vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.09.08 10:26:25
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ge_d 03Jul2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Al 04Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.013 0.329- 149 0.61 124 1.45 187 1.51 40 2.38 4 2.38 102 2.61
2 0.040 0.951 0.329- 215 0.93 73 0.98 139 1.87 24 2.38 4 2.38
3 0.915 0.826 0.246- 89 1.80 24 2.36 7 2.36 63 2.38 31 2.38
4 0.197 0.982 0.287- 87 0.22 149 1.82 66 2.19 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
6 0.978 0.638 0.246- 114 1.94 18 2.36 7 2.36 50 2.38 8 2.38
7 0.947 0.732 0.287- 89 0.80 143 1.22 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.607 0.204- 114 2.33 6 2.38 5 2.38
9 0.728 0.388 0.246- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.482 0.287- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.290 0.201 0.329- 28 2.38 38 2.38
12 0.165 0.076 0.246- 105 1.83 28 2.36 4 2.36 14 2.38 23 2.38
13 0.478 0.138 0.246- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.107 0.204- 12 2.38 13 2.38
15 0.853 0.013 0.246- 24 2.36 62 2.36 42 2.38 23 2.38 105 2.47
16 0.384 0.920 0.204- 29 2.38 39 2.38
17 0.603 0.763 0.246- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.009 0.545 0.287- 6 2.36 51 2.36 49 2.38 33 2.38 114 2.72
19 0.322 0.607 0.287- 142 2.18 52 2.36 44 2.36 47 2.38 49 2.38
20 0.103 0.263 0.246- 141 1.69 28 2.36 21 2.36 22 2.38 27 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- 127 1.55 141 1.70 93 2.21 57 2.38 20 2.38
23 0.009 0.045 0.204- 66 2.15 105 2.18 12 2.38 15 2.38
24 0.884 0.920 0.287- 139 1.53 73 1.54 3 2.36 15 2.36 2 2.38 41 2.38
25 0.634 0.670 0.287- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.384 0.420 0.287- 165 1.16 52 2.36 35 2.36 53 2.38 34 2.38
27 0.259 0.295 0.204- 130 0.96 35 2.38 20 2.38
28 0.134 0.170 0.287- 105 2.15 20 2.36 12 2.36 59 2.38 11 2.38
29 0.228 0.888 0.246- 158 1.83 87 2.27 4 2.36 45 2.36 31 2.38 16 2.38
30 0.103 0.763 0.329- 143 1.57 45 2.38 7 2.38
31 0.072 0.857 0.204- 68 0.36 29 2.38 3 2.38
32 0.790 0.701 0.329- 167 1.77 25 2.38 7 2.38
33 0.853 0.513 0.329- 10 2.38 18 2.38
34 0.540 0.451 0.329- 10 2.38 26 2.38
35 0.415 0.326 0.246- 165 1.69 130 2.08 26 2.36 38 2.36 37 2.38 27 2.38
36 0.603 0.263 0.329- 38 2.38 58 2.38
37 0.572 0.357 0.204- 9 2.38 35 2.38
38 0.447 0.232 0.287- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.540 0.951 0.246- 175 1.19 46 2.36 40 2.36 16 2.38 42 2.38 124 2.72
40 0.509 0.045 0.287- 175 1.26 124 1.63 13 2.36 39 2.36 1 2.38 60 2.38
41 0.728 0.888 0.329- 120 1.97 46 2.38 24 2.38
42 0.697 0.982 0.204- 217 1.65 39 2.38 15 2.38
43 0.415 0.826 0.329- 201 1.11 46 2.38 45 2.38 120 2.76
44 0.290 0.701 0.246- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.259 0.795 0.287- 201 1.82 44 2.36 29 2.36 30 2.38 43 2.38
46 0.572 0.857 0.287- 17 2.36 39 2.36 41 2.38 43 2.38 120 2.63
47 0.478 0.638 0.329- 96 0.96 25 2.38 19 2.38
48 0.447 0.732 0.204- 17 2.38 44 2.38
49 0.165 0.576 0.329- 142 2.11 19 2.38 18 2.38 122 2.56
50 0.134 0.670 0.204- 90 1.74 44 2.38 6 2.38 114 2.51
51 0.040 0.451 0.246- 132 0.62 21 2.36 18 2.36 56 2.38 54 2.38 114 2.76
52 0.353 0.513 0.246- 129 1.31 142 2.23 19 2.36 26 2.36 54 2.38 64 2.38
53 0.228 0.388 0.329- 104 1.90 142 2.38 21 2.38 26 2.38
54 0.197 0.482 0.204- 132 2.28 52 2.38 51 2.38
55 0.915 0.326 0.329- 21 2.38 58 2.38
56 0.884 0.420 0.204- 93 1.68 132 2.11 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- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.978 0.138 0.329- 28 2.38 62 2.38 105 2.48
60 0.665 0.076 0.329- 40 2.38 62 2.38 102 2.45
61 0.634 0.170 0.204- 13 2.38 57 2.38
62 0.822 0.107 0.287- 15 2.36 57 2.36 59 2.38 60 2.38 105 2.83
63 0.759 0.795 0.204- 95 1.82 17 2.38 3 2.38
64 0.509 0.545 0.204- 129 1.71 52 2.38 5 2.38 108 2.44 121 2.82
65 0.065 0.700 0.440- 145 1.58 122 2.26
66 0.078 0.968 0.238- 139 1.60 23 2.15 4 2.19
67 0.896 0.628 0.388-
68 0.055 0.863 0.197- 31 0.36
69 0.946 0.618 0.102-
70 0.317 0.566 0.815-
71 0.006 0.272 0.937-
72 0.174 0.055 0.488-
73 0.997 0.948 0.304- 139 0.97 2 0.98 24 1.54
74 0.767 0.789 0.784-
75 0.614 0.926 0.570-
76 0.679 0.666 0.182- 95 1.65 108 1.84
77 0.864 0.643 0.931-
78 0.458 0.708 0.999- 91 1.33
79 0.414 0.448 0.587-
80 0.797 0.087 0.627-
81 0.427 0.625 0.454- 184 1.09
82 0.936 0.007 0.615-
83 0.098 0.539 0.029-
84 0.175 0.001 0.623-
85 0.560 0.579 0.798-
86 0.747 0.739 0.873-
87 0.185 0.972 0.288- 4 0.22 29 2.27
88 0.727 0.645 0.395- 159 0.67
89 0.946 0.773 0.288- 7 0.80 143 1.73 3 1.80
90 0.108 0.585 0.222- 114 1.60 50 1.74
91 0.410 0.762 0.989- 78 1.33
92 0.224 0.203 0.125-
93 0.891 0.334 0.201- 56 1.68 22 2.21
94 0.850 0.074 0.833-
95 0.649 0.745 0.175- 195 1.09 76 1.65 63 1.82
96 0.474 0.606 0.351- 47 0.96
97 0.409 0.591 0.552-
98 0.469 0.935 0.646- 140 0.97 135 1.17
99 0.647 0.322 0.412-
100 0.860 0.914 0.684-
101 0.951 0.429 0.911-
102 0.525 0.018 0.375- 124 2.19 60 2.45 1 2.61
103 0.077 0.587 0.502- 131 2.24
104 0.265 0.397 0.386- 53 1.90
105 0.030 0.077 0.268- 12 1.83 28 2.15 23 2.18 139 2.25 15 2.47 59 2.48 62 2.83
106 0.720 0.653 0.995- 205 1.55
107 0.303 0.303 0.842-
108 0.598 0.608 0.146- 121 0.91 76 1.84 64 2.44
109 0.492 0.479 0.013-
110 0.187 0.691 0.929-
111 0.939 0.287 0.774- 153 1.71 144 2.34
112 0.414 0.955 0.761-
113 0.285 0.362 0.067- 133 2.07
114 0.986 0.566 0.206- 90 1.60 6 1.94 8 2.33 50 2.51 18 2.72 51 2.76
115 0.665 0.690 0.687-
116 0.042 0.870 0.991- 156 1.31
117 0.375 0.752 0.100- 148 1.55
118 0.874 0.021 0.771-
119 0.221 0.879 0.442- 147 0.76
120 0.618 0.833 0.364- 41 1.97 46 2.63 43 2.76
121 0.622 0.575 0.130- 108 0.91 64 2.82
122 0.135 0.623 0.401- 65 2.26 49 2.56
123 0.188 0.506 0.876-
124 0.447 0.983 0.317- 1 1.45 40 1.63 149 1.79 102 2.19 39 2.72
125 0.112 0.139 0.918- 191 1.36
126 0.903 0.901 0.379-
127 0.934 0.169 0.175- 22 1.55
128 0.507 0.836 0.492-
129 0.458 0.521 0.251- 52 1.31 64 1.71
130 0.297 0.342 0.204- 27 0.96 35 2.08
131 0.224 0.608 0.542- 103 2.24
132 0.038 0.429 0.232- 51 0.62 56 2.11 54 2.28
133 0.222 0.446 0.090- 113 2.07
134 0.937 0.443 0.484-
135 0.514 0.933 0.678- 98 1.17
136 0.359 0.321 0.753-
137 0.841 0.779 0.522-
138 0.741 0.228 0.093-
139 0.994 0.961 0.275- 73 0.97 24 1.53 66 1.60 2 1.87 105 2.25
140 0.476 0.959 0.620- 98 0.97
141 0.984 0.209 0.251- 20 1.69 22 1.70
142 0.244 0.501 0.300- 49 2.11 19 2.18 52 2.23 53 2.38
143 0.007 0.710 0.312- 7 1.22 30 1.57 89 1.73
144 0.860 0.171 0.781- 153 0.90 111 2.34
145 0.987 0.749 0.458- 65 1.58
146 0.582 0.563 0.559-
147 0.163 0.860 0.440- 119 0.76
148 0.431 0.802 0.134- 117 1.55
149 0.320 0.015 0.316- 1 0.61 124 1.79 4 1.82
150 0.793 0.291 0.171-
151 0.905 0.843 0.742-
152 0.337 0.710 0.450-
153 0.924 0.200 0.783- 144 0.90 111 1.71
154 0.726 0.345 0.012-
155 0.126 0.127 0.097-
156 0.005 0.924 0.007- 116 1.31
157 0.471 0.733 0.863-
158 0.127 0.889 0.287- 29 1.83
159 0.774 0.637 0.401- 88 0.67
160 0.379 0.755 0.803-
161 0.374 0.069 0.815-
162 0.124 0.386 0.900-
163 0.127 0.769 0.243-
164 0.662 0.135 0.152-
165 0.392 0.408 0.253- 26 1.16 35 1.69
166 0.751 0.483 0.586-
167 0.737 0.769 0.305- 32 1.77
168 0.534 0.025 0.664-
169 0.652 0.142 0.457-
170 0.599 0.066 0.496-
171 0.760 0.221 0.011-
172 0.155 0.776 0.914-
173 0.804 0.488 0.942-
174 0.891 0.065 0.532-
175 0.532 0.007 0.258- 39 1.19 40 1.26
176 0.786 0.801 0.369-
177 0.549 0.852 0.734-
178 0.805 0.573 0.412-
179 0.438 0.255 0.164-
180 0.833 0.283 0.950-
181 0.223 0.588 0.082-
182 0.756 0.359 0.990-
183 0.043 0.845 0.318-
184 0.467 0.583 0.465- 81 1.09
185 0.222 0.770 0.701-
186 0.543 0.485 0.729- 218 0.54
187 0.350 0.081 0.352- 1 1.51
188 0.879 0.159 0.113-
189 0.986 0.801 0.710-
190 0.418 0.370 0.678-
191 0.087 0.112 0.881- 125 1.36
192 0.434 0.274 0.422-
193 0.969 0.742 0.211-
194 0.262 0.856 0.668-
195 0.575 0.707 0.174- 95 1.09
196 0.613 0.465 0.716-
197 0.826 0.052 0.940-
198 0.303 0.039 0.400-
199 0.428 0.132 0.471-
200 0.434 0.378 0.428-
201 0.400 0.833 0.296- 43 1.11 45 1.82
202 0.634 0.405 0.707-
203 0.911 0.339 0.937-
204 0.132 0.800 0.530-
205 0.721 0.722 0.971- 106 1.55
206 0.352 0.815 0.608-
207 0.632 0.302 0.003-
208 0.421 0.178 0.644-
209 0.156 0.056 0.747-
210 0.514 0.553 0.633-
211 0.608 0.466 0.772-
212 0.725 0.599 0.294-
213 0.184 0.253 0.348-
214 0.076 0.005 0.885-
215 0.002 0.908 0.337- 2 0.93
216 0.582 0.099 0.406-
217 0.805 0.954 0.186- 42 1.65
218 0.549 0.510 0.736- 186 0.54
219 0.073 0.016 0.721-
220 0.641 0.430 0.876-
221 0.261 0.801 0.749-
222 0.564 0.443 0.547-
223 0.347 0.152 0.854-
-----------------------------------------------------------------------------
| |
| 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
0.065378440 0.700091830 0.440105430
0.077900910 0.967685560 0.237817720
0.895826700 0.627856350 0.387811890
0.054769850 0.863470870 0.196508370
0.946043180 0.617566080 0.101854220
0.317175390 0.565943290 0.815326450
0.005690430 0.272248160 0.936871720
0.174072390 0.055427340 0.488010130
0.997302970 0.948430540 0.304147800
0.766526700 0.789355740 0.784071710
0.614177700 0.925597220 0.569584810
0.679192600 0.665965090 0.182481390
0.864332040 0.642559400 0.931103620
0.458274210 0.708157810 0.998515930
0.413959250 0.447540280 0.586845380
0.797299110 0.086994250 0.626551060
0.427159430 0.625249490 0.454055610
0.936098210 0.006938470 0.615170360
0.097827460 0.538827030 0.029122480
0.175473350 0.000738670 0.622737320
0.559893930 0.579025610 0.798258060
0.746744580 0.738922910 0.873081090
0.185279200 0.972266740 0.288116560
0.726886670 0.644952040 0.395107650
0.945757210 0.773052300 0.287902020
0.108462310 0.584637590 0.221917060
0.409813690 0.762185300 0.989002470
0.224343340 0.202894690 0.125108340
0.891000990 0.334265330 0.200905700
0.850169520 0.073595800 0.832729340
0.648936160 0.744503390 0.175014880
0.473664430 0.605609140 0.351124400
0.408588090 0.591102730 0.551558340
0.468993070 0.934979940 0.646478760
0.646690210 0.322168500 0.411888950
0.859889370 0.914341750 0.683938330
0.951357490 0.428890070 0.911239160
0.525031120 0.017720400 0.375165150
0.076536430 0.587124420 0.501759040
0.264696090 0.397388590 0.385504250
0.030384150 0.077224140 0.267693790
0.719539170 0.652626920 0.995183880
0.302991850 0.303117590 0.841840930
0.598020800 0.608174380 0.145580620
0.491805280 0.478788540 0.012745450
0.187429780 0.691183850 0.929288200
0.938746830 0.287310160 0.774331890
0.413654980 0.955137490 0.761233110
0.284554250 0.361726910 0.066673670
0.986461780 0.565692410 0.206077170
0.664562340 0.689605770 0.686722120
0.041742240 0.870412020 0.991268110
0.374576100 0.752474330 0.100433150
0.873595240 0.021001890 0.770995330
0.221463970 0.879384900 0.441532950
0.618027650 0.832896130 0.364040790
0.621794330 0.575289280 0.129881390
0.135039330 0.622741130 0.400646290
0.188210880 0.506223160 0.876312240
0.447399740 0.983282570 0.317033810
0.111737390 0.139490290 0.918130920
0.902523410 0.900829080 0.379258190
0.934312850 0.168590610 0.175048460
0.506895480 0.835931550 0.491628680
0.458054030 0.521256070 0.251238510
0.296609960 0.341511200 0.203548420
0.224203450 0.608436210 0.541622940
0.037807840 0.429228490 0.231827950
0.221584640 0.445726940 0.090307000
0.937234030 0.442786880 0.484179390
0.514166480 0.933054040 0.677701880
0.358565340 0.320777220 0.753459500
0.841048450 0.778871980 0.522454100
0.740746120 0.228400630 0.093050030
0.994444530 0.961130610 0.275430930
0.475972420 0.958729030 0.620182680
0.984383580 0.208516570 0.251023820
0.243846690 0.501193920 0.299925040
0.006871470 0.709795550 0.311881930
0.860484090 0.170689840 0.780598560
0.987124850 0.748923800 0.457851650
0.581613020 0.563331980 0.559251820
0.163495380 0.860402970 0.439705660
0.431173330 0.802177830 0.133631610
0.319874230 0.014532070 0.315692400
0.793260300 0.290769000 0.171053670
0.904620490 0.843288390 0.741885970
0.336801360 0.710046370 0.449801680
0.924179420 0.199708300 0.782721400
0.726417770 0.345207610 0.011912580
0.126239220 0.126879390 0.096832720
0.004801870 0.924007430 0.006665490
0.471279870 0.733201630 0.862832750
0.127298400 0.889376930 0.286504210
0.774260520 0.636575550 0.401292430
0.378586680 0.755337440 0.803256440
0.373678510 0.069402230 0.815038130
0.123967650 0.385992320 0.900008040
0.126897470 0.769250060 0.242570540
0.662283570 0.134848110 0.152160900
0.391537600 0.408095610 0.252907930
0.750669790 0.482721090 0.586421500
0.737230120 0.769292560 0.304843730
0.534447550 0.024761120 0.664376820
0.651597980 0.142096940 0.457145710
0.598885710 0.065711140 0.496209540
0.759886410 0.221212570 0.011031230
0.154694240 0.776258990 0.914198450
0.804391090 0.488337330 0.941538260
0.890924790 0.065172610 0.531714920
0.531719000 0.007277080 0.258391300
0.786377950 0.800790210 0.369445800
0.548862930 0.852000900 0.734478650
0.805431060 0.573439690 0.411618170
0.438458030 0.255007240 0.163791100
0.832745890 0.282956120 0.950234050
0.223409710 0.587823760 0.081756970
0.755716590 0.358964850 0.989668780
0.043342430 0.844733970 0.318256900
0.467075690 0.582848690 0.464882020
0.222016850 0.769875360 0.701322520
0.542934610 0.484608880 0.729279080
0.349765920 0.080733380 0.351816570
0.878987020 0.159298830 0.112894710
0.985513190 0.801478980 0.709611340
0.418162960 0.369692910 0.677528170
0.086721600 0.112031270 0.880520310
0.434395590 0.273830750 0.421753370
0.968588340 0.742002800 0.211008990
0.262273540 0.856304580 0.668016620
0.574656720 0.706896130 0.174479340
0.612860380 0.464853910 0.716092060
0.826477280 0.052312740 0.939623910
0.302878140 0.039228110 0.399930250
0.427883710 0.131787090 0.470904140
0.434027060 0.377886790 0.428351840
0.400062790 0.833008170 0.296111270
0.634379460 0.404826830 0.707399020
0.910760840 0.339146980 0.937100690
0.131534480 0.799725890 0.530463260
0.720832810 0.721742730 0.971318480
0.351651590 0.815408980 0.608044740
0.631525790 0.302455880 0.002611940
0.420635980 0.177587920 0.644158950
0.155988860 0.055598850 0.746914890
0.513819760 0.552518170 0.632530690
0.608224240 0.465817790 0.771846220
0.725492050 0.599416910 0.293800950
0.184414480 0.253014820 0.347586550
0.076144760 0.005196590 0.885158190
0.001977980 0.907842410 0.336675500
0.582495150 0.098678730 0.406009830
0.805227340 0.953993590 0.185626280
0.549378830 0.509938670 0.736196020
0.073348840 0.015717730 0.720642760
0.641092900 0.430177610 0.876274160
0.261473890 0.800567450 0.749004350
0.563880460 0.442630920 0.547194800
0.346714780 0.151874070 0.854479260
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
0.06537844 0.70009183 0.44010543
0.07790091 0.96768556 0.23781772
0.89582670 0.62785635 0.38781189
0.05476985 0.86347087 0.19650837
0.94604318 0.61756608 0.10185422
0.31717539 0.56594329 0.81532645
0.00569043 0.27224816 0.93687172
