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 2023.09.07 20:31:57
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- 151 1.65 40 2.38 4 2.38
2 0.040 0.951 0.329- 4 2.38 24 2.38
3 0.915 0.826 0.246- 68 1.78 24 2.36 7 2.36 63 2.38 31 2.38
4 0.197 0.982 0.287- 151 1.35 29 2.36 12 2.36 2 2.38 1 2.38
5 0.665 0.576 0.246- 10 2.36 25 2.36 8 2.38 64 2.38 117 2.47
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- 68 1.45 184 1.64 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.607 0.204- 5 2.38 6 2.38 117 2.65
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
11 0.290 0.201 0.329- 105 0.64 127 2.08 111 2.33 38 2.38 28 2.38
12 0.165 0.076 0.246- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.478 0.138 0.246- 154 0.90 145 1.86 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- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.384 0.920 0.204- 116 1.43 148 1.54 29 2.38 39 2.38
17 0.603 0.763 0.246- 108 0.66 95 1.69 76 1.77 46 2.36 25 2.36 63 2.38 48 2.38
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- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.103 0.263 0.246- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.357 0.287- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.232 0.204- 20 2.38 57 2.38
23 0.009 0.045 0.204- 12 2.38 15 2.38
24 0.884 0.920 0.287- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.634 0.670 0.287- 183 0.61 193 0.71 95 1.86 17 2.36 5 2.36 47 2.38 32 2.38 108 2.69
26 0.384 0.420 0.287- 130 1.20 52 2.36 35 2.36 53 2.38 34 2.38
27 0.259 0.295 0.204- 20 2.38 35 2.38 111 2.47
28 0.134 0.170 0.287- 127 0.62 105 2.28 111 2.36 20 2.36 12 2.36 59 2.38 11 2.38
29 0.228 0.888 0.246- 116 1.96 45 2.36 4 2.36 16 2.38 31 2.38
30 0.103 0.763 0.329- 184 1.45 45 2.38 7 2.38
31 0.072 0.857 0.204- 3 2.38 29 2.38
32 0.790 0.701 0.329- 7 2.38 25 2.38
33 0.853 0.513 0.329- 10 2.38 18 2.38
34 0.540 0.451 0.329- 178 1.28 114 1.53 10 2.38 26 2.38
35 0.415 0.326 0.246- 26 2.36 38 2.36 37 2.38 27 2.38 111 2.39
36 0.603 0.263 0.329- 145 2.09 58 2.38 38 2.38
37 0.572 0.357 0.204- 9 2.38 35 2.38 109 2.75 117 2.80
38 0.447 0.232 0.287- 145 1.62 111 2.00 13 2.36 35 2.36 11 2.38 36 2.38
39 0.540 0.951 0.246- 180 0.62 148 1.73 40 2.36 46 2.36 42 2.38 16 2.38 116 2.52
40 0.509 0.045 0.287- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.728 0.888 0.329- 24 2.38 46 2.38 121 2.83
42 0.697 0.982 0.204- 15 2.38 39 2.38
43 0.415 0.826 0.329- 121 1.34 163 1.69 45 2.38 46 2.38
44 0.290 0.701 0.246- 69 1.51 45 2.36 19 2.36 50 2.38 48 2.38
45 0.259 0.795 0.287- 29 2.36 44 2.36 43 2.38 30 2.38 116 2.52
46 0.572 0.857 0.287- 121 1.78 76 2.02 17 2.36 39 2.36 41 2.38 43 2.38 108 2.52
47 0.478 0.638 0.329- 19 2.38 25 2.38 122 2.60
48 0.447 0.732 0.204- 133 1.68 44 2.38 17 2.38 108 2.76
49 0.165 0.576 0.329- 18 2.38 19 2.38
50 0.134 0.670 0.204- 69 1.06 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- 130 1.46 26 2.38 21 2.38
54 0.197 0.482 0.204- 74 2.26 52 2.38 51 2.38
55 0.915 0.326 0.329- 198 0.99 58 2.38 21 2.38
56 0.884 0.420 0.204- 9 2.38 51 2.38
57 0.790 0.201 0.246- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.759 0.295 0.287- 164 0.54 57 2.36 9 2.36 36 2.38 55 2.38
59 0.978 0.138 0.329- 28 2.38 62 2.38
60 0.665 0.076 0.329- 40 2.38 62 2.38
61 0.634 0.170 0.204- 153 1.74 182 1.83 13 2.38 57 2.38
62 0.822 0.107 0.287- 194 0.87 57 2.36 15 2.36 60 2.38 59 2.38
63 0.759 0.795 0.204- 108 1.75 17 2.38 3 2.38
64 0.509 0.545 0.204- 133 2.27 52 2.38 5 2.38 117 2.58
65 0.188 0.723 0.588-
66 0.223 0.873 0.341-
67 0.057 0.409 0.563-
68 0.957 0.806 0.296- 7 1.45 3 1.78
69 0.211 0.663 0.215- 50 1.06 44 1.51
70 0.038 0.087 0.401-
71 0.525 0.397 0.905-
72 0.003 0.890 0.576-
73 0.269 0.635 0.944-
74 0.125 0.511 0.144- 54 2.26
75 0.339 0.986 0.735-
76 0.484 0.763 0.275- 17 1.77 46 2.02 121 2.08
77 0.684 0.489 0.955- 107 0.90
78 0.591 0.996 0.145-
79 0.720 0.601 0.146-
80 0.847 0.076 0.691- 82 0.92
81 0.358 0.758 0.535- 119 1.03 103 1.66
82 0.911 0.092 0.678- 80 0.92
83 0.118 0.683 0.972-
84 0.262 0.560 0.662-
85 0.816 0.545 0.849-
86 0.052 0.753 0.921-
87 0.348 0.077 0.079-
88 0.315 0.955 0.503- 216 0.56
89 0.301 0.507 0.131-
90 0.713 0.236 0.673-
91 0.723 0.639 0.090-
92 0.212 0.152 0.146- 197 1.02
93 0.838 0.568 0.122-
94 0.050 0.134 0.886- 144 1.63
95 0.697 0.762 0.283- 108 1.67 17 1.69 25 1.86
96 0.540 0.527 0.445- 138 1.80
97 0.726 0.631 0.625-
98 0.793 0.128 0.795-
99 0.688 0.302 0.496-
100 0.668 0.847 0.100-
101 0.393 0.270 0.426-
102 0.671 0.951 0.463- 120 2.01
103 0.302 0.819 0.512- 119 0.65 81 1.66
104 0.577 0.470 0.582-
105 0.250 0.209 0.339- 11 0.64 127 2.13 28 2.28 111 2.72
106 0.825 0.730 0.130-
107 0.737 0.509 0.937- 77 0.90
108 0.648 0.780 0.237- 17 0.66 95 1.67 63 1.75 46 2.52 25 2.69 48 2.76
109 0.657 0.386 0.127- 37 2.75
110 0.145 0.585 0.897-
111 0.303 0.217 0.259- 127 1.75 38 2.00 11 2.33 28 2.36 35 2.39 27 2.47 105 2.72
112 0.898 0.828 0.373- 124 2.55
113 0.112 0.728 0.658-
114 0.485 0.397 0.360- 178 1.23 34 1.53 130 2.28
115 0.493 0.452 0.817- 123 1.08 196 1.35 146 1.43
116 0.371 0.864 0.233- 16 1.43 29 1.96 148 2.32 45 2.52 39 2.52
117 0.683 0.492 0.190- 162 0.94 5 2.47 64 2.58 8 2.65 37 2.80
118 0.994 0.004 0.911-
119 0.318 0.796 0.524- 103 0.65 81 1.03
120 0.640 0.848 0.453- 102 2.01
121 0.516 0.811 0.332- 43 1.34 46 1.78 76 2.08 41 2.83
122 0.491 0.697 0.401- 141 1.39 47 2.60
123 0.496 0.501 0.832- 115 1.08 146 1.99
124 0.914 0.949 0.405- 112 2.55
125 0.188 0.159 0.044-
126 0.922 0.330 0.664-
127 0.181 0.178 0.281- 28 0.62 111 1.75 11 2.08 105 2.13
128 0.879 0.028 0.485- 160 1.08
129 0.923 0.902 0.627- 150 1.09
130 0.341 0.390 0.317- 26 1.20 53 1.46 114 2.28
131 0.338 0.883 0.622-
132 0.727 0.458 0.430-
133 0.508 0.661 0.205- 48 1.68 64 2.27
134 0.186 0.328 0.656-
135 0.491 0.718 0.559-
136 0.420 0.059 0.452-
137 0.748 0.256 0.596- 170 1.11
138 0.615 0.467 0.469- 96 1.80
139 0.892 0.442 0.548-
140 0.369 0.290 0.769-
141 0.454 0.721 0.438- 122 1.39
142 0.243 0.613 0.487-
143 0.050 0.291 0.499-
144 0.968 0.152 0.922- 94 1.63
145 0.531 0.178 0.295- 38 1.62 13 1.86 36 2.09
146 0.605 0.446 0.810- 115 1.43 123 1.99
147 0.158 0.823 0.444-
148 0.507 0.930 0.196- 16 1.54 39 1.73 116 2.32
149 0.422 0.118 0.506-
150 0.847 0.915 0.640- 129 1.09
151 0.234 0.032 0.315- 4 1.35 1 1.65
152 0.942 0.968 0.691-
153 0.626 0.256 0.191- 61 1.74
154 0.482 0.174 0.228- 13 0.90
155 0.186 0.876 0.303-
156 0.194 0.688 0.091-
157 0.074 0.782 0.571-
158 0.537 0.933 0.383-
159 0.212 0.685 0.488-
160 0.893 0.982 0.468- 128 1.08
161 0.898 0.952 0.961-
162 0.641 0.495 0.214- 117 0.94
163 0.294 0.789 0.349- 43 1.69
164 0.752 0.292 0.271- 58 0.54
165 0.352 0.453 0.361-
166 0.432 0.016 0.663-
167 0.535 0.084 0.914-
168 0.097 0.317 0.559-
169 0.588 0.113 0.637-
170 0.785 0.305 0.580- 137 1.11
171 0.592 0.537 0.307-
172 0.456 0.968 0.044-
173 0.122 0.719 0.061-
174 0.214 0.310 0.609-
175 0.890 0.755 0.447-
176 0.936 0.742 0.551-
177 0.643 0.697 0.884-
178 0.569 0.394 0.341- 114 1.23 34 1.28
179 0.497 0.045 0.409-
180 0.580 0.941 0.254- 39 0.62
181 0.398 0.969 0.255-
182 0.677 0.263 0.211- 61 1.83
183 0.634 0.679 0.305- 25 0.61 193 0.75
184 0.080 0.746 0.287- 30 1.45 7 1.64
185 0.285 0.547 0.409-
186 0.410 0.288 0.880-
187 0.230 0.407 0.060-
188 0.522 0.779 0.096-
189 0.064 0.267 0.774-
190 0.323 0.986 0.843-
191 0.196 0.949 0.117-
192 0.875 0.051 0.045-
193 0.625 0.640 0.301- 25 0.71 183 0.75
194 0.783 0.066 0.288- 62 0.87
195 0.935 0.513 0.808-
196 0.535 0.468 0.780- 115 1.35
197 0.262 0.195 0.157- 92 1.02
198 0.921 0.299 0.355- 55 0.99
199 0.420 0.278 0.732-
200 0.416 0.509 0.607-
201 0.379 0.004 0.486-
202 0.958 0.105 0.035-
203 0.759 0.120 0.069-
204 0.802 0.294 0.698-
205 0.998 0.829 0.102-
206 0.333 0.830 0.767-
207 0.858 0.194 0.127-
208 0.417 0.854 0.807-
209 0.145 0.168 0.935-
210 0.438 0.174 0.536-
211 0.359 0.427 0.016-
212 0.558 0.380 0.486-
213 0.984 0.246 0.444-
214 0.242 0.667 0.858-
215 0.176 0.031 0.436-
216 0.273 0.943 0.499- 88 0.56
217 0.736 0.010 0.380-
218 0.767 0.599 0.714-
219 0.159 0.139 0.960-
220 0.677 0.475 0.101-
221 0.322 0.805 0.898-
222 0.616 0.479 0.715-
223 0.939 0.499 0.527-
-----------------------------------------------------------------------------
| |
| 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
0.187932910 0.723002630 0.588337680
0.223128450 0.872884910 0.340686770
0.056698790 0.409223910 0.562811250
0.957308160 0.806214370 0.295608290
0.211007540 0.662723630 0.215453750
0.038291850 0.087130500 0.401448500
0.524863400 0.396944340 0.904933230
0.003357310 0.890449430 0.575678230
0.268653380 0.635117910 0.944449820
0.124817000 0.510807040 0.144058260
0.339125840 0.985932610 0.735105500
0.483521360 0.763127650 0.275027940
0.684481600 0.488838010 0.954640260
0.591340180 0.996276230 0.145223400
0.719801870 0.601228960 0.145580340
0.846761860 0.076332810 0.690944850
0.357838590 0.757844530 0.535318150
0.910773950 0.092485270 0.677500340
0.118386810 0.682924900 0.972183780
0.262441490 0.559880550 0.662412430
0.816002900 0.545186630 0.849439590
0.052215880 0.752523610 0.921011440
0.347624700 0.077093380 0.079362420
0.315220200 0.954992770 0.502972520
0.301194750 0.507018850 0.130712730
0.713458750 0.236404210 0.673240500
0.722664430 0.638784140 0.090435600
0.212284110 0.152099740 0.146229390
0.838288280 0.567674080 0.121666290
0.050366250 0.133512940 0.886387750
0.696946160 0.762197290 0.282801910
0.540415590 0.527385370 0.444605580
0.726281530 0.630568480 0.625263610
0.792802010 0.128147010 0.795378490
0.687680520 0.302486240 0.496212810
0.667717970 0.847264030 0.099746210
0.392853150 0.269918060 0.425881410
0.670916520 0.951315340 0.463227620
0.301751530 0.819409990 0.512264230
0.576791160 0.470418970 0.582438040
0.249903340 0.208568390 0.339480060
0.824948890 0.729828300 0.129693080
0.736660050 0.508601130 0.937214300
0.648004640 0.779948870 0.237183010
0.657330260 0.385940640 0.127149560
0.145255020 0.584673780 0.896681050
0.303116000 0.217088330 0.258895370
0.897801170 0.828070470 0.373497940
0.111817470 0.728062230 0.657967980
0.485135290 0.397478290 0.360147570
0.493173020 0.451513800 0.816944260
0.370807010 0.864132070 0.233161470
0.682992450 0.491683300 0.190461080
0.993779550 0.003729730 0.911441420
0.318460320 0.796323790 0.523981480
0.639674660 0.848370610 0.453166600
0.516451540 0.810948580 0.331594350
0.490912360 0.696765700 0.400999890
0.495918160 0.501174210 0.832023640
0.914437950 0.948971980 0.405313650
0.188307450 0.159449280 0.044133240
0.921845040 0.330327620 0.663703990
0.181162250 0.177904890 0.281476700
0.878750640 0.027630590 0.485381850
0.922509930 0.901677780 0.627317600
0.340840710 0.390298120 0.316756430
0.338257900 0.883048630 0.621546410
0.726941110 0.458042810 0.429694440
0.507695440 0.661003510 0.204535670
0.185890210 0.327956990 0.655679310
0.490942650 0.717796210 0.558991280
0.419860900 0.058828700 0.451989600
0.747528280 0.256289990 0.596031370
0.615398190 0.467485940 0.469437390
0.891989900 0.441784960 0.548047750
0.368776450 0.290179910 0.768594820
0.453602810 0.721049530 0.437547830
0.242552790 0.612638980 0.486985550
0.049727980 0.290530930 0.499020380
0.967977750 0.152077580 0.921826360
0.531319160 0.178022100 0.294706740
0.604743680 0.445599750 0.810404740
0.157561630 0.823139100 0.444268440
0.507154420 0.929885580 0.195533790
0.422237620 0.118000430 0.506028290
0.847376690 0.915022330 0.639866070
0.234142330 0.032185020 0.314957430
0.942375090 0.967816690 0.691287850
0.625500600 0.255517650 0.191227730
0.481643480 0.174312780 0.228111960
0.185640210 0.875826160 0.302786830
0.193528790 0.687827710 0.090822030
0.073950080 0.782059500 0.571401620
0.537405900 0.933337970 0.383251790
0.211980700 0.685449240 0.488486240
0.892550050 0.982225100 0.468201520
0.897798520 0.951514090 0.960702910
0.641115080 0.495470510 0.214101240
0.294296960 0.789130660 0.348961670
0.752104540 0.292152430 0.271361820
0.351703970 0.452712580 0.360598260
0.431671990 0.015573230 0.662601470
0.534554220 0.083929910 0.913903970
0.096820020 0.317165340 0.559260230
0.588140320 0.112930460 0.637283290
0.784620790 0.304908820 0.580290440
0.592000700 0.537358930 0.307290800
0.455869520 0.967725050 0.043951650
0.122234320 0.718632850 0.060503620
0.213688550 0.309526110 0.608994030
0.889755210 0.755213330 0.446969560
0.935780180 0.741855420 0.550575140
0.643132980 0.697467810 0.883727590
0.569128500 0.394082560 0.341230320
0.497415180 0.044967600 0.408697110
0.580277390 0.940966630 0.253505550
0.397514980 0.969247610 0.254968240
0.676860870 0.263294610 0.211165950
0.634472390 0.678554110 0.305465320
0.079918120 0.746316210 0.286586900
0.285306070 0.546702950 0.409299350
0.410316230 0.287544310 0.880244360
0.230102360 0.407288330 0.059850140
0.522422460 0.779409900 0.096000770
0.064159380 0.266817570 0.773630640
0.323320130 0.985849710 0.843057550
0.196038220 0.949370180 0.117493370
0.874662540 0.050646960 0.045062150
0.625362040 0.640421390 0.300644480
0.783383460 0.065730460 0.287757910
0.934822450 0.513247660 0.808149150
0.534819060 0.467716570 0.779603220
0.262248060 0.194588600 0.156965650
0.921219360 0.299270050 0.354829130
0.419741820 0.278498700 0.731950280
0.415826750 0.509368270 0.606548960
0.379207790 0.004493290 0.486041920
0.958321870 0.104658160 0.034834910
0.758834530 0.120073150 0.068838340
0.802392190 0.294233350 0.697534650
0.998105800 0.829183000 0.102181490
0.332653880 0.829743560 0.766528280
0.857834820 0.193620130 0.126595880
0.416610710 0.853985290 0.807222250
0.144605270 0.168071850 0.934979080
0.437623920 0.174176880 0.535763390
0.359370200 0.426775360 0.015985760
0.557804110 0.380172650 0.485826820
0.984238210 0.246252970 0.443955120
0.241731860 0.667142990 0.857895080
0.176461090 0.030750280 0.435835120
0.273197830 0.942973460 0.498713620
0.736062870 0.009570630 0.379946300
0.767295460 0.598628650 0.714179260
0.159051910 0.139146880 0.959987720
0.676658390 0.475197490 0.101276990
0.321961280 0.804582870 0.897799280
0.615688840 0.479368720 0.715375470
0.939498330 0.498587510 0.526977840
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
0.18793291 0.72300263 0.58833768
0.22312845 0.87288491 0.34068677
0.05669879 0.40922391 0.56281125
0.95730816 0.80621437 0.29560829
0.21100754 0.66272363 0.21545375
0.03829185 0.08713050 0.40144850
0.52486340 0.39694434 0.90493323
0.00335731 0.89044943 0.57567823
0.26865338 0.63511791 0.94444982
0.12481700 0.51080704 0.14405826
0.33912584 0.98593261 0.73510550
0.48352136 0.76312765 0.27502794
0.68448160 0.48883801 0.95464026
0.59134018 0.99627623 0.14522340
0.71980187 0.60122896 0.14558034
0.84676186 0.07633281 0.69094485
0.35783859 0.75784453 0.53531815
0.91077395 0.09248527 0.67750034
0.11838681 0.68292490 0.97218378
0.26244149 0.55988055 0.66241243
0.81600290 0.54518663 0.84943959
0.05221588 0.75252361 0.92101144
0.34762470 0.07709338 0.07936242
0.31522020 0.95499277 0.50297252
0.30119475 0.50701885 0.13071273
0.71345875 0.23640421 0.67324050
0.72266443 0.63878414 0.09043560
0.21228411 0.15209974 0.14622939
0.83828828 0.56767408 0.12166629
0.05036625 0.13351294 0.88638775
0.69694616 0.76219729 0.28280191
0.54041559 0.52738537 0.44460558
0.72628153 0.63056848 0.62526361
0.79280201 0.12814701 0.79537849
0.68768052 0.30248624 0.49621281
0.66771797 0.84726403 0.09974621
0.39285315 0.26991806 0.42588141
0.67091652 0.95131534 0.46322762
0.30175153 0.81940999 0.51226423
0.57679116 0.47041897 0.58243804
0.24990334 0.20856839 0.33948006
0.82494889 0.72982830 0.12969308
0.73666005 0.50860113 0.93721430
0.64800464 0.77994887 0.23718301
0.65733026 0.38594064 0.12714956
0.14525502 0.58467378 0.89668105
0.30311600 0.21708833 0.25889537
0.89780117 0.82807047 0.37349794
0.11181747 0.72806223 0.65796798
0.48513529 0.39747829 0.36014757
0.49317302 0.45151380 0.81694426
0.37080701 0.86413207 0.23316147
0.68299245 0.49168330 0.19046108
0.99377955 0.00372973 0.91144142
0.31846032 0.79632379 0.52398148
0.63967466 0.84837061 0.45316660
0.51645154 0.81094858 0.33159435
0.49091236 0.69676570 0.40099989
0.49591816 0.50117421 0.83202364
0.91443795 0.94897198 0.40531365
0.18830745 0.15944928 0.04413324
0.92184504 0.33032762 0.66370399
0.18116225 0.17790489 0.28147670
0.87875064 0.02763059 0.48538185
0.92250993 0.90167778 0.62731760
0.34084071 0.39029812 0.31675643
0.33825790 0.88304863 0.62154641
0.72694111 0.45804281 0.42969444
0.50769544 0.66100351 0.20453567
0.18589021 0.32795699 0.65567931
0.49094265 0.71779621 0.55899128
0.41986090 0.05882870 0.45198960
0.74752828 0.25628999 0.59603137
0.61539819 0.46748594 0.46943739
0.89198990 0.44178496 0.54804775
0.36877645 0.29017991 0.76859482
0.45360281 0.72104953 0.43754783
0.24255279 0.61263898 0.48698555
0.04972798 0.29053093 0.49902038
0.96797775 0.15207758 0.92182636
0.53131916 0.17802210 0.29470674
0.60474368 0.44559975 0.81040474
0.15756163 0.82313910 0.44426844
0.50715442 0.92988558 0.19553379
0.42223762 0.11800043 0.50602829
0.84737669 0.91502233 0.63986607
0.23414233 0.03218502 0.31495743
0.94237509 0.96781669 0.69128785
0.62550060 0.25551765 0.19122773
0.48164348 0.17431278 0.22811196
0.18564021 0.87582616 0.30278683
0.19352879 0.68782771 0.09082203
0.07395008 0.78205950 0.57140162
0.53740590 0.93333797 0.38325179
0.21198070 0.68544924 0.48848624
0.89255005 0.98222510 0.46820152
0.89779852 0.95151409 0.96070291
