548.64766991-62962510.12480525
entropy T*S EENTRO = 0.03051192
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.4015022E+10 (-0.2140924E+07)
number of electron 667.8903026 magnetization
augmentation part 132.7315685 magnetization
Broyden mixing:
rms(total) = 0.20112E+04 rms(broyden)= 0.20112E+04
rms(prec ) = 0.20130E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1416
1.0302 0.7157 0.3343 0.3343 0.3234 0.3234 0.1442 0.1442 0.1368 0.1792
0.1792 0.1062 0.1062 0.1433 0.1433 0.1150 0.1150 0.1223 0.1223 0.1258
0.1258 0.1099 0.0902 0.0902 0.0510 0.0510 0.0571 0.0571 0.0395 0.0395
0.0373 0.0373 0.0688 0.0558 0.0558 0.0046 0.0396 0.0396 0.0245 0.0245
0.0251 0.0135 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347166.21379326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2919.71930357
PAW double counting = 63135876.66288759-63150750.45421417
entropy T*S EENTRO = -0.00654400
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.2550171E+10 (-0.1875816E+06)
number of electron 670.6158890 magnetization
augmentation part 134.3484065 magnetization
Broyden mixing:
rms(total) = 0.20588E+04 rms(broyden)= 0.20588E+04
rms(prec ) = 0.20608E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1400
1.0151 0.7355 0.3407 0.3407 0.2312 0.2312 0.2223 0.2223 0.1372 0.1345
0.1345 0.1166 0.1166 0.1310 0.1310 0.1401 0.1401 0.1595 0.1226 0.1226
0.0569 0.0569 0.0528 0.1144 0.1144 0.0698 0.0698 0.0893 0.0893 0.0360
0.0360 0.0429 0.0429 0.0694 0.0580 0.0580 0.0045 0.0407 0.0352 0.0300
0.0105 0.0149 0.0249 0.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347238.78708488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2920.12690140
PAW double counting = 63419676.21462728-63434568.65922337
entropy T*S EENTRO = -0.00459047
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.6001037E+10 (-0.2013855E+06)
number of electron 657.7290661 magnetization
augmentation part 120.4294899 magnetization
Broyden mixing:
rms(total) = 0.17972E+04 rms(broyden)= 0.17972E+04
rms(prec ) = 0.17994E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1456
1.0391 0.7153 0.3154 0.3154 0.3000 0.3000 0.1727 0.1727 0.1512 0.1512
0.1365 0.1707 0.1707 0.1685 0.1260 0.1260 0.0829 0.0829 0.1240 0.0612
0.0670 0.0670 0.0495 0.0495 0.1131 0.0783 0.0783 0.0797 0.0797 0.0533
0.0533 0.0122 0.0290 0.0290 0.0317 0.0297 0.0051 0.0150 0.0108 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347604.30997304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2932.99986698
PAW double counting = 63119935.80346164-63134990.67256105
entropy T*S EENTRO = -0.03155452
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1943810E+11 (-0.5491818E+06)
number of electron 668.1619326 magnetization
augmentation part 171.6178993 magnetization
Broyden mixing:
rms(total) = 0.18828E+04 rms(broyden)= 0.18828E+04
rms(prec ) = 0.18847E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1486
1.0413 0.7149 0.3166 0.3166 0.2923 0.2923 0.2624 0.2624 0.1648 0.1376
0.1376 0.1691 0.1691 0.1688 0.1017 0.1388 0.1388 0.0768 0.0768 0.1192
0.1192 0.0766 0.0766 0.0459 0.0459 0.0224 0.0858 0.0771 0.0771 0.0568
0.0568 0.0566 0.0566 0.0283 0.0283 0.0291 0.0040 0.0055 0.0191 0.0126
0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347326.47906750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2921.67866893
PAW double counting = 62794910.72997030-62809924.43623555
entropy T*S EENTRO = -0.05446918
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.1998705E+11 (-0.9614119E+08)
number of electron 737.0864695 magnetization
augmentation part 183.2987380 magnetization
Broyden mixing:
rms(total) = 0.12854E+04 rms(broyden)= 0.12854E+04
rms(prec ) = 0.12878E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
1.0299 0.7199 0.3141 0.3141 0.2463 0.2463 0.3176 0.3176 0.2932 0.2932