0.17407239 0.05542734 0.48801013
0.99730297 0.94843054 0.30414780
0.76652670 0.78935574 0.78407171
0.61417770 0.92559722 0.56958481
0.67919260 0.66596509 0.18248139
0.86433204 0.64255940 0.93110362
0.45827421 0.70815781 0.99851593
0.41395925 0.44754028 0.58684538
0.79729911 0.08699425 0.62655106
0.42715943 0.62524949 0.45405561
0.93609821 0.00693847 0.61517036
0.09782746 0.53882703 0.02912248
0.17547335 0.00073867 0.62273732
0.55989393 0.57902561 0.79825806
0.74674458 0.73892291 0.87308109
0.18527920 0.97226674 0.28811656
0.72688667 0.64495204 0.39510765
0.94575721 0.77305230 0.28790202
0.10846231 0.58463759 0.22191706
0.40981369 0.76218530 0.98900247
0.22434334 0.20289469 0.12510834
0.89100099 0.33426533 0.20090570
0.85016952 0.07359580 0.83272934
0.64893616 0.74450339 0.17501488
0.47366443 0.60560914 0.35112440
0.40858809 0.59110273 0.55155834
0.46899307 0.93497994 0.64647876
0.64669021 0.32216850 0.41188895
0.85988937 0.91434175 0.68393833
0.95135749 0.42889007 0.91123916
0.52503112 0.01772040 0.37516515
0.07653643 0.58712442 0.50175904
0.26469609 0.39738859 0.38550425
0.03038415 0.07722414 0.26769379
0.71953917 0.65262692 0.99518388
0.30299185 0.30311759 0.84184093
0.59802080 0.60817438 0.14558062
0.49180528 0.47878854 0.01274545
0.18742978 0.69118385 0.92928820
0.93874683 0.28731016 0.77433189
0.41365498 0.95513749 0.76123311
0.28455425 0.36172691 0.06667367
0.98646178 0.56569241 0.20607717
0.66456234 0.68960577 0.68672212
0.04174224 0.87041202 0.99126811
0.37457610 0.75247433 0.10043315
0.87359524 0.02100189 0.77099533
0.22146397 0.87938490 0.44153295
0.61802765 0.83289613 0.36404079
0.62179433 0.57528928 0.12988139
0.13503933 0.62274113 0.40064629
0.18821088 0.50622316 0.87631224
0.44739974 0.98328257 0.31703381
0.11173739 0.13949029 0.91813092
0.90252341 0.90082908 0.37925819
0.93431285 0.16859061 0.17504846
0.50689548 0.83593155 0.49162868
0.45805403 0.52125607 0.25123851
0.29660996 0.34151120 0.20354842
0.22420345 0.60843621 0.54162294
0.03780784 0.42922849 0.23182795
0.22158464 0.44572694 0.09030700
0.93723403 0.44278688 0.48417939
0.51416648 0.93305404 0.67770188
0.35856534 0.32077722 0.75345950
0.84104845 0.77887198 0.52245410
0.74074612 0.22840063 0.09305003
0.99444453 0.96113061 0.27543093
0.47597242 0.95872903 0.62018268
0.98438358 0.20851657 0.25102382
0.24384669 0.50119392 0.29992504
0.00687147 0.70979555 0.31188193
0.86048409 0.17068984 0.78059856
0.98712485 0.74892380 0.45785165
0.58161302 0.56333198 0.55925182
0.16349538 0.86040297 0.43970566
0.43117333 0.80217783 0.13363161
0.31987423 0.01453207 0.31569240
0.79326030 0.29076900 0.17105367
0.90462049 0.84328839 0.74188597
0.33680136 0.71004637 0.44980168
0.92417942 0.19970830 0.78272140
0.72641777 0.34520761 0.01191258
0.12623922 0.12687939 0.09683272
0.00480187 0.92400743 0.00666549
0.47127987 0.73320163 0.86283275
0.12729840 0.88937693 0.28650421
0.77426052 0.63657555 0.40129243
0.37858668 0.75533744 0.80325644
0.37367851 0.06940223 0.81503813
0.12396765 0.38599232 0.90000804
0.12689747 0.76925006 0.24257054
0.66228357 0.13484811 0.15216090
0.39153760 0.40809561 0.25290793
0.75066979 0.48272109 0.58642150
0.73723012 0.76929256 0.30484373
0.53444755 0.02476112 0.66437682
0.65159798 0.14209694 0.45714571
0.59888571 0.06571114 0.49620954
0.75988641 0.22121257 0.01103123
0.15469424 0.77625899 0.91419845
0.80439109 0.48833733 0.94153826
0.89092479 0.06517261 0.53171492
0.53171900 0.00727708 0.25839130
0.78637795 0.80079021 0.36944580
0.54886293 0.85200090 0.73447865
0.80543106 0.57343969 0.41161817
0.43845803 0.25500724 0.16379110
0.83274589 0.28295612 0.95023405
0.22340971 0.58782376 0.08175697
0.75571659 0.35896485 0.98966878
0.04334243 0.84473397 0.31825690
0.46707569 0.58284869 0.46488202
0.22201685 0.76987536 0.70132252
0.54293461 0.48460888 0.72927908
0.34976592 0.08073338 0.35181657
0.87898702 0.15929883 0.11289471
0.98551319 0.80147898 0.70961134
0.41816296 0.36969291 0.67752817
0.08672160 0.11203127 0.88052031
0.43439559 0.27383075 0.42175337
0.96858834 0.74200280 0.21100899
0.26227354 0.85630458 0.66801662
0.57465672 0.70689613 0.17447934
0.61286038 0.46485391 0.71609206
0.82647728 0.05231274 0.93962391
0.30287814 0.03922811 0.39993025
0.42788371 0.13178709 0.47090414
0.43402706 0.37788679 0.42835184
0.40006279 0.83300817 0.29611127
0.63437946 0.40482683 0.70739902
0.91076084 0.33914698 0.93710069
0.13153448 0.79972589 0.53046326
0.72083281 0.72174273 0.97131848
0.35165159 0.81540898 0.60804474
0.63152579 0.30245588 0.00261194
0.42063598 0.17758792 0.64415895
0.15598886 0.05559885 0.74691489
0.51381976 0.55251817 0.63253069
0.60822424 0.46581779 0.77184622
0.72549205 0.59941691 0.29380095
0.18441448 0.25301482 0.34758655
0.07614476 0.00519659 0.88515819
0.00197798 0.90784241 0.33667550
0.58249515 0.09867873 0.40600983
0.80522734 0.95399359 0.18562628
0.54937883 0.50993867 0.73619602
0.07334884 0.01571773 0.72064276
0.64109290 0.43017761 0.87627416
0.26147389 0.80056745 0.74900435
0.56388046 0.44263092 0.54719480
0.34671478 0.15187407 0.85447926
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
-1.31911510 13.46255861 14.40333041
-1.97879582 18.60830681 7.78306052
9.25797255 12.07349171 12.69191972
-1.94953745 16.60428917 6.43112942
9.91561586 11.87561287 3.33338306
2.23014431 10.88292190 26.68318873
-0.75907649 5.23525151 30.66100078
2.00193670 1.06585134 15.97110752
9.54614072 18.23803847 9.95384505
7.15303293 15.17907717 25.66031485
4.83764762 17.79896049 18.64080208
6.44005416 12.80631150 5.97206845
8.82036264 12.35622701 30.47222817
3.55625323 13.61766501 32.67843084
3.79816769 8.60606708 19.20568875
9.67820360 1.67287367 20.50513654
3.42098349 12.02336257 14.85987795
11.65330085 0.13342472 20.13268037
-0.42275803 10.36148425 0.95309140
2.18614624 0.01420441 20.38032427
5.21729826 11.13449104 26.12459153
7.06008439 14.20926878 28.57332483
-0.65360555 18.69640154 9.42919066
7.09893165 12.40223677 12.93068806
9.43799507 14.86556684 9.42216941
-0.42979614 11.24240776 7.26267962
2.78716093 14.65659765 32.36708384
2.17927982 3.90160482 4.09442064
10.09290451 6.42782333 6.57504084
10.37842151 1.41522544 27.25273311
5.82326241 14.31657976 5.72771198
4.06084645 11.64568445 11.49124824
3.29348127 11.36673048 18.05084979
2.99838551 17.97938742 21.15731038
7.08288848 6.19520487 13.47988967
7.93633239 17.58252113 22.38324973
10.55713782 8.24742906 29.82212399
6.49384625 0.34075805 12.27802986
-0.83553853 11.29022876 16.42106810
2.08955216 7.64166493 12.61639759
0.14348798 1.48499735 8.76081467
6.98389847 12.54982244 32.56938284
2.85457215 5.82886151 27.55092812
5.60392345 11.69501326 4.76441695
4.67374538 9.20696186 0.41712034
0.23019508 13.29126079 30.41281492
10.83152130 5.52488931 25.34155976
2.24678468 18.36701114 24.91287599
2.44593837 6.95590138 2.18202920
10.57784749 10.87809755 6.74428754
6.18551742 13.26091478 22.47435482
-2.13317252 16.73776543 32.44123144
2.37730615 14.46985857 3.28687570
10.83092404 0.40386013 25.23236416
0.08085209 16.91031126 14.45004885
5.16829371 16.01634598 11.91396293
6.00067442 11.06264252 4.25062825
-0.21451551 11.97512755 13.11195113
0.80385411 9.73452148 28.67907068
2.58181892 18.90823269 10.37556550
0.96823655 2.68235698 30.04767062
8.50923668 17.32267649 12.41198278
11.13818160 3.24194751 5.72881095
3.77306542 16.07471620 16.08953181
4.12334286 10.02359989 8.22228272
2.65792464 6.56715926 6.66152914
0.94109947 11.70004817 17.72569396
-0.83713708 8.25393678 7.58703332
1.40451559 8.57119709 2.95547719
10.33862919 8.51466060 15.84573890
3.56763296 17.94235293 22.17914943
3.49380979 6.16845096 24.65846906
8.11438691 14.97747757 17.09835533
8.54178164 4.39207649 3.04524833
9.47177135 18.48225706 9.01402805
3.01302033 18.43607539 20.29671857
11.64090540 4.00971190 8.21525656
1.51304395 9.63781069 9.81564678
-2.07836413 13.64915827 10.20695992
10.21103337 3.28231509 25.54664907
10.02747167 14.40158293 14.98411095
5.53601326 10.83270718 18.30263431
-0.58422430 16.54529436 14.39024713
2.93161427 15.42564216 4.37336170
3.94497335 0.27944740 10.33166517
9.00655511 5.59140178 5.59807346
8.71082320 16.21618606 24.27970214
2.03555879 13.65398146 14.72065958
10.91693034 3.84033148 25.61612326
8.00695996 6.63824013 0.38986301
1.18754343 2.43985310 3.16904443
-2.75727507 17.76838930 0.21814149
3.64209714 14.09925026 28.23792741
-1.12398861 17.10245504 9.37642328
7.71528855 12.24115935 13.13309736
2.41859450 14.52491533 26.28817351
4.44869710 1.33458433 26.67375288
0.36921702 7.42251803 29.45456313
-0.76273982 14.79245089 7.93860606
7.84847150 2.59308923 4.97976977
3.63879925 7.84755775 8.27691783
7.89015847 9.28258364 19.19181643
6.84883321 14.79326816 9.97662075
6.58981621 0.47614901 21.74306019
7.69310663 2.73248208 14.96100765
7.26859976 1.26360577 16.23944962
8.80240318 4.25385222 0.36101906
-0.43744437 14.92723054 29.91897267
8.54301521 9.39058227 30.81372264
10.91237784 1.25324999 17.40143419
6.60909360 0.13993609 8.45637208
7.36574381 15.39895864 12.09085270
4.24746522 16.38372505 24.03728278
8.29652066 11.02707545 13.47102785
4.69070636 4.90371372 5.36039133
9.52281600 5.44116241 31.09830975
0.99404471 11.30367686 2.67566036
8.33041348 6.90278778 32.38889016
-2.03492735 16.24398413 10.41559357
4.04806886 11.20800774 15.21419387
0.42162557 14.80447523 22.95218211
5.29365435 9.31888528 23.86711645
4.11592664 1.55247899 11.51390089
10.47652030 3.06326934 3.69470517
9.84713909 15.41220348 23.22345032
4.08793889 7.10908520 22.17346442
0.73997310 2.15432815 28.81678819
4.58265196 5.26568425 13.80272254
9.81739653 14.26849415 6.90569122
0.66017302 16.46648354 21.86217992
5.01155274 13.59340328 5.71018536
6.22595657 8.93900306 23.43554485
10.14783499 1.00595850 30.75107170
3.65771377 0.75434494 13.08851729
4.93450968 2.53422672 15.41127979
4.26080450 7.26665109 14.01867067
2.44962516 16.01850047 9.69083353
6.67734325 7.78470008 23.15104773
10.32445408 6.52169601 30.66849428
-0.79782609 15.37849208 17.36047111
6.78930815 13.87889900 31.78833989
1.89952703 15.68007326 19.89948021
6.95386778 5.81613702 0.08548096
4.70448043 3.41496312 21.08138996
1.77588685 1.06914942 24.44428361
4.72350610 10.62476082 20.70083189
6.16519868 8.95753818 25.26021124
7.22036862 11.52660970 9.61522369
1.52850222 4.86540008 11.37546502
0.93378813 0.09992889 28.96857208
-2.74320820 17.45754075 11.01837909
6.96367325 1.89756276 13.28748371
7.13372779 18.34501428 6.07499127
5.29679604 9.80596964 24.09348715
0.86684170 0.30224729 23.58447561
6.68377849 8.27218807 28.67782443
0.82013448 15.39467503 24.51266536
5.68286298 8.51166154 17.90804422
3.86097727 2.92049340 27.96454274
--------------------------------------------------------------------------------------------------------
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 2381 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.1448783E+05 (-0.3819374E+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 = 266941.77103506
-Hartree energ DENC = -354117.93456474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.23261224
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.02925461
eigenvalues EBANDS = -5884.79359443
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14487.82511155 eV
energy without entropy = 14487.85436616 energy(sigma->0) = 14487.83486309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.9642449E+04 (-0.9340948E+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 = 266941.77103506
-Hartree energ DENC = -354117.93456474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.23261224
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.03339398
eigenvalues EBANDS = -15527.30495399
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4845.37640058 eV
energy without entropy = 4845.34300661 energy(sigma->0) = 4845.36526926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.2289868E+04 (-0.2199508E+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 = 266941.77103506
-Hartree energ DENC = -354117.93456474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.23261224
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.02307032
eigenvalues EBANDS = -17817.11626551
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2555.50862477 eV
energy without entropy = 2555.53169509 energy(sigma->0) = 2555.51631488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.3248457E+03 (-0.2969201E+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 = 266941.77103506
-Hartree energ DENC = -354117.93456474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.23261224
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.05114823
eigenvalues EBANDS = -18142.03621318
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2230.66289564 eV
energy without entropy = 2230.61174741 energy(sigma->0) = 2230.64584623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2394239E+02 (-0.2180656E+02)
number of electron 1080.0002255 magnetization
augmentation part 329.1093456 magnetization
Broyden mixing:
rms(total) = 0.35108E+03 rms(broyden)= 0.35108E+03
rms(prec ) = 0.35110E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354117.93456474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.23261224
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.03720951
eigenvalues EBANDS = -18165.96466947
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2206.72050064 eV
energy without entropy = 2206.68329113 energy(sigma->0) = 2206.70809747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.1746368E+03 (-0.1616305E+03)
number of electron 1080.0002405 magnetization
augmentation part 303.2661376 magnetization
Broyden mixing:
rms(total) = 0.15893E+03 rms(broyden)= 0.15893E+03
rms(prec ) = 0.15913E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
1.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355520.08588443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3274.71699643
PAW double counting = 15551989.86702249-15566627.21048574
entropy T*S EENTRO = 0.00298515
eigenvalues EBANDS = -16867.57543847
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2032.08365229 eV
energy without entropy = 2032.08066714 energy(sigma->0) = 2032.08265724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.3574152E+04 (-0.2774479E+04)
number of electron 1080.0002392 magnetization
augmentation part 335.7241443 magnetization
Broyden mixing:
rms(total) = 0.64079E+02 rms(broyden)= 0.64075E+02
rms(prec ) = 0.71807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -360770.81961434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.47345306
PAW double counting = 37507458.38926429-37522300.80788989
entropy T*S EENTRO = 0.00229925
eigenvalues EBANDS = -14886.67416701