0.64111508 0.49547051 0.21410124
0.29429696 0.78913066 0.34896167
0.75210454 0.29215243 0.27136182
0.35170397 0.45271258 0.36059826
0.43167199 0.01557323 0.66260147
0.53455422 0.08392991 0.91390397
0.09682002 0.31716534 0.55926023
0.58814032 0.11293046 0.63728329
0.78462079 0.30490882 0.58029044
0.59200070 0.53735893 0.30729080
0.45586952 0.96772505 0.04395165
0.12223432 0.71863285 0.06050362
0.21368855 0.30952611 0.60899403
0.88975521 0.75521333 0.44696956
0.93578018 0.74185542 0.55057514
0.64313298 0.69746781 0.88372759
0.56912850 0.39408256 0.34123032
0.49741518 0.04496760 0.40869711
0.58027739 0.94096663 0.25350555
0.39751498 0.96924761 0.25496824
0.67686087 0.26329461 0.21116595
0.63447239 0.67855411 0.30546532
0.07991812 0.74631621 0.28658690
0.28530607 0.54670295 0.40929935
0.41031623 0.28754431 0.88024436
0.23010236 0.40728833 0.05985014
0.52242246 0.77940990 0.09600077
0.06415938 0.26681757 0.77363064
0.32332013 0.98584971 0.84305755
0.19603822 0.94937018 0.11749337
0.87466254 0.05064696 0.04506215
0.62536204 0.64042139 0.30064448
0.78338346 0.06573046 0.28775791
0.93482245 0.51324766 0.80814915
0.53481906 0.46771657 0.77960322
0.26224806 0.19458860 0.15696565
0.92121936 0.29927005 0.35482913
0.41974182 0.27849870 0.73195028
0.41582675 0.50936827 0.60654896
0.37920779 0.00449329 0.48604192
0.95832187 0.10465816 0.03483491
0.75883453 0.12007315 0.06883834
0.80239219 0.29423335 0.69753465
0.99810580 0.82918300 0.10218149
0.33265388 0.82974356 0.76652828
0.85783482 0.19362013 0.12659588
0.41661071 0.85398529 0.80722225
0.14460527 0.16807185 0.93497908
0.43762392 0.17417688 0.53576339
0.35937020 0.42677536 0.01598576
0.55780411 0.38017265 0.48582682
0.98423821 0.24625297 0.44395512
0.24173186 0.66714299 0.85789508
0.17646109 0.03075028 0.43583512
0.27319783 0.94297346 0.49871362
0.73606287 0.00957063 0.37994630
0.76729546 0.59862865 0.71417926
0.15905191 0.13914688 0.95998772
0.67665839 0.47519749 0.10127699
0.32196128 0.80458287 0.89779928
0.61568884 0.47936872 0.71537547
0.93949833 0.49858751 0.52697784
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
0.13945909 13.90312651 19.25452725
0.12142799 16.78531838 11.14965592
-0.54054950 7.86925463 18.41912378
9.48094538 15.50326363 9.67437251
0.61101373 12.74397919 7.05115488
0.21190505 1.67549372 13.13820506
5.33555720 7.63312213 29.61574982
-2.67297741 17.12307889 18.84022143
1.41410379 12.21312936 30.90900926
-0.00073190 9.82266814 4.71459468
1.22341223 18.95919218 24.05779770
3.70352568 14.67471876 9.00083939
7.04604950 9.40021020 31.24251179
4.33734199 19.15809693 4.75272621
7.14387944 11.56145489 4.76440779
10.32757849 1.46785734 22.61255211
2.15219302 14.57312593 17.51935710
11.07665242 1.77846436 22.17255363
-0.60568710 13.13244363 31.81665857
1.56602034 10.76633721 21.67877160
8.51450568 10.48377748 27.79960946
-1.64312735 14.47080621 30.14194140
4.10032044 1.48248287 2.59729392
1.01960640 18.36422821 16.46078166
2.21049520 9.74982237 4.27783551
8.17706821 4.54598296 22.03314184
7.06507941 12.28362988 2.95968588
2.18375058 2.92483297 4.78564925
8.72387468 10.91620448 3.98177267
0.22107657 2.56741431 29.00881189
6.36806826 14.65682822 9.25525811
5.13181950 10.14146452 14.55060682
7.13523804 12.12564517 20.46300216
9.49664983 2.46422906 26.03035184
7.65410332 5.81672084 16.23955663
5.74419598 16.29263644 3.26439421
4.07648879 5.19044438 13.93782091
5.46684942 18.29351232 15.16005032
1.26500494 15.75701150 16.76487146
5.75915586 9.04601751 19.06144974
2.48075054 4.01070839 11.11016392
8.06312973 14.03438212 4.24446543
7.63653301 9.78024914 30.67221240
5.70357706 14.99818584 7.76228837
7.02115304 7.42152424 4.16122365
0.02895013 11.24310368 29.34568072
3.11841088 4.17454431 8.47286877
8.67217391 15.92354996 12.22346708
-0.82523297 14.00042112 21.53331808
4.83846411 7.64338983 11.78654952
4.77395963 8.68247669 26.73613480
1.98987249 16.61700385 7.63067543
7.01880285 9.45492428 6.23321977
12.38245089 0.07172160 29.82874335
1.54377333 15.31307071 17.14834190
5.39108284 16.31391564 14.83078332
3.96841223 15.59430109 10.85208829
3.99802950 13.39859811 13.12352340
4.65678817 9.63743167 27.22963767
8.51104714 18.24845020 13.26469982
1.86232041 3.06616244 1.44434855
10.48957849 6.35210233 21.72104048
1.71694136 3.42105836 9.21188796
10.87500918 0.53132806 15.88509180
8.75590900 17.33899674 20.53022310
3.06079996 7.50531729 10.36648768
1.52626574 16.98076370 20.34134936
7.66946901 8.80802762 14.06260994
4.31637160 12.71090179 6.69383887
1.31841912 6.30651582 21.45841678
3.93428836 13.80300859 18.29410762
5.05689328 1.13125848 14.79226364
8.54133416 4.92838063 19.50631865
6.24958194 8.98961621 15.36327746
9.77742626 8.49539398 17.93595871
3.71444327 5.58007375 25.15380267
3.45868940 13.86556897 14.31962783
1.15712781 11.78086620 15.93757609
-0.26560803 5.58682376 16.33143998
11.60837581 2.92440684 30.16861128
6.08353089 3.42331227 9.64486748
6.18343302 8.56875126 26.52211593
-0.54461448 15.82872118 14.53957324
3.48984291 17.88142438 6.39923435
4.90612851 2.26911333 16.56078785
7.77820677 17.59560849 20.94089687
2.82195532 0.61890841 10.30761181
8.80200767 18.61082840 22.62377747
7.02183290 4.91352876 6.25830992
5.47531478 3.35198315 7.46542011
-0.35507028 16.84187774 9.90930459
0.31649065 13.22672321 2.97233258
-1.46212198 15.03877263 18.70026082
3.85659540 17.94781282 12.54268133
0.55386340 13.18098594 15.98668918
8.13669057 18.88789786 15.32283115
8.29577963 18.29733423 31.44092414
6.48498677 9.52775121 7.00689128
1.26435319 15.17474895 11.42046857
8.48906729 5.61800473 8.88085828
3.00598762 8.70552887 11.80129926
5.33607360 0.29946860 21.68495831
6.41074970 1.61394732 29.90933523
0.24049129 6.09899558 18.30290955
6.99062502 2.17161931 20.85637023
8.85569811 5.86330633 18.99116523
5.74475014 10.33325312 10.05670601
2.73488150 18.60906619 1.43840565
-0.66657149 13.81909693 1.98010197
1.72129635 5.95209545 19.93054762
8.79396010 14.52252873 14.62797279
9.40868219 14.26566008 18.01867261
5.89429311 13.41209948 28.92175284
5.89633011 7.57809095 11.16744468
6.06636416 0.86471363 13.37543032
4.36800425 18.09450969 8.29647613
2.00247663 18.63834457 8.34434559
7.63865658 5.06307739 6.91082805
5.84394849 13.04839463 9.99696353
-1.27871619 14.35143975 9.37912948
1.89135020 10.51293586 13.39513983
4.24053803 5.52939195 28.80775717
1.62793708 7.83203400 1.95871553
4.13903470 14.98782161 3.14181720
-0.01332976 5.13082287 25.31860996
1.02654565 18.95759803 27.59074444
-0.44961731 18.25610747 3.84520552
10.75385136 0.97392605 1.47474898
5.84659065 12.31511371 9.83919190
9.56948609 1.26397728 9.41745312
10.09372898 9.86960054 26.44829723
5.24394422 8.99405116 25.51407458
2.67732878 3.74188116 5.13701483
10.57646529 5.75487445 11.61249294
4.38566705 5.35544754 23.95453681
3.63295369 9.79500102 19.85052781
4.71555266 0.08640464 15.90669392
11.63252822 2.01254543 1.14004210
9.09764380 2.30897112 2.25287235
9.10988027 5.65802020 22.82821649
9.91972113 15.94494359 3.34409362
1.61889499 15.95572299 25.08617102
10.10808222 3.72325777 4.14310336
2.59204478 16.42188428 26.41796258
1.29100411 3.23197191 30.59906035
4.92674357 3.34936983 17.53392846
3.18067497 8.20676381 0.52316597
5.79750836 7.31060750 15.89965434
11.52403976 4.73537170 14.52931921
0.98071505 12.82896217 28.07633228
2.10696381 0.59131878 14.26357597
0.53217370 18.13310044 16.32140064
9.15055505 0.18404038 12.43450256
7.74411895 11.51145170 23.37294464
1.55936187 2.67575330 31.41751811
6.99007103 9.13790704 3.31449205
1.56225450 15.47189037 29.38227704
6.21697793 9.21811855 23.41209301
10.19674037 9.58769020 17.24640377
--------------------------------------------------------------------------------------------------------
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 2095747. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30610. 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 2388 (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 : 2768
total energy-change (2. order) : 0.1178603E+05 (-0.3797091E+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 = 246968.05576709
-Hartree energ DENC = -337142.18570033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.10703922
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.00713521
eigenvalues EBANDS = -5559.53707422
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11786.02604503 eV
energy without entropy = 11786.01890981 energy(sigma->0) = 11786.02366662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.9392029E+04 (-0.9090042E+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 = 246968.05576709
-Hartree energ DENC = -337142.18570033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.10703922
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.03423991
eigenvalues EBANDS = -14951.59273380
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2393.99749015 eV
energy without entropy = 2393.96325023 energy(sigma->0) = 2393.98607684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.2129762E+04 (-0.2040080E+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 = 246968.05576709
-Hartree energ DENC = -337142.18570033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.10703922
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.05988835
eigenvalues EBANDS = -17081.26057736
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.23551833 eV
energy without entropy = 264.29540667 energy(sigma->0) = 264.25548111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.3100855E+03 (-0.2798596E+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 = 246968.05576709
-Hartree energ DENC = -337142.18570033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.10703922
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.06098098
eigenvalues EBANDS = -17391.46694162
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.84997661 eV
energy without entropy = -45.91095759 energy(sigma->0) = -45.87030360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.2470605E+02 (-0.2362009E+02)
number of electron 1080.0002362 magnetization
augmentation part 326.9136101 magnetization
Broyden mixing:
rms(total) = 0.43132E+03 rms(broyden)= 0.43132E+03
rms(prec ) = 0.43133E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337142.18570033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.10703922
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.08542500
eigenvalues EBANDS = -17416.19743406
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.55602502 eV
energy without entropy = -70.64145002 energy(sigma->0) = -70.58450002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.1671741E+03 (-0.1778658E+03)
number of electron 1080.0002289 magnetization
augmentation part 302.2287002 magnetization
Broyden mixing:
rms(total) = 0.47798E+02 rms(broyden)= 0.47795E+02
rms(prec ) = 0.48297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338739.23894753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.18532653
PAW double counting = 25880328.27152078-25894897.08896846
entropy T*S EENTRO = 0.03064039
eigenvalues EBANDS = -15968.54289925
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.73013865 eV
energy without entropy = -237.76077905 energy(sigma->0) = -237.74035212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.8103658E+03 (-0.7143588E+03)
number of electron 1080.0002449 magnetization
augmentation part 325.8143447 magnetization
Broyden mixing:
rms(total) = 0.66281E+02 rms(broyden)= 0.66279E+02
rms(prec ) = 0.67131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
1.2067 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338327.98272663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3154.36148611
PAW double counting = 28912048.58471009-28926711.41900306
entropy T*S EENTRO = 0.02831282
eigenvalues EBANDS = -17020.32189578
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1048.09592756 eV
energy without entropy = -1048.12424038 energy(sigma->0) = -1048.10536516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.6393030E+03 (-0.5057518E+03)
number of electron 1080.0002435 magnetization
augmentation part 326.9264176 magnetization
Broyden mixing:
rms(total) = 0.67451E+02 rms(broyden)= 0.67451E+02
rms(prec ) = 0.68136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
1.2420 0.5153 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337088.44092158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.62098211
PAW double counting = 33134054.77123072-33148728.20735423
entropy T*S EENTRO = -0.03339108
eigenvalues EBANDS = -17630.15662362
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79288877 eV
energy without entropy = -408.75949769 energy(sigma->0) = -408.78175841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2990433E+03 (-0.1388996E+03)
number of electron 1080.0002354 magnetization
augmentation part 327.0412559 magnetization
Broyden mixing:
rms(total) = 0.70809E+02 rms(broyden)= 0.70808E+02
rms(prec ) = 0.70995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.1733 0.4358 0.4358 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337221.98932817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3180.48120273
PAW double counting = 34280117.89496978-34294792.53945293
entropy T*S EENTRO = 0.16040800
eigenvalues EBANDS = -17202.41059112
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.74960282 eV
energy without entropy = -109.91001082 energy(sigma->0) = -109.80307215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.2499853E+03 (-0.7160630E+02)
number of electron 1080.0002306 magnetization
augmentation part 326.4909110 magnetization
Broyden mixing:
rms(total) = 0.53536E+02 rms(broyden)= 0.53536E+02
rms(prec ) = 0.53989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
1.1716 0.6098 0.4808 0.4808 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336996.26286469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3165.48729110
PAW double counting = 32816164.49461685-32830824.44605974
entropy T*S EENTRO = -0.05613194
eigenvalues EBANDS = -17677.60497478
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.73493431 eV
energy without entropy = -359.67880237 energy(sigma->0) = -359.71622366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.1476130E+02 (-0.6196613E+02)
number of electron 1080.0002290 magnetization
augmentation part 331.4474500 magnetization
Broyden mixing:
rms(total) = 0.39954E+02 rms(broyden)= 0.39954E+02
rms(prec ) = 0.40515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
1.1715 0.6088 0.4806 0.4806 0.2247 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338137.53909040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3164.82991538
PAW double counting = 32344799.15635409-32359476.88479278
entropy T*S EENTRO = 0.09520173
eigenvalues EBANDS = -16532.80701048
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49623356 eV
energy without entropy = -374.59143529 energy(sigma->0) = -374.52796747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.7141667E+01 (-0.2340191E+02)
number of electron 1080.0002296 magnetization
augmentation part 330.7373439 magnetization
Broyden mixing:
rms(total) = 0.41641E+02 rms(broyden)= 0.41641E+02
rms(prec ) = 0.42216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4377
1.1698 0.6049 0.4786 0.4786 0.2185 0.0580 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338041.48406262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3165.88934941
PAW double counting = 32353019.09339488-32367695.52945349
entropy T*S EENTRO = 0.05892277
eigenvalues EBANDS = -16638.31924074
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63790090 eV
energy without entropy = -381.69682367 energy(sigma->0) = -381.65754182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.2939824E+01 (-0.1451420E+01)
number of electron 1080.0002294 magnetization
augmentation part 330.5594980 magnetization
Broyden mixing:
rms(total) = 0.41997E+02 rms(broyden)= 0.41997E+02
rms(prec ) = 0.42577E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4967
1.2430 0.4990 0.4990 0.5091 0.5091 0.2410 0.2368 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338014.95149620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3166.27306974
PAW double counting = 32304120.36581326-32318796.40885510
entropy T*S EENTRO = 0.06416845
eigenvalues EBANDS = -16668.57361432
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.57772528 eV
energy without entropy = -384.64189373 energy(sigma->0) = -384.59911476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.9867353E+02 (-0.3143171E+02)
number of electron 1080.0002309 magnetization
augmentation part 329.0906791 magnetization
Broyden mixing:
rms(total) = 0.38547E+02 rms(broyden)= 0.38547E+02
rms(prec ) = 0.39413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
1.2846 0.6654 0.6654 0.5030 0.5030 0.3004 0.3004 0.2716 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338445.65987273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3180.18971142
PAW double counting = 34394327.47873371-34409021.79111291
entropy T*S EENTRO = -0.16922358
eigenvalues EBANDS = -16331.95267706
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.25125226 eV
energy without entropy = -483.08202868 energy(sigma->0) = -483.19484440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1834275E+03 (-0.3821089E+02)