0.1397 0.1193 0.1193 0.1486 0.1486 0.1559 0.1559 0.1584 0.1413 0.1208
0.1208 0.1103 0.0602 0.0602 0.0433 0.0433 0.0334 0.0772 0.0772 0.0565
0.0565 0.0381 0.0381 0.0479 0.0479 0.0060 0.0304 0.0039 0.0139 0.0139
0.0131 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347418.48643098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2922.12875336
PAW double counting = 62452248.48169954-62467365.63218249
entropy T*S EENTRO = -0.03760414
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1585919E+09 (-0.6600233E+08)
number of electron 678.0747679 magnetization
augmentation part 179.6443718 magnetization
Broyden mixing:
rms(total) = 0.19048E+04 rms(broyden)= 0.19048E+04
rms(prec ) = 0.19066E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
1.0358 0.7252 0.3251 0.3251 0.3265 0.3265 0.2935 0.2935 0.2436 0.2436
0.1914 0.1914 0.1351 0.1549 0.1549 0.1558 0.0968 0.0968 0.1391 0.1208
0.1208 0.1231 0.0716 0.0742 0.0742 0.0491 0.0491 0.0477 0.0477 0.0761
0.0761 0.0568 0.0568 0.0572 0.0572 0.0133 0.0300 0.0214 0.0214 0.0054
0.0090 0.0111 0.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346316.60081938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2947.92083437
PAW double counting = 62252221.21163686-62267318.97378012
entropy T*S EENTRO = 0.02065089
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.8635057E+12 (-0.3551525E+12)
number of electron 825.7866141 magnetization
augmentation part 282.5157022 magnetization
Broyden mixing:
rms(total) = 0.92752E+03 rms(broyden)= 0.92751E+03
rms(prec ) = 0.92991E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1583
1.0782 0.6896 0.3496 0.3078 0.3078 0.3284 0.3284 0.2902 0.2902 0.2201
0.2201 0.1547 0.1385 0.1788 0.1788 0.1489 0.1489 0.1075 0.1075 0.1274
0.1274 0.1174 0.0591 0.0591 0.0941 0.0941 0.0884 0.0884 0.0571 0.0571
0.0405 0.0405 0.0533 0.0533 0.0206 0.0542 0.0486 0.0038 0.0038 0.0269
0.0269 0.0230 0.0114 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345636.52465120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2893.82384489
PAW double counting = 62032169.95699219-62047140.87752362
entropy T*S EENTRO = 0.00625521
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.8636483E+12 (-0.2038235E+07)
number of electron 678.8206947 magnetization
augmentation part 190.4766798 magnetization
Broyden mixing:
rms(total) = 0.19832E+04 rms(broyden)= 0.19832E+04
rms(prec ) = 0.19849E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1432
1.1430 0.4220 0.2963 0.2502 0.2502 0.2144 0.2144 0.2309 0.2309 0.2097
0.2097 0.1336 0.1608 0.1608 0.1656 0.1263 0.1263 0.1224 0.1224 0.0745
0.0745 0.0600 0.0951 0.0752 0.0752 0.0657 0.0657 0.0371 0.0371 0.0246
0.0644 0.0471 0.0340 0.0340 0.0004 0.0234 0.0151 0.0151 0.0073 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345689.66328741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3003.47467117
PAW double counting = 61928421.71742363-61943441.00324064
entropy T*S EENTRO = -0.04356404
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.8236007E+08 (-0.9032305E+08)
number of electron 763.2823155 magnetization
augmentation part 436.8100964 magnetization
Broyden mixing:
rms(total) = 0.24247E+04 rms(broyden)= 0.24247E+04
rms(prec ) = 0.24253E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1442
1.1708 0.4568 0.2904 0.2904 0.2575 0.2383 0.2383 0.2354 0.2354 0.2072
0.2072 0.1693 0.1693 0.1208 0.1558 0.1262 0.1262 0.0985 0.0985 0.0739
0.0739 0.0582 0.0960 0.0435 0.0435 0.0754 0.0754 0.0668 0.0668 0.0681
0.0434 0.0434 0.0179 0.0517 0.0332 0.0332 0.0000 0.0167 0.0167 0.0113
0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -348205.39387687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3054.18099723
PAW double counting = 56612144.59234637-56627910.28348589