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1542.06819779 eV
energy without entropy = -1542.07049704 energy(sigma->0) = -1542.06896421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.8903914E+04 (-0.3224336E+05)
number of electron 1080.0002445 magnetization
augmentation part 310.5871301 magnetization
Broyden mixing:
rms(total) = 0.64124E+02 rms(broyden)= 0.64122E+02
rms(prec ) = 0.70437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.1676 0.7761 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -325054.40207085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.10620449
PAW double counting = 38709328.29862424-38723777.30086008
entropy T*S EENTRO = 0.02709292
eigenvalues EBANDS = -59893.07921264
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10445.98176506 eV
energy without entropy = -10446.00885798 energy(sigma->0) = -10445.99079603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.9230378E+04 (-0.2887329E+04)
number of electron 1080.0002383 magnetization
augmentation part 304.9906558 magnetization
Broyden mixing:
rms(total) = 0.62940E+02 rms(broyden)= 0.62939E+02
rms(prec ) = 0.67034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
1.9849 0.7158 0.7612 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339490.13984041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3011.49899936
PAW double counting = 49072628.22367243-49087543.52095576
entropy T*S EENTRO = 0.02400806
eigenvalues EBANDS = -35604.05799320
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1215.60365266 eV
energy without entropy = -1215.62766072 energy(sigma->0) = -1215.61165535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.2906411E+04 (-0.2843293E+04)
number of electron 1080.0002297 magnetization
augmentation part 332.6913925 magnetization
Broyden mixing:
rms(total) = 0.58395E+02 rms(broyden)= 0.58393E+02
rms(prec ) = 0.58789E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8744
2.0148 0.7454 0.7517 0.7517 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349617.40759307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.23558373
PAW double counting = 50356209.86306924-50371092.66540941
entropy T*S EENTRO = -0.01766211
eigenvalues EBANDS = -22646.56950557
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1690.80693966 eV
energy without entropy = 1690.82460178 energy(sigma->0) = 1690.81282704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.1287849E+04 (-0.1128384E+04)
number of electron 1080.0002197 magnetization
augmentation part 340.4451147 magnetization
Broyden mixing:
rms(total) = 0.59167E+02 rms(broyden)= 0.59165E+02
rms(prec ) = 0.59711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7373
1.9874 0.7525 0.7449 0.7449 0.0972 0.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349385.01385215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3047.78688446
PAW double counting = 50471064.82346837-50485951.03724329
entropy T*S EENTRO = 0.05955864
eigenvalues EBANDS = -24156.02945933
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.95781355 eV
energy without entropy = 402.89825491 energy(sigma->0) = 402.93796067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.4466400E+02 (-0.5469087E+02)
number of electron 1080.0002182 magnetization
augmentation part 341.7590382 magnetization
Broyden mixing:
rms(total) = 0.65501E+02 rms(broyden)= 0.65500E+02
rms(prec ) = 0.66010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
1.9966 0.7670 0.7482 0.7482 0.3704 0.2309 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349263.51764665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3047.28784232
PAW double counting = 50402910.69315758-50417789.58358017
entropy T*S EENTRO = 0.01747065
eigenvalues EBANDS = -24328.97188509
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.29381549 eV
energy without entropy = 358.27634484 energy(sigma->0) = 358.28799194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.3481993E+03 (-0.1547248E+02)
number of electron 1080.0002202 magnetization
augmentation part 340.4757660 magnetization
Broyden mixing:
rms(total) = 0.77877E+02 rms(broyden)= 0.77877E+02
rms(prec ) = 0.78270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.0122 0.7978 0.7202 0.7202 0.3664 0.3664 0.3674 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349341.77514593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3062.31626382
PAW double counting = 49721156.76125600-49736014.55940585
entropy T*S EENTRO = 0.07338980
eigenvalues EBANDS = -23938.69170951
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 706.49310518 eV
energy without entropy = 706.41971538 energy(sigma->0) = 706.46864191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.1158664E+03 (-0.2411522E+01)
number of electron 1080.0002199 magnetization
augmentation part 340.8251904 magnetization
Broyden mixing:
rms(total) = 0.74822E+02 rms(broyden)= 0.74822E+02
rms(prec ) = 0.75249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7617
2.0445 0.8154 0.8154 0.7439 0.6576 0.6576 0.5030 0.5030 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349429.04508803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.83919026
PAW double counting = 49849664.76614873-49864535.37080687
entropy T*S EENTRO = 0.08473729
eigenvalues EBANDS = -23948.01591199
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 590.62672624 eV
energy without entropy = 590.54198895 energy(sigma->0) = 590.59848048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.1418249E+03 (-0.1336952E+02)
number of electron 1080.0002191 magnetization
augmentation part 340.3954313 magnetization
Broyden mixing:
rms(total) = 0.54889E+02 rms(broyden)= 0.54889E+02
rms(prec ) = 0.55451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
2.0721 1.1776 1.1776 0.8159 0.6980 0.6980 0.6013 0.6013 0.4093 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -348569.43184806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3048.50938433
PAW double counting = 51072651.26336596-51087564.13826139
entropy T*S EENTRO = -0.07056380
eigenvalues EBANDS = -24899.69868966
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.80184424 eV
energy without entropy = 448.87240804 energy(sigma->0) = 448.82536551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.2084938E+03 (-0.4632474E+02)
number of electron 1080.0002161 magnetization
augmentation part 341.6345118 magnetization
Broyden mixing:
rms(total) = 0.48196E+02 rms(broyden)= 0.48195E+02
rms(prec ) = 0.48964E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
2.0571 1.2288 1.2288 0.7607 0.7607 0.5779 0.5779 0.6568 0.4122 0.4122
0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351301.15297818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3054.08471596
PAW double counting = 52655073.95940810-52670064.64161074
entropy T*S EENTRO = -0.04766378
eigenvalues EBANDS = -22304.26229633
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.30803188 eV
energy without entropy = 240.35569566 energy(sigma->0) = 240.32391981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1740181E+04 (-0.9475567E+03)
number of electron 1080.0002150 magnetization
augmentation part 338.4696670 magnetization
Broyden mixing:
rms(total) = 0.85876E+02 rms(broyden)= 0.85860E+02
rms(prec ) = 0.87084E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.0861 1.1352 1.1352 0.8462 0.8462 0.5381 0.5381 0.5218 0.4444 0.4444
0.2954 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355125.89667636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3073.34959309
PAW double counting = 54133321.66957261-54148361.29160270
entropy T*S EENTRO = -0.00543441
eigenvalues EBANDS = -20190.06693353
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1499.87302445 eV
energy without entropy = -1499.86759004 energy(sigma->0) = -1499.87121298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.1379524E+04 (-0.7063982E+03)
number of electron 1080.0002230 magnetization
augmentation part 340.5874674 magnetization
Broyden mixing:
rms(total) = 0.80358E+02 rms(broyden)= 0.80347E+02
rms(prec ) = 0.81477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7458
2.1813 1.0227 1.0227 1.1928 0.6266 0.6266 0.5984 0.5984 0.5339 0.5339
0.3643 0.1152 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353878.65865991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3062.43548439
PAW double counting = 52929149.93135529-52944159.20302647
entropy T*S EENTRO = 0.00814063
eigenvalues EBANDS = -20077.23039153
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.34864074 eV
energy without entropy = -120.35678136 energy(sigma->0) = -120.35135428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.6840506E+03 (-0.1867724E+03)
number of electron 1080.0002142 magnetization
augmentation part 337.6238996 magnetization
Broyden mixing:
rms(total) = 0.43884E+02 rms(broyden)= 0.43882E+02
rms(prec ) = 0.44534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
2.4332 1.0110 1.0110 1.3086 0.6942 0.6942 0.5912 0.5912 0.5053 0.5053
0.3738 0.3738 0.1152 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350576.22351546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3046.32305234
PAW double counting = 51253972.78238088-51268938.48072258
entropy T*S EENTRO = -0.07578210
eigenvalues EBANDS = -22722.99193672
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.70193321 eV
energy without entropy = 563.77771531 energy(sigma->0) = 563.72719391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) : 0.1718034E+03 (-0.7675360E+02)
number of electron 1080.0002135 magnetization
augmentation part 339.8368293 magnetization
Broyden mixing:
rms(total) = 0.28488E+02 rms(broyden)= 0.28487E+02
rms(prec ) = 0.29477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.4260 1.0172 1.0172 1.4701 0.7924 0.7924 0.4894 0.4894 0.5650 0.5650
0.4330 0.4330 0.1152 0.2617 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350440.33528959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3044.64704757
PAW double counting = 50972708.91950434-50987656.58411128
entropy T*S EENTRO = 0.08848055
eigenvalues EBANDS = -22703.59872976
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.50535867 eV
energy without entropy = 735.41687812 energy(sigma->0) = 735.47586515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.5673807E+03 (-0.4022664E+02)
number of electron 1080.0002207 magnetization
augmentation part 333.5855553 magnetization
Broyden mixing:
rms(total) = 0.32697E+02 rms(broyden)= 0.32695E+02
rms(prec ) = 0.33627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.2602 1.0229 1.0229 1.3940 0.8917 0.8917 0.4777 0.4777 0.5794 0.5794
0.4517 0.4517 0.3201 0.3201 0.1152 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349088.43903323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3073.06044280
PAW double counting = 49588179.76785219-49603082.28434300
entropy T*S EENTRO = -0.05149088
eigenvalues EBANDS = -23561.53584599
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1302.88603875 eV
energy without entropy = 1302.93752964 energy(sigma->0) = 1302.90320238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.2180606E+03 (-0.1401068E+02)
number of electron 1080.0002158 magnetization
augmentation part 334.5030418 magnetization
Broyden mixing:
rms(total) = 0.40440E+02 rms(broyden)= 0.40440E+02
rms(prec ) = 0.41067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.2187 1.0242 1.0242 1.2497 1.0044 1.0044 0.5103 0.5103 0.5716 0.5716
0.4443 0.4022 0.4022 0.1152 0.2998 0.2998 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349379.28887677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3084.92648802
PAW double counting = 49316127.33004866-49331025.90562895
entropy T*S EENTRO = 0.04911281
eigenvalues EBANDS = -23068.53293372
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1520.94666691 eV
energy without entropy = 1520.89755410 energy(sigma->0) = 1520.93029597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.2220155E+03 (-0.3071485E+02)
number of electron 1080.0002194 magnetization
augmentation part 332.9029490 magnetization
Broyden mixing:
rms(total) = 0.26695E+02 rms(broyden)= 0.26694E+02
rms(prec ) = 0.27552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.2202 1.0245 1.0245 1.2430 1.0093 1.0093 0.5123 0.5123 0.5728 0.5728
0.4416 0.3890 0.3890 0.3419 0.1152 0.2679 0.2450 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349785.28956669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3099.77688066
PAW double counting = 49417877.27966089-49432779.15922165
entropy T*S EENTRO = -0.02171757
eigenvalues EBANDS = -22451.99229997
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1742.96219252 eV
energy without entropy = 1742.98391009 energy(sigma->0) = 1742.96943171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.4505175E+04 (-0.4120329E+04)
number of electron 1080.0002246 magnetization
augmentation part 332.1768497 magnetization
Broyden mixing:
rms(total) = 0.59899E+02 rms(broyden)= 0.59873E+02
rms(prec ) = 0.60268E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.1980 1.0194 1.0194 1.0807 1.0807 0.9788 0.5202 0.5202 0.5863 0.5863
0.4885 0.4885 0.3313 0.3313 0.1152 0.2330 0.2330 0.0081 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349797.35160812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3099.86812392
PAW double counting = 49415424.33706944-49430326.06317481
entropy T*S EENTRO = -0.04430064
eigenvalues EBANDS = -26945.32776561
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2762.21319898 eV
energy without entropy = -2762.16889833 energy(sigma->0) = -2762.19843210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.4378753E+04 (-0.9564031E+03)
number of electron 1080.0002193 magnetization
augmentation part 334.2242194 magnetization
Broyden mixing:
rms(total) = 0.27061E+02 rms(broyden)= 0.27024E+02
rms(prec ) = 0.27820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
2.1553 1.0129 1.0129 1.0311 1.0311 0.9777 0.5199 0.5199 0.5780 0.5780
0.5001 0.4267 0.3337 0.3337 0.2860 0.2419 0.1152 0.0533 0.0360 0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350003.79736686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3094.87666973
PAW double counting = 50291340.39411551-50306259.26895010
entropy T*S EENTRO = -0.09940883
eigenvalues EBANDS = -22337.93371009
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.53980621 eV
energy without entropy = 1616.63921504 energy(sigma->0) = 1616.57294249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.9486607E+02 (-0.2608898E+02)
number of electron 1080.0002177 magnetization
augmentation part 335.3836455 magnetization
Broyden mixing:
rms(total) = 0.30747E+02 rms(broyden)= 0.30745E+02