number of electron 1080.0002328 magnetization
augmentation part 325.4857926 magnetization
Broyden mixing:
rms(total) = 0.31558E+02 rms(broyden)= 0.31557E+02
rms(prec ) = 0.32254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
1.3858 0.6679 0.6679 0.6845 0.6845 0.3678 0.3678 0.3457 0.3457 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338237.89159915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3205.27688694
PAW double counting = 37532719.82051074-37547422.76319869
entropy T*S EENTRO = 0.04387533
eigenvalues EBANDS = -16739.81840223
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.67873817 eV
energy without entropy = -666.72261350 energy(sigma->0) = -666.69336328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.9916157E+03 (-0.1454917E+03)
number of electron 1080.0002366 magnetization
augmentation part 317.2953931 magnetization
Broyden mixing:
rms(total) = 0.39062E+02 rms(broyden)= 0.39060E+02
rms(prec ) = 0.41575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
1.4427 0.6313 0.6313 0.7009 0.7009 0.4006 0.4006 0.3531 0.3531 0.2713
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -341394.72050385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3269.77124075
PAW double counting = 43247037.12410016-43261806.57265994
entropy T*S EENTRO = -0.03421330
eigenvalues EBANDS = -14572.51563819
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1658.29448549 eV
energy without entropy = -1658.26027219 energy(sigma->0) = -1658.28308106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.1244737E+03 (-0.1340371E+03)
number of electron 1080.0002332 magnetization
augmentation part 313.8513954 magnetization
Broyden mixing:
rms(total) = 0.65218E+02 rms(broyden)= 0.65217E+02
rms(prec ) = 0.65902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
1.4607 0.5908 0.5908 0.6422 0.6422 0.5471 0.5471 0.2751 0.2705 0.2705
0.2391 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340757.78063764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3290.92872175
PAW double counting = 45901554.30421381-45916341.67784105
entropy T*S EENTRO = -0.03069742
eigenvalues EBANDS = -15337.16516225
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1782.76821391 eV
energy without entropy = -1782.73751649 energy(sigma->0) = -1782.75798144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.3664689E+02 (-0.7980377E+02)
number of electron 1080.0002428 magnetization
augmentation part 321.0848600 magnetization
Broyden mixing:
rms(total) = 0.64714E+02 rms(broyden)= 0.64713E+02
rms(prec ) = 0.65710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
1.4128 0.7117 0.7117 0.5184 0.5184 0.6064 0.6064 0.2719 0.2719 0.2985
0.2985 0.2727 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -341286.60239254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3288.30635505
PAW double counting = 46228615.38187782-46243411.41358438
entropy T*S EENTRO = 0.05025480
eigenvalues EBANDS = -14833.79079888
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1819.41509923 eV
energy without entropy = -1819.46535403 energy(sigma->0) = -1819.43185083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.8341736E+02 (-0.3463802E+02)
number of electron 1080.0002359 magnetization
augmentation part 313.5235200 magnetization
Broyden mixing:
rms(total) = 0.63048E+02 rms(broyden)= 0.63047E+02
rms(prec ) = 0.63863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4809
1.4219 0.7286 0.7286 0.5093 0.5093 0.6102 0.6102 0.2759 0.2759 0.3000
0.3000 0.2727 0.1492 0.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -341018.42111718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3308.18148350
PAW double counting = 46754782.16795491-46769572.91587994
entropy T*S EENTRO = 0.10896691
eigenvalues EBANDS = -15210.60705996
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1902.83246287 eV
energy without entropy = -1902.94142978 energy(sigma->0) = -1902.86878518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3748
total energy-change (2. order) :-0.2949852E+01 (-0.1094361E+02)
number of electron 1080.0002347 magnetization
augmentation part 313.5053942 magnetization
Broyden mixing:
rms(total) = 0.60716E+02 rms(broyden)= 0.60716E+02
rms(prec ) = 0.61540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4787
1.1179 0.7547 0.7547 0.6981 0.6981 0.4584 0.4584 0.3515 0.3515 0.3301
0.3301 0.2733 0.2204 0.2204 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340894.39639021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3306.18637501
PAW double counting = 46489816.48912878-46504605.19591510
entropy T*S EENTRO = 0.00005224
eigenvalues EBANDS = -15337.51875416
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1905.78231454 eV
energy without entropy = -1905.78236678 energy(sigma->0) = -1905.78233196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) : 0.3241046E+02 (-0.1570557E+02)
number of electron 1080.0002389 magnetization
augmentation part 314.6750138 magnetization
Broyden mixing:
rms(total) = 0.59181E+02 rms(broyden)= 0.59181E+02
rms(prec ) = 0.59816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4710
1.1008 0.7909 0.7909 0.7277 0.7277 0.4768 0.4768 0.3651 0.3651 0.3440
0.3440 0.2742 0.2326 0.2326 0.1598 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340560.94257311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3302.17453970
PAW double counting = 44700835.15681516-44715608.77965868
entropy T*S EENTRO = -0.00450964
eigenvalues EBANDS = -15649.62965753
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1873.37185521 eV
energy without entropy = -1873.36734557 energy(sigma->0) = -1873.37035200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.5412029E+02 (-0.1766229E+02)
number of electron 1080.0002332 magnetization
augmentation part 315.4338013 magnetization
Broyden mixing:
rms(total) = 0.58559E+02 rms(broyden)= 0.58559E+02
rms(prec ) = 0.59278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4689
1.1036 0.8553 0.8553 0.7476 0.7476 0.5042 0.5042 0.3632 0.3632 0.3487
0.3487 0.2761 0.2480 0.2480 0.1519 0.1528 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340776.30769553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3305.27264772
PAW double counting = 44650967.48832105-44665741.04407607
entropy T*S EENTRO = 0.05119696
eigenvalues EBANDS = -15491.60573144
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1927.49214842 eV
energy without entropy = -1927.54334538 energy(sigma->0) = -1927.50921407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.7869636E+02 (-0.6060402E+01)
number of electron 1080.0002417 magnetization
augmentation part 314.3668831 magnetization
Broyden mixing:
rms(total) = 0.60713E+02 rms(broyden)= 0.60712E+02
rms(prec ) = 0.61407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
1.0560 1.0560 1.1806 0.5365 0.5365 0.7422 0.7422 0.4564 0.4564 0.3124
0.3124 0.2780 0.2638 0.2638 0.2221 0.2221 0.1586 0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340870.79856900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3310.05622723
PAW double counting = 44701105.49260087-44715878.75114765
entropy T*S EENTRO = 0.05350873
eigenvalues EBANDS = -15480.89431848
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2006.18850941 eV
energy without entropy = -2006.24201813 energy(sigma->0) = -2006.20634565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.7136911E+00 (-0.2464382E+02)
number of electron 1080.0002346 magnetization
augmentation part 315.0630866 magnetization
Broyden mixing:
rms(total) = 0.66107E+02 rms(broyden)= 0.66107E+02
rms(prec ) = 0.66727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5271
1.2879 1.2879 1.2591 0.8116 0.8116 0.5412 0.5412 0.5033 0.5033 0.3175
0.3175 0.3360 0.3360 0.2661 0.2167 0.2167 0.1846 0.1497 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340999.91256489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3310.37474048
PAW double counting = 44445285.06805220-44460053.28696983
entropy T*S EENTRO = -0.07202868
eigenvalues EBANDS = -15357.72661864
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2006.90220046 eV
energy without entropy = -2006.83017178 energy(sigma->0) = -2006.87819090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.1546569E+03 (-0.6165954E+02)
number of electron 1080.0002363 magnetization
augmentation part 311.7741453 magnetization
Broyden mixing:
rms(total) = 0.89142E+02 rms(broyden)= 0.89141E+02
rms(prec ) = 0.89616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5356
1.3553 1.3553 1.0822 1.0651 1.0651 0.5387 0.5387 0.4984 0.4984 0.3205
0.3205 0.3413 0.3413 0.2171 0.2171 0.2440 0.2147 0.2147 0.1649 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -341133.55135279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3338.28417984
PAW double counting = 45224600.12936050-45239358.91688374
entropy T*S EENTRO = 0.02446921
eigenvalues EBANDS = -15416.18204203
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2161.55908011 eV
energy without entropy = -2161.58354932 energy(sigma->0) = -2161.56723652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.2579163E+03 (-0.7443430E+02)
number of electron 1080.0002427 magnetization
augmentation part 308.1357815 magnetization
Broyden mixing:
rms(total) = 0.10764E+03 rms(broyden)= 0.10764E+03
rms(prec ) = 0.10803E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5277
1.3845 1.3845 1.1174 1.0952 1.0952 0.5370 0.5370 0.5004 0.5004 0.3203
0.3203 0.3353 0.3353 0.2502 0.2252 0.2252 0.2309 0.2309 0.1891 0.1442
0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340562.69552987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3342.12605935
PAW double counting = 45196802.35331416-45211540.49515690
entropy T*S EENTRO = 0.11981427
eigenvalues EBANDS = -15753.70447364
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1903.64278373 eV
energy without entropy = -1903.76259800 energy(sigma->0) = -1903.68272182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.2581501E+03 (-0.2193552E+02)
number of electron 1080.0002402 magnetization
augmentation part 304.2710004 magnetization
Broyden mixing:
rms(total) = 0.12117E+03 rms(broyden)= 0.12117E+03
rms(prec ) = 0.12155E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5072
1.3965 1.3965 1.1397 1.0832 1.0832 0.5366 0.5366 0.4975 0.4975 0.3199
0.3199 0.3333 0.3333 0.2501 0.2416 0.2416 0.2123 0.2123 0.1886 0.1313
0.1313 0.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340084.86364271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3334.47958414
PAW double counting = 45189611.36909129-45204345.11658148
entropy T*S EENTRO = -0.06477126
eigenvalues EBANDS = -15969.94954334
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1645.49267448 eV
energy without entropy = -1645.42790322 energy(sigma->0) = -1645.47108406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.8000248E+02 (-0.3996385E+01)
number of electron 1080.0002453 magnetization
augmentation part 305.0423817 magnetization
Broyden mixing:
rms(total) = 0.12794E+03 rms(broyden)= 0.12794E+03
rms(prec ) = 0.12829E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
1.3907 1.3907 1.1321 1.0903 1.0903 0.5367 0.5367 0.4976 0.4976 0.3199
0.3199 0.3337 0.3337 0.2502 0.2425 0.2425 0.2126 0.2126 0.1887 0.1315
0.1315 0.0191 0.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340006.17066627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3330.59398547
PAW double counting = 45102517.81418213-45117251.02558340
entropy T*S EENTRO = -0.12521480
eigenvalues EBANDS = -15965.23008768
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1565.49019566 eV
energy without entropy = -1565.36498085 energy(sigma->0) = -1565.44845739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1020880E+09 (-0.1014392E+09)
number of electron 1080.0006640 magnetization
augmentation part 257.0295894 magnetization
Broyden mixing:
rms(total) = 0.18530E+03 rms(broyden)= 0.18530E+03
rms(prec ) = 0.18558E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4665
1.3931 1.3931 1.1027 1.1027 1.0912 0.5367 0.5367 0.4966 0.4966 0.3198
0.3198 0.3346 0.3346 0.2498 0.2428 0.2428 0.2117 0.2117 0.1885 0.1313
0.1313 0.0196 0.0196 0.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340024.15786539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3331.85058308
PAW double counting = 45136115.73054867-45150849.20993087
entropy T*S EENTRO = -0.06058336
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.9912470E+08 (-0.1134349E+07)
number of electron 1079.9980094 magnetization
augmentation part 313.3174535 magnetization
Broyden mixing:
rms(total) = 0.15391E+03 rms(broyden)= 0.15391E+03
rms(prec ) = 0.15417E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4478
1.4027 1.4027 1.0961 1.0961 1.0778 0.5368 0.5368 0.4956 0.4956 0.3197
0.3197 0.3343 0.3343 0.2494 0.2432 0.2432 0.2110 0.2110 0.1887 0.1315
0.1315 0.0193 0.0193 0.0133 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340108.48429441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3333.05472422
PAW double counting = 44810678.99137692-44825450.56076319
entropy T*S EENTRO = -0.20216984
eigenvalues EBANDS = -2979139.14995322
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2964877.69789061 eV
energy without entropy = -2964877.49572078 energy(sigma->0) = -2964877.63050067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3508
total energy-change (2. order) : 0.2963938E+07 (-0.2815936E+04)
number of electron 1080.0001308 magnetization
augmentation part 314.1364981 magnetization
Broyden mixing:
rms(total) = 0.11967E+03 rms(broyden)= 0.11967E+03
rms(prec ) = 0.11996E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4378
1.5229 1.5229 1.0490 1.0490 0.9426 0.5362 0.5362 0.4938 0.4938 0.3197
0.3197 0.3349 0.3349 0.2480 0.2480 0.2522 0.2081 0.2081 0.1757 0.1552
0.1552 0.1155 0.0239 0.0303 0.0303 0.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340022.18640884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3329.07842775
PAW double counting = 44483598.18862610-44498343.99233738
entropy T*S EENTRO = -0.07613459
eigenvalues EBANDS = -15308.90996604
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.24460411 eV
energy without entropy = -939.16846952 energy(sigma->0) = -939.21922591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3548
total energy-change (2. order) :-0.1278813E+03 (-0.3989273E+03)
number of electron 1080.0001027 magnetization
augmentation part 307.8589263 magnetization
Broyden mixing:
rms(total) = 0.11833E+03 rms(broyden)= 0.11833E+03
rms(prec ) = 0.11861E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
1.4594 1.4594 1.0473 1.0473 1.0160 0.5368 0.5368 0.5001 0.5001 0.3187
0.3187 0.3321 0.3321 0.2673 0.2673 0.2508 0.2177 0.2177 0.1807 0.1807
0.1609 0.1514 0.1195 0.0270 0.0332 0.0332 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339928.69056003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3313.17106568
PAW double counting = 42024567.62294260-42039381.47604004
entropy T*S EENTRO = 0.00301239
eigenvalues EBANDS = -15446.40948088
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1067.12587139 eV
energy without entropy = -1067.12888379 energy(sigma->0) = -1067.12687553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.2111771E+03 (-0.1857704E+03)
number of electron 1080.0002846 magnetization
augmentation part 306.9352166 magnetization
Broyden mixing:
rms(total) = 0.12153E+03 rms(broyden)= 0.12153E+03
rms(prec ) = 0.12182E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4141
1.4609 1.4609 1.0484 1.0484 1.0115 0.5368 0.5368 0.5001 0.5001 0.3187
0.3187 0.3320 0.3320 0.2673 0.2673 0.2510 0.2178 0.2178 0.1810 0.1810
0.1605 0.1437 0.1196 0.0333 0.0333 0.0271 0.0090 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339912.31042738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.40433354
PAW double counting = 42938008.86897178-42952804.49136006
entropy T*S EENTRO = 0.02527618
eigenvalues EBANDS = -15694.45295269
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1278.30296974 eV
energy without entropy = -1278.32824593 energy(sigma->0) = -1278.31139514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2799502E+02 (-0.2579935E+02)
number of electron 1080.0002409 magnetization
augmentation part 306.9328284 magnetization
Broyden mixing:
rms(total) = 0.12253E+03 rms(broyden)= 0.12253E+03
rms(prec ) = 0.12283E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4018
1.4454 1.4454 1.0571 1.0284 1.0284 0.5367 0.5367 0.5054 0.5054 0.3182
0.3182 0.3292 0.3292 0.2670 0.2670 0.2493 0.2177 0.2177 0.1549 0.1811
0.1811 0.1622 0.1191 0.0332 0.0332 0.0268 0.0341 0.0499 0.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339914.67739044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.57167182
PAW double counting = 42907523.32243871-42922318.89754129
entropy T*S EENTRO = 0.04556209
eigenvalues EBANDS = -15720.31591955
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1306.29798977 eV
energy without entropy = -1306.34355186 energy(sigma->0) = -1306.31317713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2004485E+02 (-0.4900988E+01)
number of electron 1080.0002412 magnetization
augmentation part 306.0664549 magnetization
Broyden mixing:
rms(total) = 0.12283E+03 rms(broyden)= 0.12282E+03
rms(prec ) = 0.12313E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