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.1891235E+09 (-0.7604193E+06)
number of electron 691.9526771 magnetization
augmentation part 403.1058050 magnetization
Broyden mixing:
rms(total) = 0.22359E+04 rms(broyden)= 0.22359E+04
rms(prec ) = 0.22366E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1442
1.1863 0.4757 0.3058 0.3058 0.2060 0.2060 0.2668 0.2381 0.2381 0.2381
0.2381 0.1187 0.1676 0.1676 0.1565 0.0799 0.0799 0.1050 0.1050 0.1181
0.1181 0.0533 0.0503 0.0503 0.0889 0.0889 0.0924 0.0693 0.0693 0.0645
0.0624 0.0624 0.0140 0.0140 0.0342 0.0342 0.0009 0.0217 0.0217 0.0149
0.0149 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -348954.42451233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3126.70351353
PAW double counting = 55642345.26914445-55658364.43236952
entropy T*S EENTRO = 0.02206570
eigenvalues EBANDS = -37572128.73073084
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37559173.27383433 eV
energy without entropy =-37559173.29590002 energy(sigma->0) =-37559173.28118956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1373208E+09 (-0.4153458E+05)
number of electron 680.7122873 magnetization
augmentation part 397.9156666 magnetization
Broyden mixing:
rms(total) = 0.22627E+04 rms(broyden)= 0.22627E+04
rms(prec ) = 0.22637E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
1.1860 0.4779 0.2978 0.2978 0.2781 0.2067 0.2067 0.2390 0.2390 0.2332
0.2332 0.1715 0.1715 0.1187 0.1160 0.1160 0.1542 0.1327 0.1327 0.1112
0.1112 0.0698 0.0698 0.0596 0.0838 0.0838 0.0901 0.0662 0.0662 0.0694
0.0694 0.0224 0.0141 0.0234 0.0234 0.0457 0.0338 0.0338 0.0007 0.0177
0.0177 0.0116 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -349308.47696264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3072.31873926
PAW double counting = 55160106.99551491-55176116.20787053
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1702823E+07 (-0.1129656E+06)
number of electron 680.8798183 magnetization
augmentation part 400.5420891 magnetization
Broyden mixing:
rms(total) = 0.21895E+04 rms(broyden)= 0.21895E+04
rms(prec ) = 0.21903E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1438
1.1950 0.4835 0.3161 0.3161 0.2816 0.2302 0.2302 0.2365 0.2365 0.1674
0.1674 0.1693 0.1693 0.1453 0.1453 0.1263 0.1263 0.1544 0.0999 0.0999
0.1300 0.1300 0.0581 0.0797 0.0797 0.0931 0.0416 0.0416 0.0348 0.0683
0.0683 0.0677 0.0677 0.0515 0.0376 0.0376 0.0326 0.0326 0.0003 0.0132
0.0132 0.0137 0.0137 0.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -349016.99827152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3058.71508995
PAW double counting = 54989677.25076393-55005614.69256133
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.5977024E+08 (-0.2037104E+07)
number of electron 694.8125386 magnetization
augmentation part 400.2572489 magnetization
Broyden mixing:
rms(total) = 0.23326E+04 rms(broyden)= 0.23326E+04
rms(prec ) = 0.23334E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1231
0.3443 0.3443 0.3716 0.3716 0.3264 0.2439 0.2848 0.1664 0.2015 0.2015
0.1167 0.1167 0.1449 0.1449 0.0944 0.1359 0.1359 0.1240 0.1240 0.0857
0.0857 0.0971 0.0342 0.0342 0.0648 0.0648 0.0325 0.0325 0.0640 0.0640
0.0129 0.0129 0.0554 0.0081 0.0149 0.0261 0.0261 0.0461 0.0342 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -349071.61803034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3057.79585952
PAW double counting = 54625102.59160918-54641161.47109651
entropy T*S EENTRO = 0.00579799
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.6314219E+08 (-0.1054912E+08)
number of electron 727.8557651 magnetization
augmentation part 412.2165365 magnetization
Broyden mixing:
rms(total) = 0.27175E+04 rms(broyden)= 0.27175E+04
rms(prec ) = 0.27181E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1233