rms(prec ) = 0.31332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5612
2.1569 1.0130 1.0130 1.0306 1.0306 0.9744 0.5195 0.5195 0.5781 0.5781
0.5048 0.4221 0.3323 0.3323 0.2902 0.2416 0.1152 0.0473 0.0376 0.0376
0.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350653.89638132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3087.06730245
PAW double counting = 50524089.55169490-50539023.44136470
entropy T*S EENTRO = -0.02860325
eigenvalues EBANDS = -21759.94736776
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1521.67373717 eV
energy without entropy = 1521.70234042 energy(sigma->0) = 1521.68327159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.6527471E+01 (-0.3484217E+01)
number of electron 1080.0002173 magnetization
augmentation part 335.1481580 magnetization
Broyden mixing:
rms(total) = 0.31736E+02 rms(broyden)= 0.31736E+02
rms(prec ) = 0.32303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5429
2.1587 1.0129 1.0129 1.0239 1.0239 0.9800 0.5194 0.5194 0.5766 0.5766
0.5050 0.3835 0.3374 0.3374 0.3103 0.2406 0.1152 0.0788 0.0788 0.0482
0.0482 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350720.70584282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3086.72005334
PAW double counting = 50530011.24750642-50544946.87716445
entropy T*S EENTRO = 0.01508319
eigenvalues EBANDS = -21697.62182595
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1515.14626659 eV
energy without entropy = 1515.13118340 energy(sigma->0) = 1515.14123886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.7320617E+01 (-0.1658706E+00)
number of electron 1080.0002173 magnetization
augmentation part 335.0991016 magnetization
Broyden mixing:
rms(total) = 0.32081E+02 rms(broyden)= 0.32081E+02
rms(prec ) = 0.32641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
2.1686 1.0121 1.0121 1.0207 1.0207 0.9109 0.5250 0.5250 0.5812 0.5812
0.4967 0.4967 0.3366 0.3366 0.2508 0.2508 0.1931 0.1931 0.1152 0.1279
0.1279 0.0560 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350767.75600641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3087.18150897
PAW double counting = 50525252.95783517-50540188.50971815
entropy T*S EENTRO = -0.02332653
eigenvalues EBANDS = -21643.75186583
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1522.46688406 eV
energy without entropy = 1522.49021060 energy(sigma->0) = 1522.47465958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.2130649E+02 (-0.7785431E+00)
number of electron 1080.0002173 magnetization
augmentation part 335.1923411 magnetization
Broyden mixing:
rms(total) = 0.32118E+02 rms(broyden)= 0.32118E+02
rms(prec ) = 0.32699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5216
2.1695 1.0126 1.0126 1.0172 1.0172 0.9210 0.5790 0.5790 0.5221 0.5221
0.4943 0.4943 0.3410 0.3410 0.2524 0.2524 0.1798 0.1798 0.1333 0.1152
0.1352 0.1352 0.0560 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350524.64358839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3087.00625602
PAW double counting = 50653772.48171514-50668708.68885875
entropy T*S EENTRO = 0.09250143
eigenvalues EBANDS = -21907.45608648
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1501.16039583 eV
energy without entropy = 1501.06789440 energy(sigma->0) = 1501.12956202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.8246088E+00 (-0.8089760E-01)
number of electron 1080.0002173 magnetization
augmentation part 335.1893738 magnetization
Broyden mixing:
rms(total) = 0.32075E+02 rms(broyden)= 0.32075E+02
rms(prec ) = 0.32662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5302
2.1674 1.0149 1.0149 1.0049 1.0049 0.9376 0.5271 0.5271 0.5780 0.5780
0.4095 0.4095 0.4826 0.4826 0.3403 0.3403 0.2010 0.2451 0.2451 0.1152
0.1794 0.1794 0.1585 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350566.44612247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3086.86989397
PAW double counting = 50637500.76664276-50652436.46685728
entropy T*S EENTRO = 0.04226894
eigenvalues EBANDS = -21865.14927814
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1501.98500463 eV
energy without entropy = 1501.94273569 energy(sigma->0) = 1501.97091498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1025021E+02 (-0.1502408E+01)
number of electron 1080.0002170 magnetization
augmentation part 335.3967710 magnetization
Broyden mixing:
rms(total) = 0.32492E+02 rms(broyden)= 0.32492E+02
rms(prec ) = 0.33055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5466
2.1553 1.0240 1.0240 0.9957 0.9957 0.9224 0.6666 0.6666 0.5661 0.5661
0.5834 0.5834 0.5295 0.4700 0.2077 0.3328 0.3328 0.2717 0.2717 0.2724
0.2313 0.1152 0.1570 0.1570 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350855.56362908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3086.83379250
PAW double counting = 50600015.40322907-50614950.51742645
entropy T*S EENTRO = 0.04458581
eigenvalues EBANDS = -21566.33379620
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.23521250 eV
energy without entropy = 1512.19062669 energy(sigma->0) = 1512.22035056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.1579706E+02 (-0.1212269E+01)
number of electron 1080.0002143 magnetization
augmentation part 336.4928773 magnetization
Broyden mixing:
rms(total) = 0.33425E+02 rms(broyden)= 0.33425E+02
rms(prec ) = 0.33923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5379
2.1566 1.0264 1.0264 0.9962 0.9962 0.9429 0.7367 0.7367 0.5702 0.5702
0.5807 0.5807 0.5025 0.5025 0.2082 0.3380 0.3380 0.2744 0.2744 0.2652
0.2322 0.1152 0.1554 0.1554 0.0561 0.0561 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351442.54840955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3087.71135123
PAW double counting = 50503403.44639569-50518332.61316835
entropy T*S EENTRO = 0.18436217
eigenvalues EBANDS = -20970.51671140
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.03227665 eV
energy without entropy = 1527.84791448 energy(sigma->0) = 1527.97082259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.1775353E+01 (-0.3124084E+01)
number of electron 1080.0002163 magnetization
augmentation part 336.9937011 magnetization
Broyden mixing:
rms(total) = 0.33914E+02 rms(broyden)= 0.33914E+02
rms(prec ) = 0.34420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5316
2.1448 1.0274 1.0274 1.0115 1.0115 0.7910 0.7910 0.9595 0.5706 0.5706
0.5832 0.5832 0.5087 0.5087 0.2084 0.3300 0.3300 0.2683 0.2683 0.2425
0.2425 0.1152 0.1816 0.1816 0.1579 0.1579 0.0561 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351649.44008371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3088.88918401
PAW double counting = 50493646.14511187-50508573.44923495
entropy T*S EENTRO = -0.08921280
eigenvalues EBANDS = -20764.61659169
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.80762959 eV
energy without entropy = 1529.89684239 energy(sigma->0) = 1529.83736719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.7517077E+01 (-0.6764698E+01)
number of electron 1080.0002154 magnetization
augmentation part 336.9879517 magnetization
Broyden mixing:
rms(total) = 0.34361E+02 rms(broyden)= 0.34360E+02
rms(prec ) = 0.34866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
2.1073 1.0246 1.0246 1.0384 1.0384 0.8472 0.8472 1.0146 0.5651 0.5651
0.5843 0.5843 0.4955 0.4955 0.2085 0.3089 0.3089 0.3212 0.3212 0.2622
0.2622 0.2381 0.2381 0.1152 0.1577 0.1577 0.0561 0.0561 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351783.57503648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3091.68754997
PAW double counting = 50458016.06085500-50472940.71416839
entropy T*S EENTRO = -0.08435879
eigenvalues EBANDS = -20628.41859113
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1537.32470704 eV
energy without entropy = 1537.40906584 energy(sigma->0) = 1537.35282664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.3666809E+02 (-0.8290470E+02)
number of electron 1080.0002163 magnetization
augmentation part 337.1774072 magnetization
Broyden mixing:
rms(total) = 0.35914E+02 rms(broyden)= 0.35914E+02
rms(prec ) = 0.36459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
2.1069 1.0228 1.0228 1.0383 1.0383 0.8893 0.8893 1.0504 0.5496 0.5496
0.5867 0.5867 0.4948 0.4948 0.3692 0.3692 0.2086 0.3243 0.3243 0.2709
0.2709 0.2461 0.2358 0.0561 0.0561 0.1152 0.1547 0.1547 0.1508 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352040.06546184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.40890069
PAW double counting = 50462260.07179682-50477185.42018364
entropy T*S EENTRO = -0.03358217
eigenvalues EBANDS = -20409.67331217
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1500.65661455 eV
energy without entropy = 1500.69019672 energy(sigma->0) = 1500.66780861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.3288142E+02 (-0.1786193E+01)
number of electron 1080.0002173 magnetization
augmentation part 336.8703883 magnetization
Broyden mixing:
rms(total) = 0.37137E+02 rms(broyden)= 0.37137E+02
rms(prec ) = 0.37661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5226
2.0804 1.0205 1.0205 0.9827 0.9827 1.0958 0.9945 0.9945 0.5844 0.5844
0.5136 0.5136 0.4590 0.4590 0.4997 0.4997 0.2086 0.3075 0.3075 0.2739
0.2739 0.2519 0.2334 0.1902 0.1902 0.1152 0.1591 0.1591 0.0561 0.0561
0.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352084.07587501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.72470739
PAW double counting = 50505279.02998463-50520204.96737038
entropy T*S EENTRO = -0.02318336
eigenvalues EBANDS = -20398.28152603
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1467.77519410 eV
energy without entropy = 1467.79837746 energy(sigma->0) = 1467.78292188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.5573095E+02 (-0.1772189E+01)
number of electron 1080.0002174 magnetization
augmentation part 337.3216251 magnetization
Broyden mixing:
rms(total) = 0.38097E+02 rms(broyden)= 0.38097E+02
rms(prec ) = 0.38659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
2.0501 1.0176 1.0176 1.0837 1.0837 1.1406 0.9688 0.9688 0.5033 0.5033
0.5331 0.5331 0.5928 0.5928 0.4984 0.4984 0.2086 0.3077 0.3077 0.2747
0.2747 0.2358 0.2358 0.2370 0.2370 0.0561 0.0561 0.1152 0.1580 0.1580
0.1448 0.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352124.88388678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.96010234
PAW double counting = 50463017.99758939-50477942.06293473
entropy T*S EENTRO = -0.01257461
eigenvalues EBANDS = -20414.32250446
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1412.04424800 eV
energy without entropy = 1412.05682261 energy(sigma->0) = 1412.04843953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.3494975E+02 (-0.9613930E+00)
number of electron 1080.0002176 magnetization
augmentation part 337.3624075 magnetization
Broyden mixing:
rms(total) = 0.38915E+02 rms(broyden)= 0.38915E+02
rms(prec ) = 0.39500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5125
2.0447 1.1142 1.1142 1.0168 1.0168 1.1471 0.9580 0.9580 0.5107 0.5107
0.5459 0.5459 0.5945 0.5945 0.4985 0.4985 0.2086 0.3100 0.3100 0.2770
0.2770 0.2385 0.2385 0.2370 0.2370 0.0561 0.0561 0.1152 0.1570 0.1570
0.1437 0.1437 0.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352231.97149999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.24630985
PAW double counting = 50412360.91861146-50427282.83690386
entropy T*S EENTRO = 0.11517418
eigenvalues EBANDS = -20344.74564946
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1377.09449903 eV
energy without entropy = 1376.97932486 energy(sigma->0) = 1377.05610764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.3346073E+04 (-0.3239262E+04)
number of electron 1080.0002181 magnetization
augmentation part 338.2740433 magnetization
Broyden mixing:
rms(total) = 0.40536E+02 rms(broyden)= 0.40490E+02
rms(prec ) = 0.41184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
2.0440 1.1473 1.1147 1.1147 1.0168 1.0168 0.9580 0.9580 0.5947 0.5947
0.5462 0.5462 0.5112 0.5112 0.4984 0.4984 0.2086 0.3100 0.3100 0.2775
0.2775 0.2388 0.2388 0.2369 0.2369 0.1570 0.1570 0.1152 0.1438 0.1438
0.0561 0.0561 0.0030 0.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352238.43577411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3091.69178412
PAW double counting = 50424918.85172535-50439841.40742541
entropy T*S EENTRO = -0.11728402
eigenvalues EBANDS = -23681.92979591
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.97831313 eV
energy without entropy = -1968.86102911 energy(sigma->0) = -1968.93921846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.3317595E+04 (-0.5912456E+03)
number of electron 1080.0002168 magnetization
augmentation part 337.8656550 magnetization
Broyden mixing:
rms(total) = 0.40231E+02 rms(broyden)= 0.40201E+02
rms(prec ) = 0.40786E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4857
2.0409 1.1478 1.1233 1.1233 1.0166 1.0166 0.9591 0.9591 0.5948 0.5948
0.5487 0.5487 0.5128 0.5128 0.4988 0.4988 0.2086 0.3103 0.3103 0.2749
0.2749 0.2401 0.2401 0.2368 0.2368 0.1152 0.1570 0.1570 0.1419 0.1419
0.0561 0.0561 0.0714 0.0714 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352239.01303641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3097.32686438
PAW double counting = 50424997.16883828-50439919.71194597
entropy T*S EENTRO = -0.16088710
eigenvalues EBANDS = -20369.36136603
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1348.61692401 eV
energy without entropy = 1348.77781111 energy(sigma->0) = 1348.67055304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.8679636E+01 (-0.7892579E+01)
number of electron 1080.0002171 magnetization
augmentation part 337.6842638 magnetization
Broyden mixing:
rms(total) = 0.40306E+02 rms(broyden)= 0.40304E+02
rms(prec ) = 0.40887E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4787
2.0360 1.1531 1.1403 1.1403 1.0161 1.0161 0.9587 0.9587 0.5957 0.5957
0.5521 0.5521 0.5140 0.5140 0.4970 0.4970 0.2086 0.3098 0.3098 0.2701
0.2701 0.2348 0.2348 0.2415 0.2341 0.1437 0.1437 0.1572 0.1572 0.1152
0.0561 0.0561 0.1403 0.1403 0.0007 0.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352234.89314014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.42736022
PAW double counting = 50417958.13209248-50432880.47188664
entropy T*S EENTRO = -0.10266794
eigenvalues EBANDS = -20377.52292693
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1339.93728791 eV
energy without entropy = 1340.03995585 energy(sigma->0) = 1339.97151056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.5806469E+00 (-0.1295106E+01)
number of electron 1080.0002163 magnetization
augmentation part 337.5692743 magnetization
Broyden mixing:
rms(total) = 0.39886E+02 rms(broyden)= 0.39886E+02