1.4455 1.4455 1.0566 1.0286 1.0286 0.5367 0.5367 0.5054 0.5054 0.3182
0.3182 0.3292 0.3292 0.2670 0.2670 0.2494 0.2177 0.2177 0.1545 0.1812
0.1812 0.1622 0.1191 0.0332 0.0332 0.0331 0.0267 0.0028 0.0748 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339740.64408847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.61063427
PAW double counting = 43219506.65142418-43234308.74348520
entropy T*S EENTRO = -0.11722687
eigenvalues EBANDS = -15867.66358766
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1286.25314086 eV
energy without entropy = -1286.13591399 energy(sigma->0) = -1286.21406524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.5205802E+00 (-0.5298847E+00)
number of electron 1080.0002340 magnetization
augmentation part 306.1401742 magnetization
Broyden mixing:
rms(total) = 0.12261E+03 rms(broyden)= 0.12261E+03
rms(prec ) = 0.12290E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
1.4435 1.4435 1.0602 1.0277 1.0277 0.5367 0.5367 0.5054 0.5054 0.3182
0.3182 0.3290 0.3290 0.2669 0.2669 0.2493 0.2176 0.2176 0.1599 0.1815
0.1815 0.1619 0.1191 0.0463 0.0451 0.0451 0.0269 0.0331 0.0331 0.0731
0.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339741.64113034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.44612984
PAW double counting = 43274185.60361161-43288988.04571734
entropy T*S EENTRO = -0.02228102
eigenvalues EBANDS = -15865.72636233
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1285.73256069 eV
energy without entropy = -1285.71027967 energy(sigma->0) = -1285.72513368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.3862761E+00 (-0.3889146E-01)
number of electron 1080.0002336 magnetization
augmentation part 306.1366977 magnetization
Broyden mixing:
rms(total) = 0.12265E+03 rms(broyden)= 0.12265E+03
rms(prec ) = 0.12295E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3734
1.4412 1.4412 1.0560 1.0320 1.0320 0.5367 0.5367 0.5046 0.5046 0.3182
0.3182 0.3291 0.3291 0.2677 0.2677 0.2493 0.2177 0.2177 0.1756 0.1822
0.1822 0.1618 0.1190 0.0875 0.0875 0.0560 0.0269 0.0332 0.0332 0.0672
0.0672 0.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339743.01510290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.62955162
PAW double counting = 43262875.22913142-43277677.62726159
entropy T*S EENTRO = -0.03858567
eigenvalues EBANDS = -15864.94975857
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1286.11883680 eV
energy without entropy = -1286.08025113 energy(sigma->0) = -1286.10597491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.5392711E+01 (-0.9093642E-01)
number of electron 1080.0002353 magnetization
augmentation part 305.9769357 magnetization
Broyden mixing:
rms(total) = 0.12285E+03 rms(broyden)= 0.12285E+03
rms(prec ) = 0.12314E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
1.4664 1.4664 1.0885 1.0003 1.0003 0.5369 0.5369 0.5079 0.5079 0.3182
0.3182 0.3324 0.3324 0.2576 0.2576 0.1958 0.1958 0.2494 0.2142 0.2142
0.1846 0.1846 0.1594 0.1471 0.1471 0.1195 0.0598 0.0269 0.0332 0.0332
0.0853 0.0853 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339743.29539040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.95665484
PAW double counting = 43271595.91355822-43286398.33389311
entropy T*S EENTRO = -0.04414712
eigenvalues EBANDS = -15870.36151927
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1291.51154796 eV
energy without entropy = -1291.46740084 energy(sigma->0) = -1291.49683226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2155056E+01 (-0.3761643E+01)
number of electron 1080.0002342 magnetization
augmentation part 304.9233981 magnetization
Broyden mixing:
rms(total) = 0.12343E+03 rms(broyden)= 0.12343E+03
rms(prec ) = 0.12374E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
1.4655 1.4655 1.0858 1.0026 1.0026 0.5369 0.5369 0.5076 0.5076 0.3182
0.3182 0.3325 0.3325 0.2572 0.2572 0.2493 0.1908 0.1908 0.2140 0.2140
0.1846 0.1846 0.1592 0.1460 0.1460 0.1195 0.0599 0.0332 0.0332 0.0269
0.0139 0.0854 0.0854 0.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339758.52000064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3317.10854192
PAW double counting = 43262896.67500231-43277696.41167166
entropy T*S EENTRO = 0.00488544
eigenvalues EBANDS = -15856.86643781
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1289.35649156 eV
energy without entropy = -1289.36137700 energy(sigma->0) = -1289.35812004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.8001421E+00 (-0.5797528E+00)
number of electron 1080.0002393 magnetization
augmentation part 305.1352631 magnetization
Broyden mixing:
rms(total) = 0.12375E+03 rms(broyden)= 0.12375E+03
rms(prec ) = 0.12406E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
1.4676 1.4676 1.0858 1.0029 1.0029 0.5368 0.5368 0.5074 0.5074 0.3182
0.3182 0.3333 0.3333 0.2173 0.2542 0.2542 0.1879 0.1879 0.2492 0.2117
0.2117 0.1681 0.1681 0.1836 0.1836 0.1599 0.1189 0.0596 0.0269 0.0332
0.0332 0.0888 0.0888 0.0624 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339759.87462263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3316.58460295
PAW double counting = 43277681.12902225-43292480.81484102
entropy T*S EENTRO = -0.05228443
eigenvalues EBANDS = -15854.18141547
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1288.55634946 eV
energy without entropy = -1288.50406503 energy(sigma->0) = -1288.53892132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.1814911E+02 (-0.3840260E+01)
number of electron 1080.0002377 magnetization
augmentation part 305.2064526 magnetization
Broyden mixing:
rms(total) = 0.12376E+03 rms(broyden)= 0.12376E+03
rms(prec ) = 0.12406E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3512
1.4681 1.4681 1.0865 1.0025 1.0025 0.5368 0.5368 0.5073 0.5073 0.3182
0.3182 0.3334 0.3334 0.2054 0.2492 0.2538 0.2538 0.1801 0.1801 0.2114
0.2114 0.1836 0.1836 0.1676 0.1676 0.1600 0.1188 0.0595 0.0332 0.0332
0.0308 0.0269 0.0900 0.0900 0.0627 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339723.55914678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3316.13244798
PAW double counting = 43201757.06186057-43216558.86960006
entropy T*S EENTRO = 0.07517588
eigenvalues EBANDS = -15869.90116626
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1270.40723977 eV
energy without entropy = -1270.48241564 energy(sigma->0) = -1270.43229839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.3554632E+00 (-0.2997519E+01)
number of electron 1080.0002375 magnetization
augmentation part 305.1367380 magnetization
Broyden mixing:
rms(total) = 0.12370E+03 rms(broyden)= 0.12370E+03
rms(prec ) = 0.12400E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3507
1.4687 1.4687 1.0843 1.0036 1.0036 0.5368 0.5368 0.5076 0.5076 0.3182
0.3182 0.3328 0.3328 0.2138 0.2138 0.2535 0.2535 0.2494 0.1850 0.1850
0.2115 0.2115 0.1815 0.1815 0.1831 0.1831 0.1595 0.0596 0.0269 0.0332
0.0332 0.1194 0.0938 0.0938 0.0630 0.0840 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339717.72423744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.74757943
PAW double counting = 43191785.73613618-43206587.87493087
entropy T*S EENTRO = 0.14970146
eigenvalues EBANDS = -15875.45014057
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1270.76270293 eV
energy without entropy = -1270.91240439 energy(sigma->0) = -1270.81260342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.2654014E+01 (-0.1701420E+00)
number of electron 1080.0002378 magnetization
augmentation part 305.2674478 magnetization
Broyden mixing:
rms(total) = 0.12363E+03 rms(broyden)= 0.12363E+03
rms(prec ) = 0.12393E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3484
1.4721 1.4721 1.0852 1.0010 1.0010 0.5367 0.5367 0.5074 0.5074 0.2519
0.2519 0.3182 0.3182 0.3329 0.3329 0.2105 0.2105 0.2562 0.2562 0.2495
0.2132 0.2132 0.1905 0.1905 0.1838 0.1838 0.1592 0.0596 0.0269 0.0332
0.0332 0.1195 0.1050 0.1050 0.0879 0.0879 0.0629 0.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339715.38673067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.63649048
PAW double counting = 43174008.24605000-43188810.36588888
entropy T*S EENTRO = 0.10594403
eigenvalues EBANDS = -15874.99774327
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1268.10868942 eV
energy without entropy = -1268.21463345 energy(sigma->0) = -1268.14400409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.2906731E+00 (-0.1169261E-01)
number of electron 1080.0002378 magnetization
augmentation part 305.2738416 magnetization
Broyden mixing:
rms(total) = 0.12359E+03 rms(broyden)= 0.12359E+03
rms(prec ) = 0.12388E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3532
1.4920 1.4920 1.1108 0.9746 0.9746 0.5367 0.5367 0.5122 0.5122 0.3185
0.2763 0.2763 0.3185 0.3185 0.3315 0.3315 0.2228 0.2228 0.2508 0.2526
0.2526 0.2223 0.2223 0.2158 0.2158 0.1840 0.1840 0.1573 0.1289 0.1289
0.0596 0.0269 0.0332 0.0332 0.1204 0.0629 0.0959 0.0885 0.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339716.31319404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.66265427
PAW double counting = 43176722.70804968-43191524.95768844
entropy T*S EENTRO = 0.05753543
eigenvalues EBANDS = -15874.20990829
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1268.39936250 eV
energy without entropy = -1268.45689793 energy(sigma->0) = -1268.41854098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.4062422E+02 (-0.5669294E+00)
number of electron 1080.0002343 magnetization
augmentation part 305.7154579 magnetization
Broyden mixing:
rms(total) = 0.12292E+03 rms(broyden)= 0.12292E+03
rms(prec ) = 0.12321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3571
1.4983 1.4983 1.0957 0.9764 0.9764 0.5365 0.5365 0.5093 0.5093 0.3986
0.3264 0.3264 0.3192 0.3192 0.3372 0.3372 0.2611 0.2611 0.2719 0.2719
0.2398 0.2398 0.2521 0.2174 0.2174 0.1801 0.1801 0.1620 0.1442 0.1442
0.0596 0.0269 0.0332 0.0332 0.1259 0.1259 0.1030 0.0630 0.0865 0.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339734.88179325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3313.66171226
PAW double counting = 43198469.59997328-43213269.02091567
entropy T*S EENTRO = 0.14163213
eigenvalues EBANDS = -15815.92893958
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1227.77514194 eV
energy without entropy = -1227.91677407 energy(sigma->0) = -1227.82235265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.2282584E+02 (-0.9699556E+00)
number of electron 1080.0002484 magnetization
augmentation part 305.3205034 magnetization
Broyden mixing:
rms(total) = 0.12334E+03 rms(broyden)= 0.12334E+03
rms(prec ) = 0.12364E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3620
1.5451 1.5451 1.1029 0.9413 0.9413 0.5359 0.5359 0.4991 0.5123 0.5123
0.3707 0.3707 0.2994 0.2994 0.3198 0.3198 0.3359 0.3359 0.2602 0.2602
0.2922 0.2922 0.2472 0.2202 0.2202 0.1950 0.1950 0.0596 0.1521 0.1521
0.1632 0.0269 0.0332 0.0332 0.1321 0.1321 0.1202 0.0993 0.0630 0.0873
0.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339750.51715693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3315.12821250
PAW double counting = 43266520.30955177-43281317.47024605
entropy T*S EENTRO = 0.11891927
eigenvalues EBANDS = -15826.82344966
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.60098020 eV
energy without entropy = -1250.71989947 energy(sigma->0) = -1250.64061996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.3687560E+02 (-0.8711097E+00)
number of electron 1080.0002351 magnetization
augmentation part 305.6409321 magnetization
Broyden mixing:
rms(total) = 0.12441E+03 rms(broyden)= 0.12441E+03
rms(prec ) = 0.12470E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
1.5919 1.5919 1.1022 0.9173 0.9173 0.5978 0.5348 0.5348 0.5133 0.5133
0.3995 0.3995 0.3399 0.3399 0.3189 0.3189 0.3356 0.3356 0.2715 0.2715
0.2969 0.2969 0.2524 0.2231 0.2231 0.2048 0.2048 0.1733 0.1733 0.1448
0.1448 0.1573 0.0596 0.0332 0.0332 0.0269 0.1414 0.1224 0.1009 0.0630
0.0870 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339738.68625397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3314.07247204
PAW double counting = 43333870.05326909-43348654.95450935
entropy T*S EENTRO = 0.08380710
eigenvalues EBANDS = -15812.94735096
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1213.72537717 eV
energy without entropy = -1213.80918426 energy(sigma->0) = -1213.75331287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.3141900E+02 (-0.8868269E+01)
number of electron 1080.0002452 magnetization
augmentation part 305.8227621 magnetization
Broyden mixing:
rms(total) = 0.12543E+03 rms(broyden)= 0.12543E+03
rms(prec ) = 0.12572E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3586
1.5828 1.5828 1.1095 0.9140 0.9140 0.5600 0.5351 0.5351 0.5147 0.5147
0.3898 0.3898 0.3263 0.3263 0.3196 0.3196 0.3361 0.3361 0.2745 0.2745
0.3030 0.3030 0.2520 0.2223 0.2223 0.2045 0.2045 0.1106 0.1708 0.1708
0.1465 0.1465 0.1541 0.1468 0.0596 0.0269 0.0332 0.0332 0.1221 0.1009
0.0630 0.0870 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339741.37746661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3314.74345912
PAW double counting = 43506386.74226778-43521162.29042529
entropy T*S EENTRO = 0.00457495
eigenvalues EBANDS = -15788.78197127
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1182.30637242 eV
energy without entropy = -1182.31094737 energy(sigma->0) = -1182.30789741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.2043088E+02 (-0.1436130E+01)
number of electron 1080.0002379 magnetization
augmentation part 306.0345086 magnetization
Broyden mixing:
rms(total) = 0.12523E+03 rms(broyden)= 0.12523E+03
rms(prec ) = 0.12551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3649
1.5868 1.5868 1.1056 0.9151 0.9151 0.6445 0.5349 0.5349 0.4154 0.4154
0.5135 0.5135 0.3626 0.3626 0.3203 0.3203 0.3371 0.3371 0.2663 0.2663
0.3071 0.3071 0.2702 0.2702 0.2506 0.2212 0.2212 0.2056 0.2056 0.1482
0.1482 0.1662 0.1662 0.1522 0.1522 0.0596 0.0269 0.0332 0.0332 0.1218
0.1008 0.0630 0.0870 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339712.31987043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3314.02455022
PAW double counting = 43423154.65306501-43437933.42993297
entropy T*S EENTRO = 0.01261007
eigenvalues EBANDS = -15834.33086564
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1202.73725485 eV
energy without entropy = -1202.74986492 energy(sigma->0) = -1202.74145820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1284306E+02 (-0.5083440E+00)
number of electron 1080.0002404 magnetization
augmentation part 306.1128569 magnetization
Broyden mixing:
rms(total) = 0.12517E+03 rms(broyden)= 0.12517E+03
rms(prec ) = 0.12545E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3333
1.7196 0.8804 0.8916 0.8916 0.5591 0.5591 0.5585 0.5585 0.5991 0.5991
0.3800 0.3800 0.2795 0.2795 0.2964 0.2964 0.1705 0.1705 0.3019 0.3019
0.0534 0.2688 0.2181 0.2181 0.0244 0.0298 0.0298 0.2410 0.1522 0.1522
0.1810 0.1810 0.0627 0.0807 0.0861 0.1032 0.1195 0.1532 0.1532 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339721.47941553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3314.15479364
PAW double counting = 43447956.42120884-43462734.60961502
entropy T*S EENTRO = 0.04011319
eigenvalues EBANDS = -15813.07447106
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1189.89419704 eV
energy without entropy = -1189.93431024 energy(sigma->0) = -1189.90756811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.1002263E+04 (-0.2717665E+03)
number of electron 1080.0068183 magnetization
augmentation part 310.6127507 magnetization
Broyden mixing:
rms(total) = 0.90947E+02 rms(broyden)= 0.90947E+02
rms(prec ) = 0.91126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3357
1.7260 0.9202 0.8889 0.8889 0.5992 0.5992 0.5263 0.5263 0.5833 0.5833
0.4046 0.4046 0.3725 0.2883 0.2883 0.2851 0.2851 0.1725 0.1725 0.3047
0.3047 0.0534 0.2176 0.2176 0.0248 0.0309 0.0309 0.2492 0.2492 0.1471
0.1471 0.0627 0.1734 0.1734 0.0844 0.0871 0.0984 0.1210 0.1532 0.1532
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338238.90269612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3228.92241247
PAW double counting = 35773369.73897953-35788177.97275183
entropy T*S EENTRO = -0.03435434
eigenvalues EBANDS = -16178.03642655
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.63164795 eV
energy without entropy = -187.59729361 energy(sigma->0) = -187.62019650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.5291621E+02 (-0.1367776E+03)
number of electron 1079.9922240 magnetization
augmentation part 314.2144749 magnetization
Broyden mixing:
rms(total) = 0.64040E+02 rms(broyden)= 0.64040E+02
rms(prec ) = 0.64275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3414
1.7547 0.9148 0.8185 0.8185 0.6275 0.6275 0.5188 0.5188 0.5943 0.5943
0.5449 0.5449 0.3637 0.3637 0.3120 0.3120 0.2539 0.2539 0.1714 0.1714
0.3016 0.3016 0.0533 0.2168 0.2168 0.2501 0.2501 0.0247 0.0298 0.0298
0.1520 0.1520 0.1779 0.1779 0.1641 0.1641 0.0627 0.0845 0.0845 0.1014
0.1234 0.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338317.47669154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.66067912
PAW double counting = 36393841.45969376-36408617.10497961
entropy T*S EENTRO = 0.06129411
eigenvalues EBANDS = -16173.80104515
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240.54786042 eV