0.3574 0.3574 0.3700 0.3700 0.3487 0.2387 0.1666 0.2009 0.2009 0.2108
0.2108 0.1160 0.1160 0.1472 0.1472 0.0944 0.1338 0.1338 0.1240 0.0776
0.0776 0.0952 0.0952 0.0345 0.0345 0.0331 0.0331 0.0637 0.0637 0.0601
0.0601 0.0593 0.0147 0.0147 0.0272 0.0272 0.0084 0.0160 0.0442 0.0343
0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347886.65961936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3035.25990656
PAW double counting = 62751932.57880991-62768481.22451359
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -50278080.59104330
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50264678.31160717 eV
energy without entropy =-50264678.31740508 energy(sigma->0) =-50264678.31353981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.3897823E+08 (-0.3077477E+05)
number of electron 767.9013430 magnetization
augmentation part 476.2764711 magnetization
Broyden mixing:
rms(total) = 0.25613E+04 rms(broyden)= 0.25613E+04
rms(prec ) = 0.25619E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1230
0.3634 0.3634 0.3737 0.3737 0.3410 0.2277 0.1701 0.2417 0.1996 0.1996
0.2174 0.1214 0.1214 0.1458 0.1458 0.0941 0.1371 0.1371 0.0838 0.0838
0.1098 0.0996 0.0996 0.0343 0.0343 0.0339 0.0339 0.0703 0.0703 0.0599
0.0599 0.0526 0.0526 0.0139 0.0139 0.0083 0.0170 0.0261 0.0261 0.0335
0.0335 0.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347486.55119914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3069.61330085
PAW double counting = 63444549.30393052-63461313.89811242
entropy T*S EENTRO = -0.03607128
eigenvalues EBANDS = -11300068.39251583
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11286447.64161261 eV
energy without entropy =-11286447.60554133 energy(sigma->0) =-11286447.62958885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3523063E+07 (-0.1665658E+05)
number of electron 743.8260305 magnetization
augmentation part 446.1347904 magnetization
Broyden mixing:
rms(total) = 0.23580E+04 rms(broyden)= 0.23580E+04
rms(prec ) = 0.23585E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1234
0.3626 0.3626 0.3672 0.3672 0.3556 0.2326 0.2385 0.2385 0.1608 0.1931
0.1931 0.1245 0.1245 0.1581 0.1581 0.0949 0.1444 0.1444 0.0870 0.0870
0.1088 0.1088 0.1073 0.0342 0.0342 0.0356 0.0356 0.0760 0.0760 0.0626
0.0626 0.0618 0.0475 0.0475 0.0136 0.0136 0.0083 0.0262 0.0262 0.0169
0.0342 0.0342 0.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347847.95339863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3103.40811836
PAW double counting = 63592975.58090798-63609303.66375119
entropy T*S EENTRO = 0.01480437
eigenvalues EBANDS = -7777114.29550587
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7763384.58977028 eV
energy without entropy = -7763384.60457464 energy(sigma->0) = -7763384.59470507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3748
total energy-change (2. order) : 0.2981082E+06 (-0.4126942E+06)
number of electron 733.4261404 magnetization
augmentation part 420.5671396 magnetization
Broyden mixing:
rms(total) = 0.28736E+04 rms(broyden)= 0.28736E+04
rms(prec ) = 0.28742E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1212
0.3488 0.3488 0.3359 0.3359 0.2067 0.2724 0.2724 0.1679 0.1908 0.1908
0.2262 0.2106 0.2106 0.1290 0.1290 0.1713 0.1713 0.0913 0.0913 0.0913
0.0343 0.0343 0.0975 0.0975 0.0915 0.0915 0.0363 0.0363 0.0819 0.0649
0.0649 0.0505 0.0505 0.0111 0.0111 0.0512 0.0512 0.0079 0.0178 0.0178
0.0289 0.0359 0.0359 0.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -347974.72864209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3085.97909567
PAW double counting = 64578730.27428827-64595087.71811026
entropy T*S EENTRO = 0.02365802
eigenvalues EBANDS = -7478832.49434144
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7465276.34499712 eV