rms(prec ) = 0.40435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4736
2.0198 1.1619 1.1619 1.1563 1.0154 1.0154 0.9653 0.9653 0.5951 0.5951
0.5550 0.5550 0.5207 0.5207 0.4988 0.4988 0.2086 0.3115 0.3115 0.2646
0.2646 0.2148 0.2148 0.2272 0.2272 0.2369 0.2369 0.0561 0.0561 0.1579
0.1579 0.1152 0.1473 0.1473 0.0007 0.0834 0.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352180.36718151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3091.54877886
PAW double counting = 50372859.70091010-50387779.49446877
entropy T*S EENTRO = -0.13924066
eigenvalues EBANDS = -20433.09932011
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1340.51793476 eV
energy without entropy = 1340.65717542 energy(sigma->0) = 1340.56434831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.6662249E+01 (-0.3246459E+00)
number of electron 1080.0002167 magnetization
augmentation part 337.4646928 magnetization
Broyden mixing:
rms(total) = 0.39730E+02 rms(broyden)= 0.39730E+02
rms(prec ) = 0.40273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4671
2.0130 1.1724 1.1724 1.0149 1.0149 1.1402 0.9681 0.9681 0.5960 0.5960
0.5179 0.5179 0.5523 0.5523 0.4968 0.4968 0.2086 0.2874 0.2874 0.3115
0.3115 0.2679 0.2679 0.2253 0.2253 0.2372 0.2372 0.0561 0.0561 0.0007
0.1575 0.1575 0.1152 0.1427 0.1427 0.0574 0.1034 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352186.80859686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.08283852
PAW double counting = 50352441.15042874-50367359.85524188
entropy T*S EENTRO = -0.14598315
eigenvalues EBANDS = -20421.61171883
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1347.18018339 eV
energy without entropy = 1347.32616654 energy(sigma->0) = 1347.22884444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2864939E+01 (-0.3668953E+00)
number of electron 1080.0002171 magnetization
augmentation part 337.5401859 magnetization
Broyden mixing:
rms(total) = 0.39602E+02 rms(broyden)= 0.39602E+02
rms(prec ) = 0.40160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4728
1.9665 1.3124 1.3124 1.0115 1.0115 1.0334 0.9843 0.9843 0.5792 0.5792
0.5647 0.5647 0.6010 0.6010 0.5036 0.5036 0.3756 0.3756 0.2086 0.3140
0.3140 0.2717 0.2717 0.2462 0.2462 0.2353 0.2353 0.1580 0.1580 0.1577
0.1577 0.0561 0.0561 0.0007 0.1152 0.0617 0.0617 0.1245 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352178.75198361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3092.07681368
PAW double counting = 50340205.51434244-50355123.26400596
entropy T*S EENTRO = -0.03675994
eigenvalues EBANDS = -20427.86174154
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1350.04512193 eV
energy without entropy = 1350.08188187 energy(sigma->0) = 1350.05737524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.1545347E+02 (-0.9753762E+00)
number of electron 1080.0002155 magnetization
augmentation part 337.4811828 magnetization
Broyden mixing:
rms(total) = 0.39156E+02 rms(broyden)= 0.39156E+02
rms(prec ) = 0.39700E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4677
1.9546 1.3433 1.3433 1.0107 1.0107 0.9998 0.9998 1.0143 0.5972 0.5972
0.5631 0.5631 0.6005 0.6005 0.5056 0.5056 0.4058 0.4058 0.2086 0.3132
0.3132 0.2680 0.2680 0.2506 0.2506 0.2345 0.2345 0.0561 0.0561 0.1592
0.1592 0.1576 0.1576 0.1152 0.0007 0.1366 0.1366 0.0566 0.0776 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352127.14421089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3094.05989578
PAW double counting = 50224117.63557165-50239027.37177338
entropy T*S EENTRO = -0.02907256
eigenvalues EBANDS = -20474.02027407
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1365.49859339 eV
energy without entropy = 1365.52766595 energy(sigma->0) = 1365.50828424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.2546353E+01 (-0.5320682E-01)
number of electron 1080.0002155 magnetization
augmentation part 337.5215174 magnetization
Broyden mixing:
rms(total) = 0.39087E+02 rms(broyden)= 0.39087E+02
rms(prec ) = 0.39634E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4758
2.0070 1.4859 1.4859 1.0089 1.0089 1.0631 1.0631 0.8577 0.6428 0.6428
0.5783 0.5783 0.6027 0.6027 0.5208 0.5208 0.4467 0.4467 0.2086 0.3113
0.3113 0.2724 0.2724 0.2577 0.2577 0.2347 0.2347 0.1869 0.1869 0.0561
0.0561 0.0007 0.1593 0.1593 0.1509 0.1509 0.1152 0.0613 0.0655 0.1247
0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352121.81710093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3093.82791114
PAW double counting = 50226859.14986679-50241769.11905002
entropy T*S EENTRO = 0.01535162
eigenvalues EBANDS = -20481.47319511
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1362.95224034 eV
energy without entropy = 1362.93688872 energy(sigma->0) = 1362.94712314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.4051704E+02 (-0.7689076E+00)
number of electron 1080.0002172 magnetization
augmentation part 337.0638142 magnetization
Broyden mixing:
rms(total) = 0.38666E+02 rms(broyden)= 0.38666E+02
rms(prec ) = 0.39187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4662
2.0029 1.4698 1.4698 1.0092 1.0092 1.0636 1.0636 0.8642 0.6339 0.6339
0.5811 0.5811 0.5993 0.5993 0.5207 0.5207 0.4435 0.4435 0.2086 0.3110
0.3110 0.2766 0.2766 0.2610 0.2610 0.0993 0.2361 0.2361 0.1890 0.1890
0.0561 0.0561 0.0007 0.1601 0.1601 0.1525 0.1525 0.1152 0.0605 0.0670
0.1284 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352105.15706464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3097.42865295
PAW double counting = 50331585.43793285-50346490.11401622
entropy T*S EENTRO = 0.02734838
eigenvalues EBANDS = -20466.52202678
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1403.46928339 eV
energy without entropy = 1403.44193501 energy(sigma->0) = 1403.46016726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.2045280E+01 (-0.6683262E+00)
number of electron 1080.0002166 magnetization
augmentation part 336.9653689 magnetization
Broyden mixing:
rms(total) = 0.38667E+02 rms(broyden)= 0.38667E+02
rms(prec ) = 0.39180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4568
2.0049 1.4696 1.4696 1.0091 1.0091 1.0620 1.0620 0.8664 0.6358 0.6358
0.5791 0.5791 0.5993 0.5993 0.5204 0.5204 0.4426 0.4426 0.2086 0.3107
0.3107 0.2753 0.2753 0.2603 0.2603 0.2363 0.2363 0.0875 0.0875 0.1873
0.1873 0.0561 0.0561 0.0007 0.1600 0.1600 0.1518 0.1518 0.1152 0.0604
0.0673 0.1287 0.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352114.29788490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3097.23576432
PAW double counting = 50294649.07306495-50309553.94398805
entropy T*S EENTRO = 0.10567750
eigenvalues EBANDS = -20459.11708723
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1401.42400345 eV
energy without entropy = 1401.31832595 energy(sigma->0) = 1401.38877762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) : 0.2400566E+00 (-0.4735074E-02)
number of electron 1080.0002166 magnetization
augmentation part 336.9882018 magnetization
Broyden mixing:
rms(total) = 0.38679E+02 rms(broyden)= 0.38679E+02
rms(prec ) = 0.39193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4479
2.0054 1.4697 1.4697 1.0091 1.0091 1.0615 1.0615 0.8669 0.6360 0.6360
0.5790 0.5790 0.5992 0.5992 0.5203 0.5203 0.4433 0.4433 0.2086 0.3105
0.3105 0.2753 0.2753 0.2599 0.2599 0.2364 0.2364 0.0872 0.1869 0.1869
0.0761 0.0761 0.0007 0.0561 0.0561 0.1600 0.1600 0.1514 0.1514 0.1152
0.0604 0.0674 0.1288 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352115.61417011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3097.23695915
PAW double counting = 50298413.72421242-50313318.59902447
entropy T*S EENTRO = 0.09978754
eigenvalues EBANDS = -20457.55216132
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1401.66406005 eV
energy without entropy = 1401.56427251 energy(sigma->0) = 1401.63079754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.4552060E+01 (-0.9349105E-02)
number of electron 1080.0002167 magnetization
augmentation part 337.0444679 magnetization
Broyden mixing:
rms(total) = 0.38698E+02 rms(broyden)= 0.38698E+02
rms(prec ) = 0.39213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3960
1.2914 1.2914 0.9907 0.9907 0.9773 0.9773 0.5428 0.5428 0.6442 0.6442
0.5016 0.5016 0.5328 0.5328 0.4758 0.3306 0.3306 0.3025 0.3025 0.2536
0.2536 0.2559 0.2559 0.1848 0.1848 0.0007 0.0166 0.0166 0.2313 0.2144
0.2144 0.1595 0.1595 0.1745 0.0640 0.0656 0.1306 0.1041 0.1041 0.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352112.64093942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3096.76102433
PAW double counting = 50294344.82037438-50309249.87969593
entropy T*S EENTRO = 0.11301698
eigenvalues EBANDS = -20464.43023721
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1397.11199998 eV
energy without entropy = 1396.99898300 energy(sigma->0) = 1397.07432765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.6160702E+03 (-0.8710357E+02)
number of electron 1080.0002270 magnetization
augmentation part 335.0748431 magnetization
Broyden mixing:
rms(total) = 0.64853E+02 rms(broyden)= 0.64852E+02
rms(prec ) = 0.66163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3895
1.2014 1.2014 0.8575 0.9466 0.9466 0.9696 0.9696 0.6066 0.6066 0.3954
0.5169 0.5169 0.5391 0.5391 0.5109 0.3841 0.3841 0.2822 0.2822 0.2517
0.2517 0.2600 0.2600 0.0032 0.0007 0.1908 0.1908 0.0511 0.0511 0.2306
0.2107 0.1954 0.1954 0.0627 0.1219 0.1219 0.1558 0.1558 0.0951 0.1173
0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354872.88001365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3123.03331136
PAW double counting = 51051089.23023173-51066040.67681995
entropy T*S EENTRO = -0.05560988
eigenvalues EBANDS = -18299.97775618
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 781.04180029 eV
energy without entropy = 781.09741016 energy(sigma->0) = 781.06033691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.2018372E+03 (-0.4422315E+02)
number of electron 1080.0002209 magnetization
augmentation part 335.1614608 magnetization
Broyden mixing:
rms(total) = 0.64119E+02 rms(broyden)= 0.64119E+02
rms(prec ) = 0.65535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3858
1.0793 1.1357 1.1357 0.9580 0.9580 0.9424 0.9424 0.5990 0.5990 0.5155
0.5155 0.3743 0.5497 0.5497 0.5163 0.3981 0.3981 0.2762 0.2762 0.2512
0.2512 0.2560 0.2560 0.0025 0.0007 0.1899 0.1899 0.2311 0.1450 0.1450
0.2024 0.1993 0.1993 0.0520 0.0667 0.0667 0.1534 0.1534 0.1209 0.1209
0.1325 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354575.92658372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3123.98600172
PAW double counting = 50992730.87600800-51007681.59450805
entropy T*S EENTRO = 0.08858564
eigenvalues EBANDS = -18396.91895018
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 982.87901027 eV
energy without entropy = 982.79042463 energy(sigma->0) = 982.84948172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.1700852E+03 (-0.8437616E+01)
number of electron 1080.0002246 magnetization
augmentation part 334.9341995 magnetization
Broyden mixing:
rms(total) = 0.59052E+02 rms(broyden)= 0.59051E+02
rms(prec ) = 0.60308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
1.1941 1.1142 1.1142 0.9494 0.9494 0.8774 0.8774 0.6675 0.6675 0.3741
0.4511 0.4511 0.5834 0.5834 0.5303 0.4117 0.4117 0.2767 0.2767 0.2533
0.2533 0.2502 0.2502 0.2185 0.2185 0.0029 0.0007 0.2433 0.2312 0.1734
0.1734 0.0589 0.0589 0.0597 0.1764 0.1764 0.1120 0.1120 0.1605 0.1605
0.0985 0.1215 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354271.87607332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3124.41154942
PAW double counting = 50929571.25875472-50944523.77278700
entropy T*S EENTRO = -0.03238180
eigenvalues EBANDS = -18529.39327675
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1152.96424212 eV
energy without entropy = 1152.99662392 energy(sigma->0) = 1152.97503605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.1221312E+03 (-0.4317814E+01)
number of electron 1080.0002236 magnetization
augmentation part 335.1422143 magnetization
Broyden mixing:
rms(total) = 0.56481E+02 rms(broyden)= 0.56480E+02
rms(prec ) = 0.57515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
1.0835 1.1469 1.1469 0.9146 0.9146 0.8255 0.8255 0.7871 0.7871 0.4061
0.6078 0.6078 0.3795 0.3795 0.5222 0.4056 0.4056 0.3013 0.3013 0.2862
0.2862 0.2503 0.2503 0.2612 0.2612 0.0043 0.0007 0.1848 0.1848 0.2378
0.2266 0.2025 0.2025 0.0546 0.0546 0.0616 0.1605 0.1605 0.1087 0.1087
0.0963 0.1285 0.1285 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353919.24731192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3125.05069948
PAW double counting = 50993239.25728091-51008196.28831916
entropy T*S EENTRO = 0.04822144
eigenvalues EBANDS = -18756.09362726
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1275.09540035 eV
energy without entropy = 1275.04717891 energy(sigma->0) = 1275.07932654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.5634665E+02 (-0.2574586E+01)
number of electron 1080.0002236 magnetization
augmentation part 334.8146582 magnetization
Broyden mixing:
rms(total) = 0.56345E+02 rms(broyden)= 0.56345E+02
rms(prec ) = 0.57200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
1.2942 1.2942 1.1618 0.9038 0.9038 0.6390 0.5715 0.5715 0.5717 0.4536
0.4536 0.2193 0.2193 0.3734 0.3734 0.2727 0.2727 0.2511 0.2511 0.0124
0.0124 0.0007 0.2399 0.2399 0.2603 0.2603 0.1847 0.1847 0.2358 0.2358
0.0376 0.0676 0.0793 0.1721 0.1560 0.1560 0.1167 0.1167 0.1330 0.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353738.21929246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.02858748
PAW double counting = 51084683.62187798-51099641.68182094
entropy T*S EENTRO = -0.05201979
eigenvalues EBANDS = -18881.62374161
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1331.44204750 eV
energy without entropy = 1331.49406730 energy(sigma->0) = 1331.45938743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.2240084E+04 (-0.2736927E+04)
number of electron 1079.9997289 magnetization
augmentation part 300.2859014 magnetization
Broyden mixing:
rms(total) = 0.73211E+02 rms(broyden)= 0.73206E+02
rms(prec ) = 0.75631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3425
1.1102 1.1102 0.7767 0.9226 0.9226 1.0364 0.5550 0.5550 0.5270 0.4379
0.4379 0.4136 0.4136 0.2747 0.2747 0.3025 0.3025 0.2386 0.2386 0.2258
0.2258 0.2602 0.2602 0.2224 0.2224 0.1912 0.1912 0.0160 0.0160 0.0007
0.1933 0.1933 0.0402 0.1541 0.1541 0.1347 0.1347 0.1067 0.1067 0.0715
0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -348981.39754779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3316.59718469
PAW double counting = 51122745.24162182-51137734.41623465
entropy T*S EENTRO = -0.02655501
eigenvalues EBANDS = -26037.00839307