energy without entropy = -240.60915453 energy(sigma->0) = -240.56829179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.2243692E+02 (-0.6213580E+02)
number of electron 1079.9980344 magnetization
augmentation part 319.9787014 magnetization
Broyden mixing:
rms(total) = 0.54353E+02 rms(broyden)= 0.54352E+02
rms(prec ) = 0.54618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3478
1.7864 0.9153 0.8327 0.8327 0.6221 0.6221 0.5386 0.5386 0.6052 0.6052
0.6339 0.6339 0.3694 0.3694 0.3127 0.3127 0.2708 0.2708 0.1748 0.1748
0.3389 0.2881 0.2881 0.0542 0.2159 0.2159 0.0237 0.0297 0.0297 0.2365
0.2365 0.1497 0.1497 0.1805 0.1805 0.0627 0.0845 0.0855 0.1006 0.1231
0.1635 0.1489 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338331.89592423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3204.91226985
PAW double counting = 36844827.63591714-36859593.05157751
entropy T*S EENTRO = 0.06480109
eigenvalues EBANDS = -16134.42961852
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.11094328 eV
energy without entropy = -218.17574438 energy(sigma->0) = -218.13254365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.2273281E+02 (-0.4114748E+02)
number of electron 1080.0081031 magnetization
augmentation part 322.8188497 magnetization
Broyden mixing:
rms(total) = 0.48831E+02 rms(broyden)= 0.48830E+02
rms(prec ) = 0.49096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3549
1.7895 0.9172 0.8965 0.8965 0.6119 0.6119 0.7473 0.7473 0.5335 0.5335
0.5919 0.5919 0.4016 0.4016 0.3640 0.2767 0.2767 0.3011 0.3011 0.1792
0.1792 0.2970 0.2970 0.0540 0.2164 0.2164 0.0233 0.0295 0.0295 0.2393
0.2393 0.2441 0.1497 0.1497 0.1804 0.1804 0.1635 0.1489 0.1489 0.0627
0.1233 0.0853 0.0853 0.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338199.67604175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3204.23051922
PAW double counting = 37171803.87175958-37186557.94048946
entropy T*S EENTRO = -0.11895197
eigenvalues EBANDS = -16254.39811547
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.37813095 eV
energy without entropy = -195.25917899 energy(sigma->0) = -195.33848030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3602483E+08 (-0.2674851E+08)
number of electron 1078.6290169 magnetization
augmentation part 308.1130928 magnetization
Broyden mixing:
rms(total) = 0.13973E+03 rms(broyden)= 0.13973E+03
rms(prec ) = 0.13997E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3280
1.6396 1.6396 0.7443 0.9382 0.6540 0.6540 0.4546 0.4546 0.3838 0.3838
0.3761 0.3761 0.1782 0.1782 0.2690 0.2690 0.2958 0.2958 0.1000 0.2314
0.2314 0.2372 0.2372 0.1935 0.1935 0.0151 0.0014 0.0245 0.0596 0.0596
0.1579 0.1579 0.1826 0.1826 0.1721 0.0617 0.1291 0.0882 0.1174 0.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338236.67136439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3209.13276398
PAW double counting = 38067232.77113745-38082007.70983118
entropy T*S EENTRO = 0.01982274
eigenvalues EBANDS = -36041030.13921823
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36025023.94350073 eV
energy without entropy =-36025023.96332347 energy(sigma->0) =-36025023.95010831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3740
total energy-change (2. order) : 0.3577885E+08 (-0.5006519E+04)
number of electron 1108.9048905 magnetization
augmentation part 332.9933790 magnetization
Broyden mixing:
rms(total) = 0.46780E+02 rms(broyden)= 0.46776E+02
rms(prec ) = 0.47825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
1.6658 1.6658 0.7476 0.7861 0.6579 0.6579 0.4498 0.4498 0.4015 0.4015
0.1797 0.1797 0.3578 0.3578 0.2684 0.2684 0.3210 0.3210 0.0966 0.2490
0.2490 0.2255 0.2255 0.0149 0.0022 0.1928 0.1928 0.0289 0.0623 0.0623
0.1981 0.1981 0.1567 0.1567 0.1801 0.0629 0.1217 0.1217 0.1193 0.0919
0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -335839.72045579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.03411201
PAW double counting = 39984019.60314041-39998893.42887936
entropy T*S EENTRO = -0.01911498
eigenvalues EBANDS = -264504.79098265
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246178.66899146 eV
energy without entropy = -246178.64987648 energy(sigma->0) = -246178.66261980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3380
total energy-change (2. order) :-0.7888645E+05 (-0.3594207E+04)
number of electron 1079.6487119 magnetization
augmentation part 357.4767088 magnetization
Broyden mixing:
rms(total) = 0.44967E+02 rms(broyden)= 0.44948E+02
rms(prec ) = 0.46562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3177
1.6622 1.6622 0.7586 0.7867 0.6610 0.6610 0.4507 0.4507 0.3818 0.3818
0.2058 0.2058 0.3648 0.3648 0.2672 0.2672 0.3201 0.3201 0.0773 0.2159
0.2159 0.2194 0.2194 0.2192 0.2192 0.0156 0.2014 0.2014 0.0021 0.1839
0.1565 0.1565 0.0288 0.0640 0.0640 0.0978 0.0978 0.1439 0.0630 0.1187
0.0980 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337405.49983370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3288.32190949
PAW double counting = 40903288.55142162-40918403.28913076
entropy T*S EENTRO = 0.03526328
eigenvalues EBANDS = -341641.89075301
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325065.11793419 eV
energy without entropy = -325065.15319746 energy(sigma->0) = -325065.12968861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.3070383E+06 (-0.3589422E+04)
number of electron 1060.3453543 magnetization
augmentation part 366.2482148 magnetization
Broyden mixing:
rms(total) = 0.47320E+02 rms(broyden)= 0.47315E+02
rms(prec ) = 0.49806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
1.6396 1.6396 0.7657 0.7844 0.6704 0.6704 0.4668 0.4668 0.2280 0.2280
0.3885 0.3885 0.3607 0.3607 0.2722 0.2722 0.3276 0.3276 0.0789 0.1017
0.1017 0.2698 0.2698 0.2235 0.2235 0.1996 0.1996 0.0156 0.0020 0.0309
0.0647 0.0647 0.1960 0.1960 0.1532 0.1532 0.1827 0.0625 0.0933 0.1286
0.1019 0.1175 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337423.30409001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3247.38335471
PAW double counting = 41030510.83994076-41045675.56120151
entropy T*S EENTRO = -0.02852332
eigenvalues EBANDS = -648571.43152064
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -632103.44885112 eV
energy without entropy = -632103.42032780 energy(sigma->0) = -632103.43934335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2987752E+06 (-0.2718304E+04)
number of electron 1073.1768271 magnetization
augmentation part 359.3541063 magnetization
Broyden mixing:
rms(total) = 0.67996E+02 rms(broyden)= 0.67988E+02
rms(prec ) = 0.72103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3085
1.6401 1.6401 0.7477 0.7741 0.6697 0.6697 0.4660 0.4660 0.3971 0.3971
0.1861 0.3505 0.3505 0.2753 0.2753 0.3304 0.3304 0.1135 0.1135 0.1453
0.1453 0.2693 0.2693 0.2219 0.2219 0.2073 0.2073 0.1969 0.1969 0.1829
0.1528 0.1528 0.0158 0.0014 0.0230 0.0230 0.0604 0.0604 0.0607 0.1446
0.0903 0.1058 0.1058 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336946.38983870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.87587475
PAW double counting = 40930697.41522634-40945790.41592312
entropy T*S EENTRO = -0.05531550
eigenvalues EBANDS = -947864.68636396
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -930878.60315128 eV
energy without entropy = -930878.54783578 energy(sigma->0) = -930878.58471278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.2624258E+07 (-0.2063884E+04)
number of electron 1031.1102166 magnetization
augmentation part 320.3968783 magnetization
Broyden mixing:
rms(total) = 0.79279E+02 rms(broyden)= 0.79276E+02
rms(prec ) = 0.85241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2728
1.4223 1.4223 0.5591 0.5591 0.5873 0.4571 0.4571 0.3566 0.3566 0.3621
0.3621 0.3163 0.3163 0.2417 0.2417 0.0848 0.0848 0.1112 0.1112 0.2353
0.2353 0.2011 0.2011 0.2067 0.2067 0.1795 0.1530 0.1530 0.0346 0.0346
0.0125 0.0045 0.0544 0.0544 0.0303 0.0670 0.1285 0.0941 0.0941 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336935.96200845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3238.25431144
PAW double counting = 40886349.19969110-40901428.53596638
entropy T*S EENTRO = 0.01283757
eigenvalues EBANDS = -3572168.21576969
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3555136.59371552 eV
energy without entropy = -3555136.60655308 energy(sigma->0) = -3555136.59799470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3116
total energy-change (2. order) : 0.1760971E+07 (-0.4023282E+04)
number of electron 992.2514910 magnetization
augmentation part 332.6757609 magnetization
Broyden mixing:
rms(total) = 0.85927E+02 rms(broyden)= 0.85924E+02
rms(prec ) = 0.90973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2712
1.4184 1.4184 0.5906 0.5906 0.5767 0.4388 0.4388 0.3481 0.3481 0.3669
0.3669 0.3152 0.3152 0.2494 0.2494 0.2984 0.1375 0.1375 0.0773 0.0773
0.1968 0.1968 0.2024 0.2024 0.1854 0.1729 0.1729 0.1488 0.1488 0.0341
0.0341 0.0120 0.0084 0.0322 0.0510 0.0510 0.0694 0.1294 0.1223 0.0944
0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338650.38895441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.68576302
PAW double counting = 42388731.94932583-42403801.18982859
entropy T*S EENTRO = -0.20612699
eigenvalues EBANDS = -1809462.06970791
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1794165.56634015 eV
energy without entropy = -1794165.36021316 energy(sigma->0) = -1794165.49763116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3076
total energy-change (2. order) :-0.2608231E+07 (-0.6340090E+06)
number of electron 959.7964716 magnetization
augmentation part 272.2751279 magnetization
Broyden mixing:
rms(total) = 0.97409E+02 rms(broyden)= 0.97408E+02
rms(prec ) = 0.10413E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2683
1.4187 1.4187 0.5846 0.5846 0.4378 0.4378 0.5556 0.3532 0.3532 0.3717
0.3717 0.3150 0.3150 0.3319 0.2531 0.2531 0.0804 0.0804 0.0738 0.1308
0.1308 0.2072 0.2072 0.0409 0.0409 0.1995 0.1995 0.1937 0.1937 0.1848
0.1505 0.1505 0.0047 0.0110 0.0232 0.0535 0.0535 0.0686 0.0940 0.0940
0.1222 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338344.07288671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3156.75041980
PAW double counting = 42890183.28144853-42905197.09101398
entropy T*S EENTRO = -0.62844344
eigenvalues EBANDS = -4418003.72111399
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4402396.82840090 eV
energy without entropy = -4402396.19995746 energy(sigma->0) = -4402396.61891975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3284
total energy-change (2. order) :-0.1817740E+08 (-0.7786437E+04)
number of electron 954.4258730 magnetization
augmentation part 237.0157345 magnetization
Broyden mixing:
rms(total) = 0.10321E+03 rms(broyden)= 0.10321E+03
rms(prec ) = 0.11140E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2666
1.4216 1.4216 0.5832 0.5832 0.5556 0.4348 0.4348 0.3653 0.3653 0.3731
0.3731 0.3158 0.3158 0.3333 0.2393 0.2393 0.1350 0.1350 0.2253 0.2253
0.0793 0.0793 0.1988 0.1988 0.1127 0.1127 0.1899 0.1899 0.1871 0.0385
0.0385 0.1496 0.1496 0.0128 0.0033 0.0138 0.0687 0.0687 0.0651 0.0941
0.0941 0.1217 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338566.76358363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3125.54677974
PAW double counting = 42932386.75062260-42947558.99180710
entropy T*S EENTRO = -1.21180743
eigenvalues EBANDS = -22594990.60762612
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22579796.62423304 eV
energy without entropy =-22579795.41242561 energy(sigma->0) =-22579796.22029724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.4248357E+09 (-0.2377110E+07)
number of electron 957.7379014 magnetization
augmentation part 210.7645670 magnetization
Broyden mixing:
rms(total) = 0.11079E+03 rms(broyden)= 0.11078E+03
rms(prec ) = 0.11996E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2626
1.4199 1.4199 0.5790 0.5790 0.5557 0.4338 0.4338 0.3653 0.3653 0.3734
0.3734 0.3166 0.3166 0.3359 0.2395 0.2395 0.1614 0.1614 0.2242 0.2242
0.0768 0.0768 0.1990 0.1990 0.1900 0.1900 0.1874 0.1181 0.1181 0.1498
0.1498 0.0366 0.0366 0.0101 0.0101 0.0254 0.0254 0.0728 0.0728 0.0642
0.0941 0.0941 0.1207 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338567.86972829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3117.31211162
PAW double counting = 43018817.64427880-43033936.95098005
entropy T*S EENTRO = -1.40028068
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 : 3196
total energy-change (2. order) : 0.4027044E+09 (-0.7996550E+04)
number of electron 950.3241734 magnetization
augmentation part 195.6820139 magnetization
Broyden mixing:
rms(total) = 0.11177E+03 rms(broyden)= 0.11177E+03
rms(prec ) = 0.12185E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2384
1.2085 1.2085 0.5647 0.5647 0.4427 0.4427 0.3884 0.3884 0.3276 0.3276
0.1822 0.1822 0.3168 0.2426 0.2426 0.2164 0.2164 0.0573 0.0573 0.0977
0.0977 0.1820 0.1820 0.1871 0.0424 0.0424 0.0116 0.0116 0.0038 0.1616
0.1292 0.1292 0.0769 0.0769 0.0560 0.0640 0.1161 0.1111 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338641.16826398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3122.16976246
PAW double counting = 42943379.55214515-42958482.46695660
entropy T*S EENTRO = -1.95257875
eigenvalues EBANDS = -44726273.97013070
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44711089.18283353 eV
energy without entropy =-44711087.23025478 energy(sigma->0) =-44711088.53197394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.4010848E+09 (-0.9597183E+07)
number of electron 944.1390517 magnetization
augmentation part 193.0392468 magnetization
Broyden mixing:
rms(total) = 0.12005E+03 rms(broyden)= 0.12005E+03
rms(prec ) = 0.13080E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2369
1.2238 1.2238 0.5604 0.5604 0.3733 0.3733 0.3922 0.3922 0.3301 0.3301
0.1975 0.1975 0.2496 0.2496 0.2758 0.2758 0.1340 0.2597 0.0879 0.1956
0.1770 0.1770 0.0936 0.0936 0.1606 0.1408 0.1408 0.0358 0.0358 0.0966
0.0966 0.0155 0.0003 0.0671 0.0671 0.0298 0.0298 0.1161 0.0643 0.0951
0.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339148.89620534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3106.27357141
PAW double counting = 40327133.82149827-40342328.19605146
entropy T*S EENTRO = -1.93598855
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 : 3136
total energy-change (2. order) :-0.7138809E+09 (-0.8826113E+04)
number of electron 931.4948469 magnetization
augmentation part 179.7132815 magnetization
Broyden mixing:
rms(total) = 0.12522E+03 rms(broyden)= 0.12521E+03
rms(prec ) = 0.13619E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2367
1.2208 1.2208 0.5546 0.5546 0.3900 0.3900 0.3967 0.3967 0.3430 0.3430
0.1833 0.1833 0.2454 0.2454 0.2640 0.2640 0.2113 0.2113 0.2643 0.0785
0.1805 0.1805 0.1890 0.0972 0.0972 0.0515 0.1633 0.1362 0.1362 0.0358
0.0358 0.0190 0.0190 0.0002 0.0824 0.0824 0.1145 0.0949 0.0949 0.0556
0.0556 0.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339247.38602015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3107.68000613
PAW double counting = 41889887.62565106-41904976.82886022
entropy T*S EENTRO = -2.03160457
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 : 3160
total energy-change (2. order) : 0.3937161E+09 (-0.6442161E+06)
number of electron 950.3749992 magnetization
augmentation part 179.3327128 magnetization
Broyden mixing:
rms(total) = 0.13220E+03 rms(broyden)= 0.13219E+03
rms(prec ) = 0.14395E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2411
1.2223 1.2223 0.5604 0.5604 0.4059 0.4059 0.3878 0.3878 0.3402 0.3402
0.2365 0.2365 0.3191 0.3191 0.2594 0.2594 0.1300 0.1300 0.2575 0.1980
0.1980 0.1812 0.1812 0.1914 0.0843 0.0843 0.0355 0.0233 0.0233 0.0266
0.0266 0.0001 0.1354 0.1354 0.1559 0.0535 0.0535 0.1313 0.1018 0.1018
0.0713 0.0958 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339218.75373711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3094.21002727
PAW double counting = 41632287.10984325-41647393.00828341
entropy T*S EENTRO = -2.11979762
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 : 3328
total energy-change (2. order) : 0.2215883E+09 (-0.9265777E+04)
number of electron 966.6858277 magnetization
augmentation part 173.9157240 magnetization
Broyden mixing:
rms(total) = 0.14025E+03 rms(broyden)= 0.14024E+03
rms(prec ) = 0.15245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
1.2263 1.2263 0.5736 0.5736 0.4034 0.4034 0.4028 0.4028 0.3744 0.3744
0.2707 0.2707 0.2040 0.2040 0.3164 0.3164 0.2151 0.2151 0.2383 0.2383
0.0803 0.2302 0.1814 0.1814 0.1862 0.1862 0.0858 0.0858 0.1389 0.1389
0.0482 0.0269 0.0269 0.0210 0.0210 0.0005 0.1311 0.0493 0.0493 0.0802
0.0802 0.1128 0.0937 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338523.60637644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3101.98364831
PAW double counting = 41706293.97005609-41721243.12490974
entropy T*S EENTRO = -2.35212173
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 : 3368
total energy-change (2. order) : 0.2870876E+09 (-0.7868974E+07)
number of electron 975.0386164 magnetization
augmentation part 178.6298858 magnetization
Broyden mixing:
rms(total) = 0.14814E+03 rms(broyden)= 0.14814E+03
rms(prec ) = 0.15970E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2569