energy without entropy = -7465276.36865514 energy(sigma->0) = -7465276.35288313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.4829112E+08 (-0.1374976E+05)
number of electron 678.0239070 magnetization
augmentation part 385.7392292 magnetization
Broyden mixing:
rms(total) = 0.25448E+04 rms(broyden)= 0.25448E+04
rms(prec ) = 0.25454E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
0.6924 0.4493 0.3060 0.3060 0.2739 0.2739 0.2094 0.2094 0.1623 0.1623
0.1772 0.1772 0.1522 0.1522 0.1268 0.0547 0.0547 0.0921 0.0921 0.1038
0.0457 0.0457 0.0342 0.0799 0.0799 0.0419 0.0419 0.0688 0.0688 0.0645
0.0553 0.0553 0.0344 0.0344 0.0066 0.0107 0.0394 0.0394 0.0215 0.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -348055.65812756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3088.13695692
PAW double counting = 64804582.03160574-64820791.53727380
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -55770019.52020831
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55756394.22219443 eV
energy without entropy =-55756394.22799233 energy(sigma->0) =-55756394.22412706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 3916
total energy-change (2. order) : 0.4369272E+08 (-0.3331352E+07)
number of electron 735.7285721 magnetization
augmentation part 470.7534354 magnetization
Broyden mixing:
rms(total) = 0.29505E+04 rms(broyden)= 0.29505E+04
rms(prec ) = 0.29512E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1297
0.6105 0.5009 0.3057 0.3057 0.3179 0.3179 0.2308 0.2308 0.1626 0.1626
0.1675 0.1675 0.1382 0.1382 0.1491 0.0535 0.0535 0.1064 0.1064 0.0351
0.0442 0.0442 0.1052 0.0764 0.0764 0.0903 0.0456 0.0456 0.0706 0.0706
0.0629 0.0553 0.0553 0.0345 0.0345 0.0064 0.0108 0.0412 0.0412 0.0211
0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -345054.88931900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3169.34655181
PAW double counting = 46585435.83137169-46603788.63143479
entropy T*S EENTRO = 0.00718439
eigenvalues EBANDS = -12078237.63062474
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12063673.64721594 eV
energy without entropy =-12063673.65440034 energy(sigma->0) =-12063673.64961074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.1058440E+08 (-0.7191811E+05)
number of electron 819.5239544 magnetization
augmentation part 544.3322883 magnetization
Broyden mixing:
rms(total) = 0.28579E+04 rms(broyden)= 0.28579E+04
rms(prec ) = 0.28591E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1321
0.5932 0.3228 0.3228 0.3964 0.3964 0.3172 0.3172 0.1518 0.1518 0.2070
0.2070 0.1636 0.1636 0.1469 0.1469 0.1344 0.0537 0.0537 0.1026 0.1026
0.1141 0.0348 0.0439 0.0439 0.0981 0.0743 0.0743 0.0436 0.0436 0.0653
0.0653 0.0653 0.0576 0.0576 0.0366 0.0366 0.0065 0.0108 0.0393 0.0393
0.0211 0.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -346495.57389790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.88824389
PAW double counting = 51147771.53312023-51165921.15918655
entropy T*S EENTRO = 0.00579794
eigenvalues EBANDS = -1492691.03288906
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1479271.01975675 eV
energy without entropy = -1479271.02555469 energy(sigma->0) = -1479271.02168939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.7865251E+09 (-0.1252969E+08)
number of electron 726.9518477 magnetization
augmentation part 418.8978298 magnetization
Broyden mixing:
rms(total) = 0.31612E+04 rms(broyden)= 0.31612E+04
rms(prec ) = 0.31617E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1327
0.6310 0.3387 0.3387 0.3639 0.3639 0.3507 0.3507 0.2094 0.2094 0.1609
0.1609 0.1329 0.1329 0.1597 0.1597 0.1323 0.1323 0.1010 0.1010 0.1105
0.0548 0.0548 0.0343 0.0468 0.0468 0.0742 0.0742 0.0397 0.0397 0.0712
0.0712 0.0654 0.0654 0.0549 0.0549 0.0381 0.0381 0.0060 0.0111 0.0421