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -908.64146714 eV
energy without entropy = -908.61491214 energy(sigma->0) = -908.63261548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3092
total energy-change (2. order) : 0.1978296E+04 (-0.3160741E+03)
number of electron 1080.0001393 magnetization
augmentation part 301.8758485 magnetization
Broyden mixing:
rms(total) = 0.10476E+03 rms(broyden)= 0.10476E+03
rms(prec ) = 0.10592E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
1.3361 1.3361 0.9082 0.9082 0.5336 0.6756 0.6756 0.5555 0.5555 0.2913
0.2913 0.4268 0.4268 0.4349 0.4349 0.3192 0.3192 0.2564 0.2564 0.2537
0.2537 0.1842 0.1842 0.0008 0.0007 0.0186 0.0294 0.2106 0.2106 0.1412
0.1412 0.2132 0.2132 0.0657 0.0816 0.1734 0.1734 0.1110 0.1556 0.1556
0.1413 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350821.22103359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3242.29951909
PAW double counting = 51019326.70055910-51034301.73851854
entropy T*S EENTRO = -0.09934947
eigenvalues EBANDS = -22158.65556444
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1069.65406901 eV
energy without entropy = 1069.75341848 energy(sigma->0) = 1069.68718550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.3727265E+04 (-0.3252355E+04)
number of electron 1079.9992724 magnetization
augmentation part 300.6202420 magnetization
Broyden mixing:
rms(total) = 0.15479E+03 rms(broyden)= 0.15478E+03
rms(prec ) = 0.15549E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3281
1.2376 1.2376 0.9090 0.9090 0.5389 0.7692 0.7692 0.5513 0.5513 0.4327
0.4327 0.2643 0.2643 0.4145 0.4145 0.3122 0.3122 0.2556 0.2556 0.2562
0.2562 0.1780 0.1780 0.2085 0.2085 0.1499 0.1499 0.0086 0.0086 0.0007
0.0193 0.0294 0.2052 0.2052 0.1911 0.1911 0.0665 0.0797 0.1487 0.1487
0.1115 0.1393 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350894.29088674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3240.25749273
PAW double counting = 51037154.06043530-51052127.11323026
entropy T*S EENTRO = -0.06236010
eigenvalues EBANDS = -25812.83125278
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2657.61134499 eV
energy without entropy = -2657.54898489 energy(sigma->0) = -2657.59055829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) : 0.3798698E+04 (-0.7396181E+03)
number of electron 1080.0001082 magnetization
augmentation part 300.5466382 magnetization
Broyden mixing:
rms(total) = 0.16936E+03 rms(broyden)= 0.16935E+03
rms(prec ) = 0.17000E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3279
1.3427 1.3427 0.9276 0.9276 0.7733 0.7733 0.4949 0.5481 0.5481 0.2679
0.2679 0.4443 0.4443 0.3381 0.3381 0.3583 0.3583 0.2586 0.2586 0.2572
0.2572 0.1671 0.1671 0.2161 0.2161 0.1896 0.1896 0.2077 0.2077 0.0043
0.0007 0.0229 0.0229 0.1670 0.1670 0.0326 0.0631 0.0911 0.0911 0.1553
0.1553 0.1434 0.1067 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350947.37469048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3245.11085274
PAW double counting = 51022541.59776586-51037514.30930118
entropy T*S EENTRO = -0.01192754
eigenvalues EBANDS = -21966.29473884
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.08641742 eV
energy without entropy = 1141.09834497 energy(sigma->0) = 1141.09039327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.4406321E+02 (-0.3326814E+02)
number of electron 1080.0004057 magnetization
augmentation part 299.7441103 magnetization
Broyden mixing:
rms(total) = 0.17524E+03 rms(broyden)= 0.17524E+03
rms(prec ) = 0.17589E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3052
1.3267 1.3267 0.8359 0.8359 0.5823 0.5823 0.4428 0.4428 0.4552 0.3591
0.3591 0.2472 0.2472 0.3710 0.3710 0.0983 0.2605 0.2605 0.2586 0.2317
0.2317 0.0259 0.2004 0.2004 0.0035 0.0006 0.2009 0.0176 0.0628 0.0628
0.0605 0.1458 0.1458 0.1580 0.1580 0.1626 0.1320 0.1320 0.1004 0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350729.86297916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3237.47159775
PAW double counting = 51004462.69711647-51019431.34414417
entropy T*S EENTRO = 0.08398863
eigenvalues EBANDS = -22224.39082965
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1097.02320672 eV
energy without entropy = 1096.93921809 energy(sigma->0) = 1096.99521051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.6979616E+03 (-0.5822229E+02)
number of electron 1080.0002277 magnetization
augmentation part 298.0526650 magnetization
Broyden mixing:
rms(total) = 0.17912E+03 rms(broyden)= 0.17912E+03
rms(prec ) = 0.18007E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3047
1.3901 1.3901 0.8317 0.8317 0.5808 0.5808 0.4414 0.4414 0.4464 0.3653
0.3653 0.2418 0.2418 0.3926 0.3926 0.2587 0.2587 0.0491 0.0491 0.2295
0.2295 0.1962 0.1962 0.2282 0.2282 0.0031 0.0006 0.0167 0.1467 0.1467
0.0634 0.0634 0.0598 0.0882 0.1733 0.1733 0.1441 0.1441 0.1618 0.1379
0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350077.14950065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.45674179
PAW double counting = 50808658.87815956-50823648.28130253
entropy T*S EENTRO = 0.01065609
eigenvalues EBANDS = -23571.22162813
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.06158299 eV
energy without entropy = 399.05092690 energy(sigma->0) = 399.05803096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.8503836E+02 (-0.9239371E+01)
number of electron 1080.0002169 magnetization
augmentation part 300.0229474 magnetization
Broyden mixing:
rms(total) = 0.18360E+03 rms(broyden)= 0.18360E+03
rms(prec ) = 0.18441E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3072
1.3921 1.3921 0.8481 0.8481 0.5727 0.5727 0.4559 0.4559 0.4355 0.4355
0.4412 0.3638 0.3638 0.2336 0.2336 0.2756 0.2756 0.0411 0.0411 0.2395
0.2395 0.2451 0.2167 0.2167 0.2166 0.2166 0.0035 0.0006 0.0169 0.1670
0.1670 0.0661 0.0661 0.0597 0.1763 0.1626 0.1433 0.1433 0.1271 0.1271
0.0972 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350132.40407007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3249.82452038
PAW double counting = 50860144.73675979-50875137.33911816
entropy T*S EENTRO = -0.05823892
eigenvalues EBANDS = -23423.02836307
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.09994681 eV
energy without entropy = 484.15818573 energy(sigma->0) = 484.11935979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.1429250E+03 (-0.1832389E+03)
number of electron 1080.0004045 magnetization
augmentation part 299.4863649 magnetization
Broyden mixing:
rms(total) = 0.18536E+03 rms(broyden)= 0.18536E+03
rms(prec ) = 0.18630E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
1.3929 1.3929 0.8490 0.8490 0.5728 0.5728 0.4569 0.4569 0.4337 0.4337
0.4376 0.3640 0.3640 0.2362 0.2362 0.2806 0.2806 0.0501 0.0501 0.2329
0.2329 0.2266 0.2266 0.2405 0.1933 0.1933 0.0037 0.0006 0.0170 0.1752
0.1752 0.1820 0.1820 0.0679 0.0679 0.0601 0.1387 0.1387 0.1240 0.1240
0.0921 0.0987 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349976.28652535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.89388842
PAW double counting = 50906926.00105956-50921922.77857732
entropy T*S EENTRO = 0.04041464
eigenvalues EBANDS = -23723.06377998
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.17493683 eV
energy without entropy = 341.13452219 energy(sigma->0) = 341.16146528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.9783694E+01 (-0.2762833E+02)
number of electron 1080.0002589 magnetization
augmentation part 298.7854270 magnetization
Broyden mixing:
rms(total) = 0.18626E+03 rms(broyden)= 0.18626E+03
rms(prec ) = 0.18712E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3012
1.4018 1.4018 0.8498 0.8498 0.5710 0.5710 0.4602 0.4602 0.4460 0.4264
0.4264 0.3732 0.3732 0.2487 0.2487 0.1227 0.1227 0.2726 0.2726 0.2360
0.2360 0.2278 0.2278 0.2410 0.0214 0.1983 0.1983 0.0039 0.0006 0.0184
0.1727 0.1727 0.1801 0.1801 0.0686 0.0686 0.0600 0.1407 0.1407 0.1263
0.1263 0.0972 0.1028 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -349986.60655344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.33025663
PAW double counting = 50913522.41320486-50928520.46418665
entropy T*S EENTRO = 0.01033947
eigenvalues EBANDS = -23701.09288717
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.95863056 eV
energy without entropy = 350.94829109 energy(sigma->0) = 350.95518407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2625237E+02 (-0.4120966E+01)
number of electron 1080.0002310 magnetization
augmentation part 298.5442141 magnetization
Broyden mixing:
rms(total) = 0.18665E+03 rms(broyden)= 0.18665E+03
rms(prec ) = 0.18749E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3005
1.8975 1.0943 0.7159 0.5874 0.5874 0.5237 0.5237 0.4607 0.4607 0.3949
0.3949 0.3735 0.1804 0.1804 0.2651 0.2651 0.2210 0.2210 0.2377 0.2377
0.2425 0.0206 0.0180 0.0006 0.0154 0.0640 0.0640 0.1628 0.1628 0.1773
0.1773 0.0621 0.1663 0.1663 0.1138 0.1138 0.1469 0.1244 0.1048 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350028.04072243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.07823793
PAW double counting = 50902133.50873294-50917130.40852243
entropy T*S EENTRO = 0.07117735
eigenvalues EBANDS = -23634.36635789
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.21100233 eV
energy without entropy = 377.13982498 energy(sigma->0) = 377.18727655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1530252E+04 (-0.3383604E+02)
number of electron 1079.9997555 magnetization
augmentation part 300.9249380 magnetization
Broyden mixing:
rms(total) = 0.17282E+03 rms(broyden)= 0.17282E+03
rms(prec ) = 0.17336E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
1.9902 1.1277 0.8359 0.6185 0.6185 0.5825 0.5825 0.4538 0.4538 0.4589
0.4589 0.3508 0.3508 0.1591 0.1591 0.2640 0.2640 0.2350 0.2350 0.2452
0.1854 0.1854 0.0133 0.0133 0.0006 0.0102 0.1874 0.1874 0.1645 0.1645
0.0674 0.0674 0.1603 0.1603 0.1535 0.0622 0.1117 0.1117 0.0830 0.1244
0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352277.74820217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3222.31424597
PAW double counting = 51370590.87133142-51385555.18557183
entropy T*S EENTRO = -0.02796545
eigenvalues EBANDS = -19855.12884095
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1907.46345382 eV
energy without entropy = 1907.49141928 energy(sigma->0) = 1907.47277564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.2621750E+03 (-0.3980144E+02)
number of electron 1080.0001183 magnetization
augmentation part 302.7226094 magnetization
Broyden mixing:
rms(total) = 0.16657E+03 rms(broyden)= 0.16657E+03
rms(prec ) = 0.16699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3179
2.0317 1.1300 0.9191 0.6468 0.6468 0.6091 0.6091 0.5110 0.4487 0.4487
0.4297 0.4297 0.3368 0.3368 0.1514 0.1514 0.2644 0.2644 0.2365 0.2365
0.1860 0.1860 0.2360 0.0071 0.0032 0.0032 0.0005 0.1896 0.1896 0.1649
0.1649 0.0674 0.0674 0.0611 0.1568 0.1568 0.1105 0.1105 0.0822 0.1404
0.1262 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352889.35742781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.86072062
PAW double counting = 51928635.79207702-51943604.35721797
entropy T*S EENTRO = -0.00940568
eigenvalues EBANDS = -18980.65870150
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2169.63850153 eV
energy without entropy = 2169.64790721 energy(sigma->0) = 2169.64163676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.2727970E+02 (-0.1163623E+03)
number of electron 1079.9988824 magnetization
augmentation part 306.7965234 magnetization
Broyden mixing:
rms(total) = 0.16187E+03 rms(broyden)= 0.16187E+03
rms(prec ) = 0.16208E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3231
2.0355 1.1452 1.0411 0.6390 0.6390 0.6301 0.6301 0.5242 0.4462 0.4462
0.4327 0.4327 0.3451 0.3451 0.1528 0.1528 0.2625 0.2625 0.2481 0.2481
0.0535 0.0535 0.2505 0.2505 0.1918 0.1918 0.0081 0.0006 0.0275 0.0275
0.1683 0.1683 0.1748 0.1748 0.0638 0.1802 0.1153 0.1153 0.1599 0.1410
0.1229 0.1019 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353717.48873789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3238.86102729
PAW double counting = 52239350.42641510-52254311.72424956
entropy T*S EENTRO = -0.05000153
eigenvalues EBANDS = -18145.47470601
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2196.91820426 eV
energy without entropy = 2196.96820578 energy(sigma->0) = 2196.93487143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.1328247E+03 (-0.1183930E+03)
number of electron 1080.0000910 magnetization
augmentation part 311.2268621 magnetization
Broyden mixing:
rms(total) = 0.16860E+03 rms(broyden)= 0.16860E+03
rms(prec ) = 0.16871E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3270
2.0371 1.1986 1.0387 0.6345 0.6345 0.6680 0.6680 0.5745 0.4305 0.4305
0.3627 0.3627 0.3882 0.3882 0.3746 0.3746 0.1606 0.1606 0.2685 0.2685
0.0574 0.0574 0.2268 0.2268 0.2356 0.0094 0.0006 0.0212 0.0212 0.1632
0.1632 0.1890 0.1890 0.1656 0.1656 0.0623 0.1597 0.1597 0.1162 0.1162
0.1414 0.1220 0.1028 0.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354131.01206591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3249.66347892
PAW double counting = 52471353.44678672-52486307.41351800
entropy T*S EENTRO = 0.02280623
eigenvalues EBANDS = -17882.98240289
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2064.09354192 eV
energy without entropy = 2064.07073569 energy(sigma->0) = 2064.08593985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.9622983E+02 (-0.4966025E+02)
number of electron 1080.0014749 magnetization
augmentation part 311.5832916 magnetization
Broyden mixing:
rms(total) = 0.17112E+03 rms(broyden)= 0.17112E+03
rms(prec ) = 0.17125E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3165
1.9892 1.3704 1.0319 0.6368 0.6368 0.5946 0.4279 0.4279 0.3945 0.3945
0.3914 0.3914 0.2952 0.2952 0.1572 0.1572 0.2158 0.2158 0.1625 0.1625
0.2099 0.2099 0.1694 0.1694 0.1963 0.1963 0.0116 0.0116 0.0006 0.0178
0.1623 0.1496 0.1496 0.0539 0.0627 0.1221 0.1221 0.0860 0.0978 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353772.08845514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3257.15367146
PAW double counting = 52605007.65318026-52619962.47669744
entropy T*S EENTRO = -0.06457809
eigenvalues EBANDS = -18344.68186842
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1967.86370949 eV
energy without entropy = 1967.92828758 energy(sigma->0) = 1967.88523552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5930204E+01 (-0.5023471E+02)
number of electron 1080.0006718 magnetization
augmentation part 317.0839160 magnetization
Broyden mixing:
rms(total) = 0.17426E+03 rms(broyden)= 0.17426E+03
rms(prec ) = 0.17437E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3145