1.3211 0.9729 0.5373 0.5373 0.4445 0.4445 0.2851 0.2851 0.3022 0.3022
0.3993 0.3556 0.3556 0.3292 0.3292 0.2415 0.2415 0.0638 0.0638 0.2237
0.2237 0.2351 0.0763 0.0763 0.0156 0.0156 0.0359 0.0359 0.2120 0.1775
0.1775 0.1456 0.1456 0.1204 0.1204 0.0479 0.0828 0.0978 0.0978 0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338388.77133743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3123.68247186
PAW double counting = 41376411.40392833-41391461.15802354
entropy T*S EENTRO = -1.64361244
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 : 3152
total energy-change (2. order) :-0.1203887E+10 (-0.6766908E+04)
number of electron 948.8678437 magnetization
augmentation part 172.0283359 magnetization
Broyden mixing:
rms(total) = 0.14113E+03 rms(broyden)= 0.14113E+03
rms(prec ) = 0.15282E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2709
1.4394 0.9810 0.6871 0.4881 0.4881 0.4638 0.4638 0.3079 0.3079 0.3388
0.3388 0.3635 0.3635 0.3624 0.3254 0.3254 0.2185 0.2185 0.2161 0.2161
0.2176 0.2176 0.0643 0.0643 0.1532 0.1532 0.0776 0.0776 0.0157 0.0157
0.0363 0.0363 0.1766 0.1766 0.1429 0.1429 0.0479 0.0744 0.1056 0.0977
0.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338372.17101455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3106.24957601
PAW double counting = 39096807.05825683-39112085.40423574
entropy T*S EENTRO = -1.09934098
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 : 3152
total energy-change (2. order) : 0.1317930E+10 (-0.1243131E+05)
number of electron 974.4621863 magnetization
augmentation part 305.0132720 magnetization
Broyden mixing:
rms(total) = 0.10591E+03 rms(broyden)= 0.10586E+03
rms(prec ) = 0.11245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
1.4653 0.9724 0.7088 0.4905 0.4905 0.4636 0.4636 0.3071 0.3071 0.3400
0.3400 0.3631 0.3631 0.3325 0.3325 0.3522 0.2211 0.2211 0.2248 0.2248
0.0638 0.0638 0.1460 0.1460 0.0779 0.0779 0.0156 0.0156 0.0359 0.0359
0.2136 0.2136 0.1751 0.1751 0.1422 0.1422 0.0478 0.0688 0.0688 0.1073
0.0971 0.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337769.61117709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3062.99977090
PAW double counting = 36047225.61191444-36062792.39988129
entropy T*S EENTRO = -1.86939904
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 : 3048
total energy-change (2. order) : 0.9886409E+08 (-0.2697388E+08)
number of electron 972.4860852 magnetization
augmentation part 248.0457682 magnetization
Broyden mixing:
rms(total) = 0.12773E+03 rms(broyden)= 0.12743E+03
rms(prec ) = 0.13752E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2632
1.4574 0.9653 0.7074 0.4892 0.4892 0.4658 0.4658 0.3173 0.3173 0.3412
0.3412 0.3625 0.3625 0.3331 0.3331 0.3505 0.2237 0.2237 0.2371 0.2371
0.2140 0.2140 0.0641 0.0641 0.1344 0.1344 0.0942 0.0942 0.0154 0.0154
0.0328 0.0328 0.1737 0.1737 0.1395 0.1395 0.0663 0.0663 0.0467 0.0823
0.1048 0.0978 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337847.68142320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3087.49207012
PAW double counting = 36292140.65347245-36307968.21368808
entropy T*S EENTRO = -0.92596049
eigenvalues EBANDS = -44393304.86856300
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44378084.89090331 eV
energy without entropy =-44378083.96494282 energy(sigma->0) =-44378084.58224981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.7772950E+08 (-0.5306266E+05)
number of electron 890.8580258 magnetization
augmentation part 263.1300555 magnetization
Broyden mixing:
rms(total) = 0.12109E+03 rms(broyden)= 0.12089E+03
rms(prec ) = 0.12978E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2583
1.4707 0.9624 0.7073 0.4838 0.4838 0.4588 0.4588 0.3198 0.3198 0.3444
0.3444 0.3630 0.3630 0.3335 0.3335 0.3494 0.2238 0.2238 0.2371 0.2371
0.0768 0.2145 0.2145 0.0962 0.0962 0.0511 0.1300 0.1300 0.1748 0.1748
0.0159 0.0159 0.0253 0.0253 0.1396 0.1396 0.0749 0.0749 0.1069 0.0976
0.0976 0.0636 0.0550 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337817.05025252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3101.23815821
PAW double counting = 36017620.62385145-36033287.97639282
entropy T*S EENTRO = 0.03741869
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 : 2936
total energy-change (2. order) : 0.9792719E+07 (-0.5546455E+07)
number of electron 832.6789509 magnetization
augmentation part 246.1841395 magnetization
Broyden mixing:
rms(total) = 0.16451E+03 rms(broyden)= 0.16450E+03
rms(prec ) = 0.17613E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2652
1.3429 1.0755 0.6407 0.4303 0.4303 0.4356 0.4356 0.3353 0.3852 0.3852
0.4241 0.4241 0.3904 0.3904 0.2346 0.2346 0.1376 0.1376 0.0920 0.0920
0.2518 0.2518 0.0459 0.0459 0.1834 0.1834 0.1673 0.1673 0.0041 0.1197
0.1197 0.0930 0.0930 0.0400 0.0400 0.1026 0.0882 0.0508 0.0508 0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337767.05235481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2993.34862069
PAW double counting = 35956427.08574525-35972119.73470505
entropy T*S EENTRO = -0.03232621
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 : 3160
total energy-change (2. order) :-0.9285943E+08 (-0.1541504E+05)
number of electron 819.6373694 magnetization
augmentation part 253.3883532 magnetization
Broyden mixing:
rms(total) = 0.19879E+03 rms(broyden)= 0.19872E+03
rms(prec ) = 0.21043E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2625
1.3204 1.1537 0.6404 0.4503 0.4503 0.4236 0.4236 0.3475 0.4646 0.4646
0.3819 0.3819 0.3269 0.3269 0.2306 0.2306 0.2673 0.2673 0.1257 0.1257
0.0920 0.0920 0.1997 0.1840 0.1840 0.0385 0.0385 0.1515 0.1515 0.0062
0.0202 0.0593 0.0593 0.0996 0.0996 0.1185 0.1027 0.0445 0.0576 0.0800
0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338333.10811336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2953.76423330
PAW double counting = 36453460.60189687-36469430.77082351
entropy T*S EENTRO = 0.00040114
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 : 3280
total energy-change (2. order) :-0.4730657E+08 (-0.6742273E+06)
number of electron 751.7747110 magnetization
augmentation part 221.6379805 magnetization
Broyden mixing:
rms(total) = 0.22087E+03 rms(broyden)= 0.22082E+03
rms(prec ) = 0.23557E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2559
1.3238 1.1259 0.6703 0.4573 0.4573 0.4101 0.4101 0.3253 0.3693 0.3693
0.4114 0.4114 0.3820 0.3820 0.2317 0.2317 0.2587 0.2587 0.1279 0.1279
0.1044 0.1044 0.1859 0.1859 0.1625 0.1625 0.1716 0.0240 0.0240 0.0164
0.0515 0.0515 0.0053 0.0992 0.0992 0.0295 0.0521 0.0593 0.1196 0.1067
0.0945 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338573.39386107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2970.44310524
PAW double counting = 36191728.53993592-36207729.07914850
entropy T*S EENTRO = 0.02203843
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 : 2816
total energy-change (2. order) :-0.3501652E+09 (-0.5836604E+07)
number of electron 712.2438695 magnetization
augmentation part 165.1845976 magnetization
Broyden mixing:
rms(total) = 0.25318E+03 rms(broyden)= 0.25316E+03
rms(prec ) = 0.27180E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2511
1.3561 1.1024 0.6739 0.4505 0.4505 0.4155 0.4155 0.3185 0.4209 0.4209
0.3692 0.3692 0.3792 0.3792 0.2310 0.2310 0.2573 0.2573 0.1361 0.1361
0.1028 0.1028 0.1879 0.1879 0.1619 0.1619 0.1652 0.0284 0.0201 0.0201
0.0535 0.0535 0.0059 0.0985 0.0985 0.0161 0.0289 0.0512 0.0593 0.1155
0.1155 0.0959 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338609.31873625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2907.72748185
PAW double counting = 36206347.43266080-36222322.01494083
entropy T*S EENTRO = 0.03790674
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 : 2832
total energy-change (2. order) : 0.5880990E+09 (-0.6742682E+07)
number of electron 657.4567092 magnetization
augmentation part 142.0535002 magnetization
Broyden mixing:
rms(total) = 0.25517E+03 rms(broyden)= 0.25515E+03
rms(prec ) = 0.27385E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2463
1.3272 1.1382 0.6743 0.4580 0.4580 0.4063 0.4063 0.3195 0.3703 0.3703
0.4195 0.4195 0.3774 0.3774 0.2309 0.2309 0.2578 0.2578 0.1376 0.1376
0.1033 0.1033 0.1882 0.1882 0.1630 0.1630 0.1651 0.1000 0.1000 0.1140
0.1140 0.0966 0.0966 0.0336 0.0497 0.0497 0.0233 0.0233 0.0581 0.0509
0.0381 0.0165 0.0165 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338590.46800052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2876.20931945
PAW double counting = 36266096.77621595-36282057.33067162
entropy T*S EENTRO = 0.01621647
eigenvalues EBANDS = -14561249.61310488
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14547115.75683625 eV
energy without entropy =-14547115.77305272 energy(sigma->0) =-14547115.76224174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.2008840E+08 (-0.1707101E+07)
number of electron 826.4578585 magnetization
augmentation part 199.3335615 magnetization
Broyden mixing:
rms(total) = 0.23631E+03 rms(broyden)= 0.23508E+03
rms(prec ) = 0.25002E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2465
1.4178 1.0806 0.5936 0.5983 0.5983 0.3570 0.3570 0.3912 0.3912 0.3317
0.3317 0.3306 0.2823 0.2608 0.2608 0.1747 0.1747 0.1910 0.1910 0.2041
0.1850 0.0743 0.0743 0.1473 0.0979 0.0979 0.0783 0.0783 0.1025 0.0978
0.0978 0.0600 0.0281 0.0281 0.0197 0.0020 0.0277 0.0167 0.0167 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338545.04455571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2835.07008239
PAW double counting = 36150338.01221034-36166338.16420820
entropy T*S EENTRO = 0.00313223
eigenvalues EBANDS = -34649614.90378777
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34635516.37393783 eV
energy without entropy =-34635516.37707006 energy(sigma->0) =-34635516.37498191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.3324068E+08 (-0.2037237E+06)
number of electron 802.4132101 magnetization
augmentation part 291.5062534 magnetization
Broyden mixing:
rms(total) = 0.26675E+03 rms(broyden)= 0.26608E+03
rms(prec ) = 0.28349E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
1.4290 1.0914 0.5964 0.6676 0.5685 0.3453 0.3453 0.3547 0.3547 0.3867
0.3867 0.3356 0.1871 0.1871 0.2802 0.2566 0.2566 0.1902 0.1902 0.0928
0.0928 0.2049 0.1794 0.1178 0.1178 0.1489 0.1076 0.1076 0.1026 0.0620
0.0620 0.0716 0.0392 0.0195 0.0195 0.0197 0.0197 0.0028 0.0166 0.0166
0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338724.88716760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3087.01161762
PAW double counting = 36683440.57249737-36699243.00526018
entropy T*S EENTRO = 0.02938311
eigenvalues EBANDS = -1409205.64042549
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1394837.26616629 eV
energy without entropy = -1394837.29554940 energy(sigma->0) = -1394837.27596066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.3498617E+09 (-0.6131731E+06)
number of electron 779.0794616 magnetization
augmentation part 289.3257564 magnetization
Broyden mixing:
rms(total) = 0.26767E+03 rms(broyden)= 0.26764E+03
rms(prec ) = 0.28526E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2431
1.4377 1.0919 0.5847 0.7329 0.5340 0.3543 0.3543 0.3373 0.3373 0.3858
0.3858 0.3588 0.1985 0.1985 0.2714 0.2569 0.2569 0.1968 0.1968 0.1009
0.1009 0.2048 0.1781 0.1540 0.1025 0.1025 0.1080 0.1080 0.1020 0.0997
0.0624 0.0624 0.0746 0.0262 0.0262 0.0247 0.0247 0.0025 0.0310 0.0158
0.0158 0.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338603.18676757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2942.16605179
PAW double counting = 36794682.35895773-36810428.96434540
entropy T*S EENTRO = -0.03786092
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 : 2776
total energy-change (2. order) : 0.2308805E+09 (-0.1160534E+07)
number of electron 760.2797908 magnetization
augmentation part 296.0262812 magnetization
Broyden mixing:
rms(total) = 0.24945E+03 rms(broyden)= 0.24944E+03
rms(prec ) = 0.26397E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2415
1.4343 1.0887 0.7530 0.5905 0.5252 0.3556 0.3556 0.3461 0.3461 0.3808
0.3808 0.3384 0.1828 0.1828 0.3029 0.2216 0.2216 0.2435 0.2435 0.1095
0.1095 0.2010 0.1938 0.0941 0.0941 0.1341 0.1341 0.1401 0.0382 0.1113
0.0944 0.0944 0.0273 0.0273 0.0197 0.0702 0.0365 0.0365 0.0444 0.0484
0.0027 0.0137 0.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338786.18776768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2916.41618340
PAW double counting = 37329042.66693909-37344826.60716379
entropy T*S EENTRO = 0.02581502
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 : 3520
total energy-change (2. order) : 0.1037994E+09 (-0.9022692E+07)
number of electron 814.7513548 magnetization
augmentation part 396.3651695 magnetization
Broyden mixing:
rms(total) = 0.22859E+03 rms(broyden)= 0.22854E+03
rms(prec ) = 0.23592E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2381
1.4014 1.1385 0.8036 0.4758 0.3745 0.3745 0.4646 0.3551 0.3551 0.3914
0.3597 0.3597 0.3022 0.2254 0.2254 0.2797 0.2697 0.2392 0.1424 0.1424
0.1153 0.1153 0.1868 0.0964 0.0964 0.1272 0.1272 0.1363 0.1103 0.1103
0.1002 0.0785 0.0687 0.0687 0.0358 0.0498 0.0498 0.0219 0.0225 0.0225
0.0026 0.0268 0.0130 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338878.43044884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2895.47007694
PAW double counting = 37687753.69387260-37703486.54397638
entropy T*S EENTRO = -0.04735812
eigenvalues EBANDS = -16590794.64528017
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16576701.84992508 eV
energy without entropy =-16576701.80256696 energy(sigma->0) =-16576701.83413904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3028
total energy-change (2. order) :-0.1083350E+09 (-0.8642945E+04)
number of electron 712.3106827 magnetization
augmentation part 417.4889697 magnetization
Broyden mixing:
rms(total) = 0.21590E+03 rms(broyden)= 0.21587E+03
rms(prec ) = 0.21938E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2280
1.3506 1.3506 0.8284 0.5193 0.3076 0.3076 0.3650 0.3650 0.3689 0.2663
0.2917 0.1807 0.1807 0.2140 0.2140 0.1150 0.1150 0.1191 0.1191 0.1864
0.1756 0.1483 0.1334 0.1334 0.1010 0.1010 0.1096 0.1096 0.0721 0.0479
0.0479 0.0262 0.0262 0.0394 0.0237 0.0237 0.0183 0.0088 0.0054 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338566.35897053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.56249687
PAW double counting = 37536299.06527567-37552001.74309662
entropy T*S EENTRO = 0.01879452
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 : 3544
total energy-change (2. order) : 0.4800825E+08 (-0.1244439E+07)
number of electron 720.4831689 magnetization
augmentation part 421.8933803 magnetization
Broyden mixing:
rms(total) = 0.21657E+03 rms(broyden)= 0.21657E+03
rms(prec ) = 0.21939E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2248
1.3510 1.3510 0.8284 0.5196 0.3130 0.3130 0.3692 0.3692 0.3713 0.2698
0.2883 0.1951 0.1951 0.2165 0.2165 0.1107 0.1107 0.1197 0.1197 0.1865
0.1753 0.1493 0.1333 0.1333 0.1080 0.1080 0.1228 0.0919 0.0709 0.0477
0.0477 0.0516 0.0516 0.0238 0.0238 0.0209 0.0209 0.0067 0.0055 0.0051
0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337841.47318032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2811.61971351
PAW double counting = 38193512.10498329-38208987.05350745
entropy T*S EENTRO = 0.01219343
eigenvalues EBANDS = -76918725.38605617
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76903421.52266484 eV
energy without entropy =-76903421.53485827 energy(sigma->0) =-76903421.52672932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.1520178E+08 (-0.2108041E+06)
number of electron 682.9486117 magnetization
augmentation part 356.9726105 magnetization
Broyden mixing:
rms(total) = 0.22136E+03 rms(broyden)= 0.22136E+03
rms(prec ) = 0.22519E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
1.3470 1.3470 0.8452 0.5216 0.2827 0.3677 0.3677 0.3142 0.3142 0.3477
0.2913 0.1983 0.1983 0.2279 0.2279 0.1121 0.1121 0.1976 0.1766 0.1121
0.1121 0.1470 0.1379 0.1379 0.1168 0.1168 0.1190 0.0790 0.0790 0.0719
0.0648 0.0648 0.0498 0.0498 0.0274 0.0219 0.0231 0.0231 0.0169 0.0127
0.0052 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337750.49865001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2816.95012236
PAW double counting = 38205302.36418025-38220739.00580400
entropy T*S EENTRO = 0.01311856
eigenvalues EBANDS = -61717079.95035885
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61701641.47420280 eV
energy without entropy =-61701641.48732136 energy(sigma->0) =-61701641.47857565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.2952448E+09 (-0.2375677E+08)
number of electron 705.4885580 magnetization
augmentation part 431.7764347 magnetization
Broyden mixing:
rms(total) = 0.21959E+03 rms(broyden)= 0.21959E+03
rms(prec ) = 0.22218E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2187
1.3475 1.3475 0.8428 0.5215 0.3678 0.3678 0.3130 0.3130 0.2777 0.3490
0.2920 0.1980 0.1980 0.2195 0.2195 0.1131 0.1131 0.1989 0.1246 0.1246
0.1745 0.1460 0.1460 0.1226 0.1226 0.1271 0.1271 0.0640 0.0640 0.0306
0.0748 0.0650 0.0650 0.0488 0.0488 0.0220 0.0240 0.0240 0.0060 0.0060
0.0174 0.0174 0.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337794.27037197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2788.34986029