0.0373 0.0202 0.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -348150.30278737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3379.13298369
PAW double counting = 55142774.99784841-55161438.95222989
entropy T*S EENTRO = 0.03303410
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.5663901E+09 (-0.1130141E+06)
number of electron 675.1794772 magnetization
augmentation part 424.3262994 magnetization
Broyden mixing:
rms(total) = 0.23720E+04 rms(broyden)= 0.23720E+04
rms(prec ) = 0.23729E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1418
0.8463 0.3420 0.3420 0.4154 0.4154 0.3542 0.3542 0.2338 0.2338 0.1908
0.1908 0.1437 0.1437 0.1246 0.1246 0.1440 0.1353 0.1353 0.0995 0.0995
0.0527 0.0431 0.0431 0.0451 0.0451 0.1120 0.0732 0.0732 0.0415 0.0415
0.0673 0.0673 0.0670 0.0670 0.0586 0.0586 0.0369 0.0369 0.0069 0.0107
0.0383 0.0383 0.0232 0.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -349267.23865002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3327.80348003
PAW double counting = 57547044.36834283-57565224.67439219
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2956
total energy-change (2. order) :-0.2818606E+10 (-0.3341608E+07)
number of electron 738.7462629 magnetization
augmentation part 364.5341537 magnetization
Broyden mixing:
rms(total) = 0.32514E+04 rms(broyden)= 0.32514E+04
rms(prec ) = 0.32520E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1448
0.9985 0.3616 0.3616 0.4480 0.4480 0.3212 0.2429 0.2429 0.1751 0.1885
0.1885 0.1938 0.1118 0.0578 0.0578 0.1017 0.1017 0.1154 0.1154 0.0365
0.0878 0.0878 0.0551 0.0551 0.0942 0.0697 0.0697 0.0766 0.0561 0.0561
0.0384 0.0384 0.0410 0.0304 0.0304 0.0025 0.0019 0.0145 0.0082 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -348713.91030550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3332.33409951
PAW double counting = 54536166.54327459-54555024.30560552
entropy T*S EENTRO = 0.00581731
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.2111666E+10 (-0.1886426E+06)
number of electron 777.3702856 magnetization
augmentation part 428.8357276 magnetization
Broyden mixing:
rms(total) = 0.21396E+04 rms(broyden)= 0.21396E+04
rms(prec ) = 0.21402E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1806
2.0987 0.5150 0.4249 0.4249 0.3446 0.3446 0.2276 0.3239 0.2457 0.2457
0.1884 0.1884 0.1990 0.1107 0.1212 0.1212 0.1032 0.1032 0.0558 0.0558
0.0370 0.0877 0.0877 0.0914 0.0534 0.0534 0.0697 0.0697 0.0759 0.0577
0.0577 0.0065 0.0065 0.0005 0.0383 0.0383 0.0410 0.0298 0.0298 0.0168
0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -338735.17530361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3285.64916401
PAW double counting = 29428109.00772956-29450796.00522706
entropy T*S EENTRO = 0.00312544
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) : 0.4571127E+10 (-0.4910335E+07)
number of electron 755.2892868 magnetization
augmentation part 385.5283889 magnetization
Broyden mixing:
rms(total) = 0.27226E+04 rms(broyden)= 0.27226E+04
rms(prec ) = 0.27231E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1969
2.2572 0.6319 0.6319 0.4252 0.4252 0.3228 0.3228 0.2405 0.3220 0.2486
0.2486 0.1884 0.1884 0.1987 0.1106 0.1034 0.1034 0.1201 0.1201 0.0561
0.0561 0.0371 0.0875 0.0875 0.0530 0.0530 0.0698 0.0698 0.0881 0.0757
0.0587 0.0587 0.0380 0.0380 0.0407 0.0298 0.0298 0.0030 0.0030 0.0005
0.0165 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 255961.72163290
-Hartree energ DENC = -335864.22977506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3497.65560742
PAW double counting = 13503137.14024154-13530442.25131632
entropy T*S EENTRO = -0.04952403
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 3850 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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