1.9956 1.3501 1.0871 0.6389 0.6389 0.5947 0.4352 0.4352 0.4903 0.3910
0.3910 0.3642 0.3642 0.2863 0.2863 0.1130 0.1130 0.2252 0.2252 0.0416
0.0416 0.0472 0.0472 0.1646 0.1646 0.2200 0.2200 0.1847 0.1847 0.0006
0.0178 0.1570 0.1570 0.1455 0.1245 0.1245 0.0675 0.0675 0.0806 0.1134
0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355532.54722175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.93737562
PAW double counting = 52116852.94226485-52131806.74762769
entropy T*S EENTRO = 0.01242670
eigenvalues EBANDS = -16585.17176066
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1973.79391392 eV
energy without entropy = 1973.78148722 energy(sigma->0) = 1973.78977169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1296173E+03 (-0.4650601E+02)
number of electron 1079.9997660 magnetization
augmentation part 309.2359081 magnetization
Broyden mixing:
rms(total) = 0.18114E+03 rms(broyden)= 0.18114E+03
rms(prec ) = 0.18126E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3189
1.9892 1.3558 1.1267 0.6579 0.6579 0.5927 0.5927 0.4418 0.4418 0.3836
0.3836 0.3864 0.3864 0.1223 0.1223 0.2662 0.2662 0.1511 0.1511 0.2486
0.2486 0.2236 0.1865 0.1865 0.0173 0.0173 0.1774 0.1774 0.1613 0.1613
0.0006 0.0178 0.1602 0.1496 0.1496 0.0548 0.0548 0.1176 0.1176 0.0805
0.0948 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355309.53373501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3274.74905569
PAW double counting = 52105299.87704027-52120251.42267647
entropy T*S EENTRO = -0.07701351
eigenvalues EBANDS = -16951.78453802
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1844.17658980 eV
energy without entropy = 1844.25360331 energy(sigma->0) = 1844.20226097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.3874666E+02 (-0.1735599E+03)
number of electron 1079.9997419 magnetization
augmentation part 308.6201396 magnetization
Broyden mixing:
rms(total) = 0.18175E+03 rms(broyden)= 0.18175E+03
rms(prec ) = 0.18187E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
1.9881 1.3707 1.1510 0.6566 0.6566 0.6378 0.6137 0.4422 0.4422 0.3872
0.3872 0.3860 0.3860 0.1337 0.2696 0.2696 0.0719 0.1517 0.1517 0.2715
0.2715 0.0215 0.0215 0.1865 0.1865 0.2249 0.0006 0.0177 0.1719 0.1719
0.1741 0.1662 0.1662 0.1470 0.1470 0.1177 0.1177 0.0653 0.0653 0.1200
0.0806 0.0996 0.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355484.23516051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3281.74467546
PAW double counting = 52057545.56374842-52072496.99979144
entropy T*S EENTRO = 0.04512617
eigenvalues EBANDS = -16823.05712467
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1805.42993030 eV
energy without entropy = 1805.38480412 energy(sigma->0) = 1805.41488824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.6169611E+02 (-0.1807327E+02)
number of electron 1080.0003388 magnetization
augmentation part 309.0297501 magnetization
Broyden mixing:
rms(total) = 0.18424E+03 rms(broyden)= 0.18424E+03
rms(prec ) = 0.18436E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3158
1.9922 1.3935 1.1509 0.6595 0.6595 0.6201 0.6201 0.4471 0.4471 0.3772
0.3772 0.3920 0.3920 0.1095 0.1713 0.1713 0.3008 0.3008 0.2705 0.2705
0.0396 0.0396 0.0168 0.2291 0.1782 0.1782 0.0006 0.0185 0.1817 0.1817
0.1772 0.1744 0.1744 0.1536 0.1536 0.0515 0.1271 0.1271 0.0659 0.0933
0.0933 0.1117 0.1021 0.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355597.77566305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3286.27307024
PAW double counting = 52052996.56690522-52067947.42983320
entropy T*S EENTRO = 0.15335814
eigenvalues EBANDS = -16776.42246911
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1743.73382511 eV
energy without entropy = 1743.58046696 energy(sigma->0) = 1743.68270572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.5525952E+01 (-0.3771718E+01)
number of electron 1080.0003441 magnetization
augmentation part 309.0225295 magnetization
Broyden mixing:
rms(total) = 0.18521E+03 rms(broyden)= 0.18521E+03
rms(prec ) = 0.18534E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3239
2.0033 1.1994 1.1994 0.6515 0.6515 0.6280 0.6280 0.3858 0.3858 0.4040
0.4040 0.3304 0.3304 0.3123 0.3123 0.1480 0.1480 0.0651 0.1860 0.1860
0.2204 0.2204 0.2312 0.1987 0.1679 0.1679 0.0026 0.0006 0.0178 0.0304
0.0452 0.1545 0.1545 0.1370 0.1370 0.0854 0.0854 0.1130 0.1130 0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355591.20413045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3287.41354623
PAW double counting = 52073415.72687583-52088367.02964261
entropy T*S EENTRO = 0.05817872
eigenvalues EBANDS = -16789.12541098
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1738.20787359 eV
energy without entropy = 1738.14969487 energy(sigma->0) = 1738.18848069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.9582738E+07 (-0.1200388E+06)
number of electron 1079.9848243 magnetization
augmentation part 314.1528903 magnetization
Broyden mixing:
rms(total) = 0.12368E+03 rms(broyden)= 0.12368E+03
rms(prec ) = 0.12390E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
2.0154 1.2098 1.2098 0.6508 0.6508 0.6305 0.6305 0.3790 0.3790 0.4012
0.4012 0.3253 0.3253 0.3134 0.3134 0.1454 0.1454 0.0595 0.1825 0.1825
0.2216 0.2216 0.2321 0.1971 0.1691 0.1691 0.0025 0.0006 0.0038 0.0179
0.0304 0.1552 0.1552 0.0451 0.1331 0.1331 0.0854 0.0854 0.1144 0.1144
0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354911.24292819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3229.69093154
PAW double counting = 51034070.52064055-51048901.17575507
entropy T*S EENTRO = -0.03414103
eigenvalues EBANDS = -9600270.01889957
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9580999.89169491 eV
energy without entropy = -9580999.85755388 energy(sigma->0) = -9580999.88031457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.9561504E+07 (-0.2276411E+05)
number of electron 1080.0006883 magnetization
augmentation part 318.6231684 magnetization
Broyden mixing:
rms(total) = 0.14386E+04 rms(broyden)= 0.14386E+04
rms(prec ) = 0.14386E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
2.0158 1.2124 1.2124 0.6560 0.6560 0.6246 0.6246 0.3806 0.3806 0.4224
0.4224 0.3249 0.3249 0.1506 0.1506 0.0724 0.2758 0.2758 0.1795 0.1795
0.2235 0.2235 0.2498 0.2070 0.1725 0.1725 0.0024 0.0004 0.0006 0.0181
0.0298 0.1559 0.1559 0.0452 0.1243 0.1243 0.1065 0.1065 0.1283 0.1185
0.0823 0.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354865.62198383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3229.23292251
PAW double counting = 51019304.49247398-51034280.61119363
entropy T*S EENTRO = -0.10684177
eigenvalues EBANDS = -38665.99086975
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19496.23703563 eV
energy without entropy = -19496.13019386 energy(sigma->0) = -19496.20142171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3332
total energy-change (2. order) : 0.2163185E+05 (-0.3124730E+03)
number of electron 1080.0030389 magnetization
augmentation part 319.4091801 magnetization
Broyden mixing:
rms(total) = 0.99687E+02 rms(broyden)= 0.99685E+02
rms(prec ) = 0.99835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
2.0175 1.2706 1.1700 0.6867 0.6867 0.6164 0.6164 0.5082 0.5082 0.3634
0.3634 0.4101 0.3211 0.3211 0.2925 0.2925 0.0765 0.1402 0.1402 0.1786
0.1786 0.2255 0.2255 0.2291 0.1634 0.1634 0.1727 0.1727 0.1604 0.1604
0.0025 0.0004 0.0006 0.0183 0.0304 0.0452 0.1230 0.1230 0.1190 0.1090
0.1090 0.0831 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354761.76889141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.58844459
PAW double counting = 50908957.61941351-50923904.01475998
entropy T*S EENTRO = 0.04428551
eigenvalues EBANDS = -17169.22557114
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2135.61137794 eV
energy without entropy = 2135.56709242 energy(sigma->0) = 2135.59661610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) :-0.1565272E+03 (-0.1709134E+03)
number of electron 1080.0038113 magnetization
augmentation part 314.5393578 magnetization
Broyden mixing:
rms(total) = 0.15290E+03 rms(broyden)= 0.15290E+03
rms(prec ) = 0.15300E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3258
2.0200 1.3296 1.1144 0.6895 0.6895 0.6680 0.6680 0.6534 0.4616 0.4616
0.3592 0.3592 0.3404 0.3404 0.3399 0.3019 0.3019 0.0755 0.1382 0.1382
0.1771 0.1771 0.2217 0.2217 0.2285 0.1726 0.1726 0.1935 0.0184 0.0027
0.0004 0.0006 0.0314 0.0452 0.1557 0.1557 0.1389 0.1389 0.0827 0.0901
0.1084 0.1084 0.1222 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354703.03571363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3257.69294648
PAW double counting = 50250066.30427662-50264984.89587291
entropy T*S EENTRO = -0.00926022
eigenvalues EBANDS = -17439.34066191
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1979.08417128 eV
energy without entropy = 1979.09343150 energy(sigma->0) = 1979.08725802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.1278617E+02 (-0.3276870E+02)
number of electron 1080.0088983 magnetization
augmentation part 309.6032883 magnetization
Broyden mixing:
rms(total) = 0.16987E+03 rms(broyden)= 0.16987E+03
rms(prec ) = 0.16998E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3435
1.9793 1.3287 1.0879 1.0879 0.6951 0.6951 0.6234 0.5143 0.5143 0.3773
0.3773 0.3790 0.3790 0.2937 0.2937 0.1391 0.1391 0.3059 0.2121 0.2121
0.2346 0.2346 0.1343 0.1343 0.1641 0.1641 0.0170 0.0016 0.0004 0.0152
0.0361 0.0361 0.1712 0.1227 0.1227 0.0838 0.1214 0.1026 0.1026 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354679.12443890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3265.02175194
PAW double counting = 50047306.49519259-50062220.66421339
entropy T*S EENTRO = -0.21460702
eigenvalues EBANDS = -17462.01180001
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1991.87034206 eV
energy without entropy = 1992.08494908 energy(sigma->0) = 1991.94187773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.7835002E+02 (-0.5415318E+03)
number of electron 1080.0145658 magnetization
augmentation part 318.3641226 magnetization
Broyden mixing:
rms(total) = 0.15043E+03 rms(broyden)= 0.15043E+03
rms(prec ) = 0.15053E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3499
1.9788 1.3756 1.0880 1.0880 0.6848 0.6848 0.6375 0.6375 0.5996 0.3835
0.3835 0.3776 0.3776 0.3756 0.3756 0.2847 0.2847 0.1278 0.1278 0.2207
0.2207 0.2153 0.1245 0.1245 0.1687 0.1687 0.0224 0.1874 0.0004 0.0004
0.0129 0.0362 0.0362 0.1692 0.1218 0.1218 0.0823 0.0993 0.0993 0.1271
0.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355176.46062690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3240.76703383
PAW double counting = 49703661.59522075-49718576.03095422
entropy T*S EENTRO = -0.04188084
eigenvalues EBANDS = -16861.97689170
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2070.22035778 eV
energy without entropy = 2070.26223862 energy(sigma->0) = 2070.23431806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.3274272E+05 (-0.1830190E+05)
number of electron 1117.8154401 magnetization
augmentation part 311.0798145 magnetization
Broyden mixing:
rms(total) = 0.19472E+03 rms(broyden)= 0.19422E+03
rms(prec ) = 0.19478E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3384
1.9571 1.3573 1.0773 1.0773 0.6471 0.6471 0.6485 0.6485 0.5986 0.3856
0.3856 0.3796 0.3796 0.3731 0.3731 0.2876 0.2876 0.1221 0.1221 0.2157
0.2157 0.1090 0.1090 0.1671 0.1671 0.2151 0.2001 0.0129 0.0153 0.0153
0.0010 0.0004 0.0354 0.0446 0.1629 0.0764 0.1143 0.1143 0.1198 0.1198
0.1232 0.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354551.58386780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3248.81310674
PAW double counting = 49760204.82221894-49775099.86130226
entropy T*S EENTRO = 0.01479084
eigenvalues EBANDS = -50257.07018893
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30672.49678560 eV
energy without entropy = -30672.51157644 energy(sigma->0) = -30672.50171588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.5867982E+04 (-0.6149173E+04)
number of electron 1092.7560074 magnetization
augmentation part 311.1428817 magnetization
Broyden mixing:
rms(total) = 0.27716E+03 rms(broyden)= 0.27693E+03
rms(prec ) = 0.27704E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3205
1.6383 1.3529 1.0784 1.0784 0.5964 0.5964 0.6389 0.6389 0.3945 0.3945
0.4347 0.4347 0.3791 0.3791 0.3726 0.3025 0.3025 0.2139 0.2139 0.0806
0.0806 0.1540 0.1540 0.0248 0.1709 0.1709 0.2049 0.2049 0.0029 0.0029
0.0004 0.0277 0.0277 0.0332 0.0556 0.1619 0.1079 0.1079 0.0896 0.1250
0.1250 0.1020 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354566.48454060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3393.26419400
PAW double counting = 49777243.55757373-49792139.98736394
entropy T*S EENTRO = 0.04003852
eigenvalues EBANDS = -44517.27327035
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24804.51491179 eV
energy without entropy = -24804.55495031 energy(sigma->0) = -24804.52825796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.6422312E+04 (-0.2299758E+04)
number of electron 1093.7609610 magnetization
augmentation part 312.1633600 magnetization
Broyden mixing:
rms(total) = 0.28138E+03 rms(broyden)= 0.28138E+03
rms(prec ) = 0.28147E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3142
1.6374 1.3529 1.0740 1.0740 0.6064 0.6064 0.6461 0.6461 0.3979 0.3979
0.4348 0.4348 0.3812 0.3674 0.3674 0.2975 0.2975 0.0895 0.0895 0.2095
0.2095 0.1623 0.1623 0.1702 0.1702 0.2027 0.2027 0.0218 0.0218 0.0056
0.0003 0.0003 0.0269 0.0287 0.0348 0.0479 0.1595 0.1122 0.1122 0.0911
0.0976 0.1239 0.1239 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354789.26282730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3278.31107040
PAW double counting = 49566369.18736817-49581257.69706023
entropy T*S EENTRO = 0.02886428
eigenvalues EBANDS = -50609.76233507
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31226.82646290 eV
energy without entropy = -31226.85532718 energy(sigma->0) = -31226.83608433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) :-0.3238362E+05 (-0.1958076E+04)
number of electron 1098.5724798 magnetization
augmentation part 319.5287652 magnetization
Broyden mixing:
rms(total) = 0.17107E+04 rms(broyden)= 0.17107E+04
rms(prec ) = 0.17107E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3246
1.5208 1.4445 1.0759 1.0759 0.5950 0.5950 0.5708 0.5708 0.4952 0.4952
0.3449 0.3449 0.3451 0.3451 0.2404 0.2404 0.2469 0.2469 0.2304 0.2304
0.1122 0.1122 0.1259 0.1259 0.1785 0.1785 0.1595 0.1595 0.1249 0.1249
0.1055 0.0878 0.0878 0.0174 0.0174 0.0053 0.0053 0.0012 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354790.69763355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3272.32544582