PAW double counting = 38455105.94294316-38470362.77909302
entropy T*S EENTRO = 0.00593666
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 : 3296
total energy-change (2. order) : 0.3170689E+09 (-0.1765591E+05)
number of electron 700.9050566 magnetization
augmentation part 417.5208168 magnetization
Broyden mixing:
rms(total) = 0.22015E+03 rms(broyden)= 0.22015E+03
rms(prec ) = 0.22279E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2163
1.3469 1.3469 0.8388 0.5185 0.3155 0.3155 0.2760 0.3658 0.3658 0.3625
0.2086 0.2086 0.2904 0.2223 0.2223 0.1146 0.1146 0.1981 0.1261 0.1261
0.1738 0.1439 0.1439 0.1229 0.1229 0.1305 0.1253 0.0466 0.0446 0.0446
0.0544 0.0544 0.0738 0.0691 0.0691 0.0508 0.0508 0.0215 0.0232 0.0232
0.0248 0.0042 0.0042 0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337857.91932171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2805.37896780
PAW double counting = 38489860.51125242-38505106.77652767
entropy T*S EENTRO = 0.01941753
eigenvalues EBANDS = -39893010.85959685
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39877500.99261960 eV
energy without entropy =-39877501.01203713 energy(sigma->0) =-39877500.99909211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.2821665E+12 (-0.2231558E+12)
number of electron 842.8491350 magnetization
augmentation part 475.0349591 magnetization
Broyden mixing:
rms(total) = 0.21451E+03 rms(broyden)= 0.21450E+03
rms(prec ) = 0.21684E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
1.4882 1.0391 0.5579 0.3780 0.3780 0.3623 0.3623 0.2218 0.2218 0.1939
0.1939 0.1722 0.1722 0.1948 0.1855 0.1855 0.1045 0.1045 0.1380 0.1380
0.1158 0.0982 0.0982 0.0690 0.0690 0.0468 0.0676 0.0676 0.0532 0.0532
0.0202 0.0202 0.0135 0.0135 0.0341 0.0283 0.0283 0.0197 0.0197 0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337934.56269183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2802.62068988
PAW double counting = 38548097.20089366-38563271.85555277
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( 91) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.2821713E+12 (-0.1473324E+05)
number of electron 753.9339525 magnetization
augmentation part 430.1741840 magnetization
Broyden mixing:
rms(total) = 0.22932E+03 rms(broyden)= 0.22931E+03
rms(prec ) = 0.23350E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1919
1.4875 1.0396 0.5108 0.4012 0.4012 0.3570 0.3570 0.2196 0.2196 0.1905
0.1905 0.2048 0.1958 0.1958 0.1553 0.1553 0.1099 0.1099 0.1621 0.1286
0.1286 0.1309 0.0777 0.0777 0.0930 0.0930 0.0450 0.0601 0.0601 0.0585
0.0585 0.0218 0.0218 0.0391 0.0391 0.0081 0.0081 0.0164 0.0164 0.0183
0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338104.00892687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2928.54518314
PAW double counting = 37387242.09879741-37402647.65214916
entropy T*S EENTRO = 0.00580023
eigenvalues EBANDS = -35144345.57434051
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35129117.93244687 eV
energy without entropy =-35129117.93824710 energy(sigma->0) =-35129117.93438028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.1607474E+09 (-0.9640979E+04)
number of electron 662.2208062 magnetization
augmentation part 355.1278234 magnetization
Broyden mixing:
rms(total) = 0.21883E+03 rms(broyden)= 0.21882E+03
rms(prec ) = 0.22279E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1922
1.4769 1.0534 0.5339 0.4028 0.4028 0.3562 0.3562 0.2055 0.2055 0.1988
0.1988 0.1902 0.1902 0.1943 0.1943 0.2091 0.1896 0.1091 0.1091 0.1228
0.1228 0.1210 0.0959 0.0959 0.1033 0.0529 0.0584 0.0584 0.0432 0.0674
0.0674 0.0137 0.0182 0.0182 0.0465 0.0465 0.0430 0.0237 0.0237 0.0167
0.0167 0.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338259.87485327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2862.81047933
PAW double counting = 37426354.84646557-37441758.20676557
entropy T*S EENTRO = -0.03241158
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 : 3056
total energy-change (2. order) : 0.7198881E+08 (-0.3004430E+07)
number of electron 699.5683590 magnetization
augmentation part 384.8683449 magnetization
Broyden mixing:
rms(total) = 0.22747E+03 rms(broyden)= 0.22746E+03
rms(prec ) = 0.23264E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1904
1.4546 1.0604 0.4495 0.4495 0.4002 0.3538 0.3538 0.2262 0.2262 0.2077
0.2077 0.1875 0.1875 0.2374 0.1911 0.1911 0.1715 0.1715 0.1091 0.1091
0.1090 0.1090 0.0588 0.0996 0.0996 0.0443 0.0510 0.0510 0.0851 0.0851
0.0736 0.0736 0.0131 0.0204 0.0204 0.0269 0.0269 0.0575 0.0428 0.0428
0.0165 0.0165 0.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338402.55651416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2778.17261891
PAW double counting = 37503585.74696347-37518759.25881387
entropy T*S EENTRO = -0.04206949
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 : 3616
total energy-change (2. order) :-0.3482303E+08 (-0.1431103E+05)
number of electron 696.2563420 magnetization
augmentation part 385.4676406 magnetization
Broyden mixing:
rms(total) = 0.22820E+03 rms(broyden)= 0.22820E+03
rms(prec ) = 0.23319E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1893
1.4506 1.0567 0.4462 0.4462 0.4127 0.3493 0.3493 0.2621 0.2621 0.1964
0.1964 0.1867 0.1867 0.2369 0.1893 0.1893 0.1680 0.1680 0.1076 0.1076
0.0833 0.1204 0.1204 0.1096 0.1096 0.0910 0.0910 0.0431 0.0477 0.0477
0.0685 0.0685 0.0719 0.0535 0.0535 0.0193 0.0193 0.0138 0.0243 0.0243
0.0180 0.0180 0.0174 0.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337893.77033586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2789.76688768
PAW double counting = 37285385.65573852-37300405.88435479
entropy T*S EENTRO = 0.01925096
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 : 3696
total energy-change (2. order) : 0.9313180E+08 (-0.1267987E+07)
number of electron 716.6271821 magnetization
augmentation part 444.3310826 magnetization
Broyden mixing:
rms(total) = 0.22544E+03 rms(broyden)= 0.22543E+03
rms(prec ) = 0.22922E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1655
1.1703 1.1703 0.3528 0.3336 0.3336 0.2556 0.1918 0.1918 0.1370 0.1862
0.1862 0.1586 0.1586 0.1174 0.1174 0.1586 0.1148 0.1148 0.1212 0.1212
0.0905 0.0905 0.0701 0.0701 0.0749 0.0749 0.0596 0.0596 0.0279 0.0279
0.0389 0.0389 0.0464 0.0464 0.0145 0.0145 0.0224 0.0224 0.0265 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337663.15100796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2780.40714029
PAW double counting = 37230416.01448984-37245286.68443207
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -65594975.55179761
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65578920.31241861 eV
energy without entropy =-65578920.31241861 energy(sigma->0) =-65578920.31241861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.2355117E+08 (-0.1591705E+05)
number of electron 690.7439875 magnetization
augmentation part 377.0639984 magnetization
Broyden mixing:
rms(total) = 0.23064E+03 rms(broyden)= 0.23064E+03
rms(prec ) = 0.23681E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1686
1.1946 1.1946 0.3996 0.3460 0.3460 0.2583 0.1874 0.1874 0.1749 0.1569
0.1569 0.1812 0.1812 0.1128 0.1128 0.1188 0.1188 0.1552 0.1552 0.1488
0.1166 0.0896 0.0896 0.0775 0.0775 0.0589 0.0589 0.0277 0.0277 0.0545
0.0545 0.0434 0.0434 0.0156 0.0156 0.0229 0.0229 0.0459 0.0459 0.0264
0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337517.84815821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2765.74851001
PAW double counting = 37152209.95408857-37167771.68486868
entropy T*S EENTRO = -0.00524997
eigenvalues EBANDS = -42043240.68550470
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42027745.86799410 eV
energy without entropy =-42027745.86274412 energy(sigma->0) =-42027745.86624411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.4360974E+09 (-0.4153587E+09)
number of electron 926.0805879 magnetization
augmentation part 401.6688090 magnetization
Broyden mixing:
rms(total) = 0.24774E+03 rms(broyden)= 0.24738E+03
rms(prec ) = 0.25093E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1663
1.1951 1.1951 0.4005 0.3387 0.3387 0.2626 0.1940 0.1940 0.1985 0.1985
0.1776 0.1776 0.1175 0.1175 0.1277 0.1277 0.1491 0.1491 0.0775 0.0775
0.1102 0.1102 0.0847 0.0847 0.0916 0.0916 0.0831 0.0831 0.0559 0.0559
0.0205 0.0149 0.0149 0.0069 0.0225 0.0225 0.0413 0.0413 0.0520 0.0117
0.0393 0.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337196.74297727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2738.84183393
PAW double counting = 36892895.76947785-36908454.38947867
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( 98) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.4657014E+09 (-0.1048114E+07)
number of electron 915.3766442 magnetization
augmentation part 286.4435398 magnetization
Broyden mixing:
rms(total) = 0.26648E+03 rms(broyden)= 0.26569E+03
rms(prec ) = 0.27742E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1633
1.2136 1.1560 0.4002 0.3373 0.3373 0.2620 0.2003 0.2003 0.2013 0.2013
0.1776 0.1776 0.1229 0.1229 0.1286 0.1286 0.1506 0.1506 0.0841 0.0841
0.1113 0.1113 0.0957 0.0957 0.0881 0.0881 0.0774 0.0774 0.0569 0.0569
0.0518 0.0471 0.0471 0.0240 0.0240 0.0198 0.0190 0.0190 0.0306 0.0262
0.0043 0.0043 0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337296.78889917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3024.04358596
PAW double counting = 36885836.38303064-36901296.56475610
entropy T*S EENTRO = 0.01913116
eigenvalues EBANDS = -12439877.06106460
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12423801.31578322 eV
energy without entropy =-12423801.33491439 energy(sigma->0) =-12423801.32216028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.5920060E+08 (-0.1453643E+06)
number of electron 818.3511305 magnetization
augmentation part 375.5731348 magnetization
Broyden mixing:
rms(total) = 0.25180E+03 rms(broyden)= 0.25154E+03
rms(prec ) = 0.26086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1650
1.2274 1.1754 0.4523 0.3618 0.3618 0.2577 0.2080 0.2080 0.1693 0.1637
0.1637 0.1828 0.1828 0.1658 0.1658 0.1330 0.1330 0.1208 0.1208 0.1222
0.1222 0.0985 0.0985 0.0855 0.0855 0.0618 0.0618 0.0642 0.0642 0.0660
0.0660 0.0458 0.0458 0.0509 0.0252 0.0226 0.0226 0.0311 0.0071 0.0071
0.0025 0.0127 0.0174 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337353.72936466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3089.65649002
PAW double counting = 36880173.07684732-36895643.34658667
entropy T*S EENTRO = -0.02392824
eigenvalues EBANDS = -71640472.27055597
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71624397.98390932 eV
energy without entropy =-71624397.95998108 energy(sigma->0) =-71624397.97593324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2628
total energy-change (2. order) : 0.4862900E+08 (-0.1549327E+05)
number of electron 773.7280134 magnetization
augmentation part 360.5946462 magnetization
Broyden mixing:
rms(total) = 0.24473E+03 rms(broyden)= 0.24466E+03
rms(prec ) = 0.25361E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1680
1.2377 1.2377 0.4017 0.3511 0.3511 0.2044 0.2044 0.2619 0.1130 0.1130
0.1639 0.1639 0.1769 0.1769 0.1156 0.1156 0.1624 0.1192 0.0754 0.0754
0.0450 0.0972 0.0972 0.0891 0.0891 0.0741 0.0741 0.0565 0.0476 0.0476
0.0380 0.0380 0.0310 0.0161 0.0135 0.0135 0.0124 0.0082 0.0082 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336904.45232437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2883.32361223
PAW double counting = 36756359.56208093-36771879.34671952
entropy T*S EENTRO = -0.01216310
eigenvalues EBANDS = -23011663.10254385
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22995395.37486878 eV
energy without entropy =-22995395.36270568 energy(sigma->0) =-22995395.37081441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2692
total energy-change (2. order) :-0.1146602E+09 (-0.9781585E+06)
number of electron 714.7535057 magnetization
augmentation part 395.9007292 magnetization
Broyden mixing:
rms(total) = 0.23830E+03 rms(broyden)= 0.23827E+03
rms(prec ) = 0.24413E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1678
1.2415 1.2415 0.4073 0.3505 0.3505 0.2013 0.2013 0.2597 0.2245 0.1147
0.1147 0.1699 0.1699 0.1184 0.1184 0.1589 0.1589 0.0566 0.1145 0.1145
0.1107 0.1082 0.0758 0.0758 0.0813 0.0813 0.0563 0.0563 0.0578 0.0419
0.0419 0.0499 0.0499 0.0312 0.0160 0.0123 0.0123 0.0082 0.0082 0.0024
0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336148.77518302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2844.11088448
PAW double counting = 37042287.69755890-37057556.54795349
entropy T*S EENTRO = -0.02055612
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.6004574E+08 (-0.7559246E+06)
number of electron 703.3410482 magnetization
augmentation part 404.5380272 magnetization
Broyden mixing:
rms(total) = 0.24027E+03 rms(broyden)= 0.24027E+03
rms(prec ) = 0.24619E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1668
1.2432 1.2432 0.4032 0.3528 0.3528 0.1985 0.1985 0.2775 0.2299 0.1737
0.1737 0.1166 0.1166 0.1697 0.1697 0.1182 0.1182 0.0612 0.1111 0.1111
0.1111 0.0765 0.0765 0.0849 0.0849 0.0673 0.0673 0.0823 0.0823 0.0161
0.0083 0.0083 0.0024 0.0125 0.0125 0.0392 0.0392 0.0135 0.0331 0.0501
0.0501 0.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336523.83137785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2800.86555234
PAW double counting = 36973444.48381969-36988767.86307343
entropy T*S EENTRO = -0.04691704
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.1148672E+09 (-0.3739845E+07)
number of electron 720.9395410 magnetization
augmentation part 396.1558791 magnetization
Broyden mixing:
rms(total) = 0.24729E+03 rms(broyden)= 0.24729E+03
rms(prec ) = 0.25387E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
1.2502 1.2502 0.4035 0.3548 0.3548 0.1971 0.1971 0.2797 0.2394 0.1800
0.1800 0.1173 0.1173 0.1205 0.1205 0.1700 0.1700 0.0689 0.0986 0.0986
0.1067 0.1067 0.1109 0.0849 0.0849 0.0654 0.0654 0.0905 0.0676 0.0676
0.0166 0.0084 0.0084 0.0024 0.0121 0.0121 0.0396 0.0396 0.0138 0.0315
0.0594 0.0526 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336775.23691182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2799.59447160
PAW double counting = 36979391.26255465-36994766.00914508
entropy T*S EENTRO = 0.02207726
eigenvalues EBANDS = -82850616.51806280
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82834158.23182730 eV
energy without entropy =-82834158.25390457 energy(sigma->0) =-82834158.23918639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.1924565E+08 (-0.1790402E+05)
number of electron 728.0584559 magnetization
augmentation part 461.1222607 magnetization
Broyden mixing:
rms(total) = 0.24432E+03 rms(broyden)= 0.24429E+03
rms(prec ) = 0.25022E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1656
1.2599 1.2599 0.4078 0.3671 0.3671 0.1765 0.1765 0.2691 0.2388 0.1121
0.1121 0.1628 0.1628 0.1613 0.1613 0.1705 0.1705 0.1199 0.1199 0.0825
0.0803 0.0803 0.1106 0.1025 0.1025 0.0838 0.0838 0.0693 0.0693 0.0551
0.0551 0.0169 0.0082 0.0082 0.0025 0.0120 0.0120 0.0396 0.0396 0.0140
0.0297 0.0556 0.0483 0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336632.68433734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2818.17547535
PAW double counting = 36659711.71478337-36675071.17381224
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -63605140.76075138
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63588506.07545336 eV
energy without entropy =-63588506.07545336 energy(sigma->0) =-63588506.07545336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.7787789E+08 (-0.1159528E+06)
number of electron 734.8868299 magnetization
augmentation part 424.2547058 magnetization
Broyden mixing:
rms(total) = 0.24155E+03 rms(broyden)= 0.24155E+03
rms(prec ) = 0.24756E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1527
1.3843 0.8853 0.3807 0.3078 0.3078 0.2336 0.2336 0.2021 0.2021 0.1353
0.1353 0.0768 0.1453 0.1453 0.1047 0.1047 0.1051 0.1051 0.1058 0.1058
0.0400 0.0399 0.0399 0.0773 0.0607 0.0414 0.0414 0.0488 0.0488 0.0483
0.0446 0.0446 0.0413 0.0413 0.0108 0.0108 0.0105 0.0057 0.0028 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -336650.66541804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2813.99028358
PAW double counting = 36512897.37715437-36528246.10958902
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( 106) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1402106E+09 (-0.2908865E+05)
number of electron 782.0108958 magnetization
augmentation part 464.5910989 magnetization
Broyden mixing:
rms(total) = 0.24141E+03 rms(broyden)= 0.24141E+03
rms(prec ) = 0.24834E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1571
1.3466 0.9731 0.3516 0.3355 0.3355 0.2583 0.2101 0.2101 0.2111 0.2111
0.1340 0.1340 0.0773 0.1495 0.1495 0.1158 0.1158 0.0398 0.1036 0.1036
0.1027 0.1027 0.0435 0.0435 0.0756 0.0052 0.0035 0.0032 0.0108 0.0108
0.0397 0.0397 0.0112 0.0493 0.0493 0.0615 0.0462 0.0462 0.0396 0.0396
0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338496.86401138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2859.11802890
PAW double counting = 34073946.80057026-34090742.05643197
entropy T*S EENTRO = 0.01015971
eigenvalues EBANDS = -1269144.00431533
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1255768.34281091 eV
energy without entropy = -1255768.35297062 energy(sigma->0) = -1255768.34619748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 3268
total energy-change (2. order) :-0.2351194E+07 (-0.1520550E+06)
number of electron 763.6473548 magnetization
augmentation part 423.7811751 magnetization
Broyden mixing:
rms(total) = 0.23220E+03 rms(broyden)= 0.23220E+03
rms(prec ) = 0.23895E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1626
1.3357 0.9984 0.3910 0.3910 0.3515 0.2864 0.2864 0.2302 0.2302 0.1352
0.1352 0.1609 0.1609 0.0749 0.1468 0.1468 0.1196 0.1196 0.1211 0.1211
0.0929 0.0929 0.0399 0.0398 0.0398 0.0727 0.0421 0.0421 0.0054 0.0054
0.0024 0.0111 0.0111 0.0114 0.0498 0.0498 0.0607 0.0482 0.0482 0.0370
0.0370 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337821.55333201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2915.50928065
PAW double counting = 33217283.38717012-33234514.18772388
entropy T*S EENTRO = 0.02079032
eigenvalues EBANDS = -3620634.01759215
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3606962.18821805 eV
energy without entropy = -3606962.20900838 energy(sigma->0) = -3606962.19514816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.1757284E+09 (-0.1347933E+05)
number of electron 708.5641952 magnetization
augmentation part 360.8021485 magnetization
Broyden mixing:
rms(total) = 0.22495E+03 rms(broyden)= 0.22495E+03
rms(prec ) = 0.23203E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
1.3400 1.0661 0.7416 0.3757 0.3757 0.3096 0.3096 0.2511 0.2511 0.2578
0.1344 0.1344 0.1613 0.1613 0.0750 0.1428 0.1428 0.1171 0.1171 0.1147
0.1147 0.0999 0.0999 0.0400 0.0404 0.0404 0.0742 0.0050 0.0050 0.0026
0.0111 0.0111 0.0412 0.0412 0.0112 0.0501 0.0501 0.0597 0.0466 0.0466
0.0374 0.0374 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -338927.68316356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2920.88871872
PAW double counting = 32151104.01771714-32168463.98449546
entropy T*S EENTRO = 0.00234004
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 : 3464
total energy-change (2. order) :-0.8555326E+09 (-0.3160412E+06)
number of electron 722.1147390 magnetization
augmentation part 359.5175034 magnetization
Broyden mixing:
rms(total) = 0.21980E+03 rms(broyden)= 0.21980E+03
rms(prec ) = 0.22670E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1903
1.4222 1.4222 0.8605 0.3161 0.3161 0.3180 0.3180 0.3198 0.2287 0.2287
0.2526 0.1401 0.1401 0.1681 0.1681 0.0762 0.1229 0.1229 0.1385 0.1385
0.1317 0.1317 0.0401 0.0946 0.0946 0.0406 0.0406 0.0756 0.0423 0.0423
0.0051 0.0051 0.0026 0.0110 0.0110 0.0112 0.0496 0.0496 0.0609 0.0479
0.0479 0.0369 0.0369 0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339353.74619535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2897.57889960
PAW double counting = 30759767.07040190-30777321.91585470
entropy T*S EENTRO = 0.00141350
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 : 3656
total energy-change (2. order) : 0.1009245E+10 (-0.3287475E+07)
number of electron 889.2034184 magnetization
augmentation part 523.2326441 magnetization
Broyden mixing:
rms(total) = 0.19678E+03 rms(broyden)= 0.19670E+03
rms(prec ) = 0.19837E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1691
1.4100 1.2475 0.4848 0.3702 0.3702 0.2870 0.2870 0.1654 0.1654 0.1917
0.1917 0.1395 0.1395 0.0718 0.0718 0.1172 0.1025 0.0863 0.0863 0.0292
0.0292 0.0773 0.0773 0.0653 0.0653 0.0555 0.0555 0.0543 0.0321 0.0321
0.0176 0.0176 0.0404 0.0404 0.0311 0.0311 0.0135 0.0078 0.0019 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339958.70091883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2929.31244764
PAW double counting = 28582193.76414523-28599955.36526307
entropy T*S EENTRO = -0.03012280
eigenvalues EBANDS = -25634019.70316749
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25623002.06969042 eV
energy without entropy =-25623002.03956762 energy(sigma->0) =-25623002.05964949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 3020
total energy-change (2. order) : 0.2408608E+08 (-0.1909728E+05)
number of electron 786.6025303 magnetization
augmentation part 468.4982465 magnetization
Broyden mixing:
rms(total) = 0.20528E+03 rms(broyden)= 0.20525E+03
rms(prec ) = 0.20823E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1754
1.6109 1.2077 0.4411 0.3887 0.3887 0.2768 0.2768 0.2674 0.2064 0.2064
0.1630 0.1630 0.1385 0.1385 0.0718 0.0718 0.1165 0.1050 0.0850 0.0850
0.0810 0.0810 0.0302 0.0302 0.0661 0.0661 0.0545 0.0545 0.0547 0.0305
0.0305 0.0177 0.0177 0.0405 0.0405 0.0311 0.0311 0.0074 0.0017 0.0017
0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340045.62450741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.91888909
PAW double counting = 28021949.99405638-28040393.11959569
entropy T*S EENTRO = 0.01173211
eigenvalues EBANDS = -1547368.65738816
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1536920.82362479 eV
energy without entropy = -1536920.83535690 energy(sigma->0) = -1536920.82753550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.3747817E+07 (-0.4303950E+05)
number of electron 836.5051335 magnetization
augmentation part 502.3689360 magnetization
Broyden mixing:
rms(total) = 0.20020E+03 rms(broyden)= 0.20019E+03
rms(prec ) = 0.20278E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1782
1.6503 1.1642 0.4268 0.4095 0.4095 0.2888 0.2888 0.2682 0.2682 0.1704
0.1704 0.1867 0.1867 0.1419 0.1419 0.0687 0.0687 0.1182 0.1029 0.0862
0.0862 0.0811 0.0811 0.0305 0.0305 0.0661 0.0661 0.0554 0.0554 0.0539
0.0407 0.0407 0.0313 0.0313 0.0286 0.0286 0.0172 0.0172 0.0073 0.0016
0.0018 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340499.47761674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3023.94594218
PAW double counting = 27269794.30300899-27288114.37588006
entropy T*S EENTRO = 0.04229616
eigenvalues EBANDS = -5294751.32188561
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5284738.23094620 eV
energy without entropy = -5284738.27324235 energy(sigma->0) = -5284738.24504492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) :-0.1275267E+09 (-0.3214586E+06)
number of electron 774.9456734 magnetization
augmentation part 438.5291643 magnetization
Broyden mixing:
rms(total) = 0.20000E+03 rms(broyden)= 0.19999E+03
rms(prec ) = 0.20286E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1863
1.6199 1.1654 0.4403 0.4403 0.3825 0.3825 0.3878 0.3049 0.3049 0.2424
0.2119 0.2119 0.1571 0.1571 0.1378 0.1378 0.0706 0.0706 0.1186 0.1037
0.0888 0.0888 0.0834 0.0834 0.0323 0.0323 0.0653 0.0653 0.0563 0.0539
0.0539 0.0293 0.0293 0.0179 0.0179 0.0384 0.0384 0.0314 0.0314 0.0072
0.0017 0.0017 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340514.52716269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3057.84369986
PAW double counting = 27004268.00956777-27022728.47211885
entropy T*S EENTRO = -0.02485046
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 3612
total energy-change (2. order) : 0.6910083E+08 (-0.5132456E+08)
number of electron 1045.3260801 magnetization
augmentation part 380.2093598 magnetization
Broyden mixing:
rms(total) = 0.33309E+03 rms(broyden)= 0.33272E+03
rms(prec ) = 0.33773E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1821
1.6213 1.1628 0.4401 0.4401 0.3979 0.3827 0.3827 0.3005 0.3005 0.2445
0.2113 0.2113 0.1557 0.1557 0.1365 0.1365 0.0707 0.0707 0.1179 0.1056
0.0891 0.0891 0.0834 0.0834 0.0320 0.0320 0.0656 0.0656 0.0560 0.0542
0.0542 0.0288 0.0288 0.0185 0.0185 0.0383 0.0383 0.0308 0.0308 0.0172
0.0078 0.0019 0.0019 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339540.08914455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.34153494
PAW double counting = 26949612.24973825-26968100.02701470
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -63721318.08895204
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63710564.96064921 eV
energy without entropy =-63710564.96064921 energy(sigma->0) =-63710564.96064921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.4578489E+08 (-0.2834604E+06)
number of electron 1032.6517694 magnetization
augmentation part 342.2459383 magnetization
Broyden mixing:
rms(total) = 0.38844E+03 rms(broyden)= 0.38694E+03
rms(prec ) = 0.40167E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1667
1.6403 0.4657 0.4657 0.4486 0.4486 0.2812 0.2812 0.2818 0.1871 0.1871
0.2050 0.2005 0.2005 0.1587 0.1587 0.1121 0.1047 0.1047 0.0618 0.0618
0.0692 0.0692 0.0753 0.0441 0.0369 0.0505 0.0505 0.0176 0.0176 0.0236
0.0236 0.0142 0.0142 0.0351 0.0271 0.0244 0.0118 0.0038 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -339634.63626564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3396.03358627
PAW double counting = 26952464.00874079-26970798.23838498
entropy T*S EENTRO = 0.03297941
eigenvalues EBANDS = -17936914.46576134
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17925678.61191659 eV
energy without entropy =-17925678.64489601 energy(sigma->0) =-17925678.62290973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.1527697E+11 (-0.1061185E+11)
number of electron 1036.5565247 magnetization
augmentation part 295.8539873 magnetization
Broyden mixing:
rms(total) = 0.83317E+03 rms(broyden)= 0.83297E+03
rms(prec ) = 0.84501E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1638
1.6350 0.4820 0.4820 0.4561 0.4561 0.2777 0.2777 0.2775 0.1822 0.1822
0.2033 0.1967 0.1967 0.1569 0.1569 0.1180 0.1069 0.1069 0.0481 0.0382
0.0620 0.0620 0.0697 0.0697 0.0741 0.0273 0.0273 0.0496 0.0496 0.0133
0.0133 0.0355 0.0304 0.0264 0.0264 0.0141 0.0141 0.0092 0.0035 0.0015
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340851.68647988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3683.94447851
PAW double counting = 21413855.78264475-21433245.22018839
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( 117) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.1522039E+11 (-0.8184233E+06)
number of electron 826.1791086 magnetization
augmentation part 311.4370080 magnetization
Broyden mixing:
rms(total) = 0.39684E+03 rms(broyden)= 0.39661E+03
rms(prec ) = 0.40546E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1683
1.6195 0.5086 0.5086 0.4568 0.4568 0.2852 0.2852 0.3043 0.2777 0.1832
0.1832 0.2117 0.1954 0.1954 0.1594 0.1594 0.0997 0.0997 0.1007 0.0465
0.0620 0.0620 0.0735 0.0695 0.0695 0.0371 0.0505 0.0505 0.0302 0.0302
0.0156 0.0156 0.0357 0.0322 0.0322 0.0267 0.0118 0.0118 0.0097 0.0035
0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -340479.81846505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3626.75321297
PAW double counting = 21387752.57690743-21406904.00168545
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -74510849.26376246
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74501045.10060368 eV
energy without entropy =-74501045.10060368 energy(sigma->0) =-74501045.10060368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.7014066E+08 (-0.6603059E+05)
number of electron 899.9298483 magnetization
augmentation part 517.5470817 magnetization
Broyden mixing:
rms(total) = 0.22104E+03 rms(broyden)= 0.21976E+03
rms(prec ) = 0.22559E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1735
1.6071 0.6786 0.4720 0.3974 0.3974 0.3678 0.3678 0.2939 0.2939 0.2598
0.1779 0.1779 0.1990 0.1990 0.1481 0.1481 0.1569 0.1295 0.1086 0.1086
0.0447 0.0324 0.0609 0.0609 0.0732 0.0670 0.0670 0.0250 0.0303 0.0303
0.0515 0.0515 0.0124 0.0350 0.0318 0.0318 0.0267 0.0115 0.0115 0.0093
0.0035 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337110.17682808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3413.95313486
PAW double counting = 21452950.97207768-21472253.58160844
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -4373192.46423964
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4360382.63847682 eV
energy without entropy = -4360382.64427472 energy(sigma->0) = -4360382.64040945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.3738354E+07 (-0.5517020E+05)
number of electron 899.2165788 magnetization
augmentation part 465.0941985 magnetization
Broyden mixing:
rms(total) = 0.19920E+03 rms(broyden)= 0.19914E+03
rms(prec ) = 0.20369E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1864
1.6783 1.1151 0.4376 0.4376 0.3958 0.3958 0.3610 0.3610 0.2798 0.1808
0.1808 0.2171 0.2171 0.1912 0.1912 0.1535 0.1535 0.1351 0.1212 0.1152
0.1152 0.0447 0.0347 0.0601 0.0601 0.0773 0.0661 0.0661 0.0213 0.0292
0.0292 0.0504 0.0504 0.0132 0.0350 0.0324 0.0324 0.0268 0.0119 0.0119
0.0099 0.0035 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337355.04451430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3335.89339770
PAW double counting = 21190567.04393057-21211526.98754500
entropy T*S EENTRO = 0.01069604
eigenvalues EBANDS = -632858.69220073
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622029.12304684 eV
energy without entropy = -622029.13374288 energy(sigma->0) = -622029.12661219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.7137646E+06 (-0.3432138E+05)
number of electron 889.2345745 magnetization
augmentation part 456.1154495 magnetization
Broyden mixing:
rms(total) = 0.20413E+03 rms(broyden)= 0.20413E+03
rms(prec ) = 0.20956E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
1.9116 1.4930 0.6228 0.3839 0.3839 0.3099 0.3099 0.2576 0.2576 0.1550
0.1550 0.1924 0.1924 0.2056 0.2056 0.1937 0.1467 0.1467 0.1616 0.0541
0.0541 0.0228 0.0658 0.0658 0.0723 0.0723 0.0644 0.0544 0.0544 0.0485
0.0372 0.0372 0.0356 0.0191 0.0191 0.0085 0.0085 0.0033 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -337166.63665131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3396.84720014
PAW double counting = 20323215.55554973-20344849.27997426
entropy T*S EENTRO = 0.00579809
eigenvalues EBANDS = -1346198.83411804
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1335793.68900676 eV
energy without entropy = -1335793.69480485 energy(sigma->0) = -1335793.69093946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.5435627E+06 (-0.1829417E+06)
number of electron 946.6435359 magnetization
augmentation part 369.4003263 magnetization
Broyden mixing:
rms(total) = 0.16831E+03 rms(broyden)= 0.16825E+03
rms(prec ) = 0.17371E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2301
2.1096 1.4985 0.9605 0.4448 0.3737 0.3737 0.3082 0.3082 0.2532 0.2532
0.1537 0.1537 0.1917 0.1917 0.2050 0.2050 0.1927 0.1636 0.1465 0.1465
0.0536 0.0536 0.0230 0.0651 0.0651 0.0718 0.0718 0.0644 0.0555 0.0555
0.0490 0.0374 0.0374 0.0361 0.0191 0.0191 0.0087 0.0087 0.0032 0.0015
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -346629.55148189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3571.17375115
PAW double counting = 12108767.33531478-12132933.26883704
entropy T*S EENTRO = -0.04787176
eigenvalues EBANDS = -790815.27826006
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -792230.98419592 eV
energy without entropy = -792230.93632416 energy(sigma->0) = -792230.96823867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1447088E+07 (-0.4375782E+05)
number of electron 841.5383071 magnetization
augmentation part 368.5395589 magnetization
Broyden mixing:
rms(total) = 0.18611E+03 rms(broyden)= 0.18608E+03
rms(prec ) = 0.19288E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2503
2.2771 1.4931 1.3178 0.5215 0.4786 0.3803 0.3803 0.2998 0.2998 0.2569
0.2569 0.1543 0.1543 0.1911 0.1911 0.2058 0.2058 0.1904 0.1644 0.1466
0.1466 0.0537 0.0537 0.0228 0.0644 0.0644 0.0765 0.0560 0.0560 0.0681
0.0635 0.0492 0.0375 0.0375 0.0356 0.0192 0.0192 0.0084 0.0084 0.0032
0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -345379.74198917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3688.51115614
PAW double counting = 11020743.47662180-11044631.34885465
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -2239548.88583712
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2239319.32991620 eV
energy without entropy = -2239319.33571411 energy(sigma->0) = -2239319.33184884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 3380
total energy-change (2. order) :-0.1725923E+09 (-0.1885466E+07)
number of electron 814.8559562 magnetization
augmentation part 360.7442446 magnetization
Broyden mixing:
rms(total) = 0.20043E+03 rms(broyden)= 0.20042E+03
rms(prec ) = 0.20837E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2563
2.3069 1.4980 1.3764 0.5113 0.5113 0.4461 0.3629 0.3629 0.2908 0.2908
0.2578 0.2578 0.2095 0.2095 0.1911 0.1911 0.1512 0.1512 0.1904 0.1638
0.1453 0.1453 0.0532 0.0532 0.0231 0.0646 0.0646 0.0763 0.0559 0.0559
0.0677 0.0637 0.0489 0.0372 0.0372 0.0358 0.0192 0.0192 0.0082 0.0082
0.0032 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 246968.05576709
-Hartree energ DENC = -347190.56792866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3611.90378845
PAW double counting = 10040465.63582530-10063310.46713437
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) =******************
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----------------------------------------- Iteration 1( 124) ---------------------------------------
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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 : 3895 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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