PAW double counting = 49566400.78097396-49581289.08433289
entropy T*S EENTRO = 0.00964130
eigenvalues EBANDS = -82986.15223366
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63610.44968217 eV
energy without entropy = -63610.45932346 energy(sigma->0) = -63610.45289593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1589615E+08 (-0.1587366E+08)
number of electron 1119.9221754 magnetization
augmentation part 344.8038195 magnetization
Broyden mixing:
rms(total) = 0.19371E+04 rms(broyden)= 0.19371E+04
rms(prec ) = 0.19372E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3166
1.5247 1.4416 1.0757 1.0757 0.5939 0.5939 0.5589 0.5589 0.4882 0.4882
0.3515 0.3515 0.3425 0.3425 0.2411 0.2411 0.2447 0.2447 0.2264 0.2264
0.1046 0.1046 0.1224 0.1224 0.1848 0.1848 0.1593 0.1593 0.1232 0.1232
0.1056 0.0878 0.0878 0.0314 0.0314 0.0117 0.0117 0.0066 0.0066 0.0000
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353873.97734335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3270.50677332
PAW double counting = 50032132.35148355-50047064.73214431
entropy T*S EENTRO = -0.00661913
eigenvalues EBANDS = -15980010.81256883
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15959764.30196190 eV
energy without entropy =-15959764.29534276 energy(sigma->0) =-15959764.29975552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.3433453E+08 (-0.3765916E+06)
number of electron 1056.6109499 magnetization
augmentation part 347.9568858 magnetization
Broyden mixing:
rms(total) = 0.21919E+04 rms(broyden)= 0.21919E+04
rms(prec ) = 0.21920E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3103
1.5319 1.4264 1.0853 1.0853 0.5876 0.5876 0.5686 0.5686 0.4892 0.4892
0.3564 0.3564 0.3399 0.3399 0.2416 0.2416 0.2374 0.2374 0.2217 0.2217
0.1956 0.1956 0.1022 0.1022 0.1140 0.1140 0.1595 0.1595 0.0450 0.0450
0.1219 0.1219 0.1101 0.0875 0.0875 0.0126 0.0126 0.0119 0.0090 0.0090
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354011.14729670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3391.43651177
PAW double counting = 50105449.69821355-50120432.90459980
entropy T*S EENTRO = -0.01820248
eigenvalues EBANDS = -50314472.21545677
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50294292.78237356 eV
energy without entropy =-50294292.76417108 energy(sigma->0) =-50294292.77630606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.3932530E+08 (-0.3465793E+06)
number of electron 991.4265434 magnetization
augmentation part 347.6113299 magnetization
Broyden mixing:
rms(total) = 0.20973E+04 rms(broyden)= 0.20973E+04
rms(prec ) = 0.20974E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
1.5320 1.4306 1.0861 1.0861 0.5900 0.5900 0.5783 0.5783 0.4887 0.4887
0.3540 0.3540 0.3355 0.3355 0.2485 0.2485 0.2402 0.2402 0.2233 0.2233
0.1964 0.1964 0.1061 0.1061 0.1146 0.1146 0.1588 0.1588 0.0461 0.0461
0.1219 0.1219 0.1083 0.0873 0.0873 0.0119 0.0119 0.0121 0.0053 0.0053
0.0043 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353933.82309313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3222.88785235
PAW double counting = 50078776.61950931-50093774.92148098
entropy T*S EENTRO = 0.02983446
eigenvalues EBANDS = -10989063.26201678
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10968990.10093791 eV
energy without entropy =-10968990.13077237 energy(sigma->0) =-10968990.11088273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.4079679E+08 (-0.5299668E+04)
number of electron 948.4028988 magnetization
augmentation part 383.8931229 magnetization
Broyden mixing:
rms(total) = 0.41068E+04 rms(broyden)= 0.41068E+04
rms(prec ) = 0.41069E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2968
1.4907 1.4277 1.0874 1.0874 0.5901 0.5901 0.5562 0.5562 0.5003 0.5003
0.3628 0.3628 0.3430 0.3430 0.2515 0.2515 0.2394 0.2394 0.2277 0.2277
0.1935 0.1935 0.1018 0.1018 0.1146 0.1146 0.1578 0.1578 0.1222 0.1222
0.1093 0.0866 0.0866 0.0452 0.0452 0.0143 0.0143 0.0073 0.0115 0.0073
0.0073 0.0082 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353923.28678812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3129.40585042
PAW double counting = 50048029.12574974-50063079.44472421
entropy T*S EENTRO = -0.03791253
eigenvalues EBANDS = -51785720.73232680
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51765782.60169464 eV
energy without entropy =-51765782.56378210 energy(sigma->0) =-51765782.58905713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4864842E+09 (-0.2384017E+09)
number of electron 908.7263275 magnetization
augmentation part 386.1906165 magnetization
Broyden mixing:
rms(total) = 0.40950E+04 rms(broyden)= 0.40950E+04
rms(prec ) = 0.40951E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2871
1.3533 1.3533 1.2927 1.0785 0.6035 0.6035 0.3617 0.3617 0.3914 0.3914
0.3662 0.3662 0.2798 0.2798 0.2398 0.2398 0.2179 0.2179 0.1884 0.1884
0.1562 0.1283 0.1283 0.0871 0.0871 0.1270 0.1229 0.0713 0.0493 0.0493
0.0328 0.0176 0.0120 0.0120 0.0071 0.0077 0.0077 0.0053 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353551.52804326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3107.58862016
PAW double counting = 49896170.63549703-49911358.54703942
entropy T*S EENTRO = 0.00088000
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 : 3056
total energy-change (2. order) : 0.3164147E+08 (-0.1434244E+06)
number of electron 819.8342472 magnetization
augmentation part 392.8007752 magnetization
Broyden mixing:
rms(total) = 0.24306E+04 rms(broyden)= 0.24306E+04
rms(prec ) = 0.24310E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2808
1.3544 1.3544 1.2724 1.0814 0.6043 0.6043 0.3593 0.3593 0.3927 0.3927
0.3707 0.3707 0.2791 0.2791 0.2395 0.2395 0.2174 0.2174 0.1884 0.1884
0.1568 0.1308 0.1308 0.0952 0.0952 0.1280 0.1216 0.0685 0.0454 0.0454
0.0258 0.0258 0.0168 0.0168 0.0080 0.0080 0.0093 0.0093 0.0105 0.0004
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353500.67622722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3058.41474404
PAW double counting = 49463588.03518715-49478655.34621430
entropy T*S EENTRO = 0.01185798
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.3265993E+09 (-0.3888586E+08)
number of electron 798.3497759 magnetization
augmentation part 393.9821369 magnetization
Broyden mixing:
rms(total) = 0.50052E+04 rms(broyden)= 0.50052E+04
rms(prec ) = 0.50055E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2784
1.3833 1.3833 1.2777 1.0830 0.6081 0.6081 0.3951 0.3951 0.3552 0.3552
0.3580 0.3580 0.2791 0.2791 0.2511 0.2511 0.2126 0.2126 0.1883 0.1883
0.1421 0.1421 0.1070 0.1070 0.1559 0.1277 0.1216 0.0484 0.0812 0.0386
0.0386 0.0289 0.0289 0.0292 0.0220 0.0122 0.0122 0.0086 0.0085 0.0085
0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353081.75486716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2964.73302564
PAW double counting = 48899133.51010045-48914370.03432767
entropy T*S EENTRO = 0.01308611
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 : 2896
total energy-change (2. order) :-0.2713495E+09 (-0.7243085E+05)
number of electron 774.4784387 magnetization
augmentation part 407.0615484 magnetization
Broyden mixing:
rms(total) = 0.63005E+04 rms(broyden)= 0.63005E+04
rms(prec ) = 0.63007E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2735
1.4680 1.4680 1.1108 1.1108 0.6109 0.6109 0.4018 0.4018 0.3504 0.3504
0.3556 0.3556 0.2776 0.2776 0.2555 0.2555 0.2119 0.2119 0.1860 0.1860
0.1134 0.1134 0.1429 0.1429 0.1585 0.0719 0.1242 0.1242 0.0818 0.0427
0.0278 0.0278 0.0281 0.0281 0.0221 0.0117 0.0117 0.0097 0.0097 0.0067
0.0035 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353272.42492294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.99342330
PAW double counting = 48848476.29221231-48863630.14401464
entropy T*S EENTRO = -0.02449638
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 : 2960
total energy-change (2. order) : 0.1770555E+08 (-0.2430444E+09)
number of electron 749.2975634 magnetization
augmentation part 404.6921413 magnetization
Broyden mixing:
rms(total) = 0.61840E+04 rms(broyden)= 0.61840E+04
rms(prec ) = 0.61842E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
1.5527 1.5527 1.1027 1.1027 0.6124 0.6124 0.3994 0.3994 0.3580 0.3580
0.3521 0.3521 0.2766 0.2766 0.2542 0.2542 0.2133 0.2133 0.1844 0.1844
0.1474 0.1474 0.1120 0.1120 0.0747 0.1557 0.1252 0.1252 0.0852 0.0282
0.0282 0.0446 0.0320 0.0320 0.0102 0.0111 0.0111 0.0241 0.0168 0.0100
0.0100 0.0106 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353260.95692675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2980.89356877
PAW double counting = 48673051.43287701-48688233.04963858
entropy T*S EENTRO = 0.00604877
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 : 2944
total energy-change (2. order) :-0.2488891E+09 (-0.1279959E+05)
number of electron 714.3778266 magnetization
augmentation part 391.6816559 magnetization
Broyden mixing:
rms(total) = 0.52058E+04 rms(broyden)= 0.52058E+04
rms(prec ) = 0.52062E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.4327 1.4327 1.2500 0.8616 0.4608 0.4500 0.4500 0.3558 0.3558 0.3639
0.3639 0.2419 0.2419 0.2260 0.1869 0.1869 0.1685 0.1685 0.1728 0.1280
0.0622 0.0966 0.0686 0.0686 0.0693 0.0481 0.0481 0.0210 0.0210 0.0309
0.0309 0.0242 0.0175 0.0139 0.0139 0.0080 0.0039 0.0039 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353469.32504790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2947.04614453
PAW double counting = 49091142.98359948-49106376.65424575
entropy T*S EENTRO = -0.03681837
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.3816612E+09 (-0.2943275E+09)
number of electron 648.9906247 magnetization
augmentation part 318.7403448 magnetization
Broyden mixing:
rms(total) = 0.53734E+04 rms(broyden)= 0.53734E+04
rms(prec ) = 0.53738E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2513
1.4531 1.4531 1.2386 0.8615 0.4700 0.4439 0.4439 0.3567 0.3567 0.3628
0.3628 0.2431 0.2431 0.2261 0.1714 0.1714 0.1863 0.1863 0.1740 0.0783
0.0783 0.0637 0.1281 0.0743 0.0743 0.0939 0.0807 0.0369 0.0369 0.0252
0.0252 0.0142 0.0242 0.0091 0.0091 0.0188 0.0107 0.0107 0.0050 0.0000
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354905.89597199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2932.81949896
PAW double counting = 49074963.92604484-49090056.78588230
entropy T*S EENTRO = -0.02083600
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.4160982E+09 (-0.1473798E+10)
number of electron 663.2419929 magnetization
augmentation part 296.7205460 magnetization
Broyden mixing:
rms(total) = 0.60151E+04 rms(broyden)= 0.60151E+04
rms(prec ) = 0.60155E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2475
1.4471 1.4471 1.2397 0.8637 0.4713 0.4447 0.4447 0.3537 0.3537 0.3679
0.3679 0.2477 0.2477 0.2290 0.1712 0.1712 0.1823 0.1823 0.1728 0.1028
0.1028 0.0785 0.1271 0.1066 0.1066 0.0597 0.0597 0.0390 0.0390 0.0282
0.0255 0.0255 0.0230 0.0149 0.0138 0.0098 0.0098 0.0056 0.0056 0.0046
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354915.07116301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2873.60148709
PAW double counting = 49143152.05139535-49158299.64265712
entropy T*S EENTRO = -0.00369920
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 : 3024
total energy-change (2. order) : 0.3158135E+09 (-0.1147794E+07)
number of electron 684.4844924 magnetization
augmentation part 281.4932941 magnetization
Broyden mixing:
rms(total) = 0.62886E+04 rms(broyden)= 0.62886E+04
rms(prec ) = 0.62890E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2410
1.4637 1.4637 1.1983 0.8395 0.4823 0.4364 0.4364 0.3545 0.3545 0.3642
0.3642 0.2447 0.2447 0.2250 0.1739 0.1739 0.1820 0.1820 0.1747 0.0950
0.0950 0.0731 0.1268 0.1021 0.1021 0.0665 0.0665 0.0454 0.0454 0.0317
0.0176 0.0259 0.0259 0.0232 0.0066 0.0066 0.0157 0.0100 0.0090 0.0090
0.0046 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354870.20065382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2887.02542245
PAW double counting = 49092701.27024180-49107793.30560431
entropy T*S EENTRO = 0.00586747
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.1193176E+09 (-0.1656972E+08)
number of electron 657.0802640 magnetization
augmentation part 269.7635856 magnetization
Broyden mixing:
rms(total) = 0.59838E+04 rms(broyden)= 0.59838E+04
rms(prec ) = 0.59841E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2378
1.4638 1.4638 1.1950 0.8381 0.4994 0.4335 0.4335 0.3544 0.3544 0.3657
0.3657 0.2428 0.2428 0.2253 0.1714 0.1714 0.1810 0.1810 0.1776 0.1017
0.1017 0.1251 0.1251 0.1259 0.0729 0.0517 0.0517 0.0606 0.0606 0.0397
0.0397 0.0253 0.0253 0.0135 0.0220 0.0153 0.0153 0.0117 0.0042 0.0042
0.0003 0.0006 0.0049 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354696.48544288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2906.97767738
PAW double counting = 48925511.38237393-48940520.20580588
entropy T*S EENTRO = -0.02870868
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6651670E+09 (-0.1313312E+07)
number of electron 684.8733793 magnetization
augmentation part 296.7095376 magnetization
Broyden mixing:
rms(total) = 0.57261E+04 rms(broyden)= 0.57261E+04
rms(prec ) = 0.57264E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2113
1.3347 1.2485 0.8414 0.6385 0.6385 0.3951 0.3951 0.2462 0.2462 0.2492
0.2129 0.2129 0.1163 0.1163 0.1877 0.1877 0.1693 0.1693 0.0762 0.0762
0.1195 0.0835 0.0835 0.0880 0.0490 0.0479 0.0479 0.0227 0.0227 0.0248
0.0248 0.0213 0.0165 0.0165 0.0059 0.0086 0.0086 0.0024 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354209.99032221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2872.49207386
PAW double counting = 48781776.37471835-48796685.15904971
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.4844160E+10 (-0.5220260E+10)
number of electron 705.9436996 magnetization
augmentation part 349.9455419 magnetization
Broyden mixing:
rms(total) = 0.76688E+04 rms(broyden)= 0.76688E+04
rms(prec ) = 0.76692E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2046
1.3499 1.2152 0.7936 0.6330 0.6330 0.3998 0.3998 0.2519 0.2519 0.2428
0.2114 0.2114 0.1917 0.1917 0.1654 0.1654 0.1208 0.1208 0.1171 0.0920
0.0920 0.0739 0.0739 0.0916 0.0388 0.0365 0.0365 0.0380 0.0240 0.0240
0.0207 0.0207 0.0092 0.0138 0.0138 0.0060 0.0060 0.0059 0.0031 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354908.78792561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2887.58387652
PAW double counting = 49667515.58853938-49682414.94525699
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) : 0.5177863E+10 (-0.1721218E+06)
number of electron 697.0884067 magnetization
augmentation part 319.8622004 magnetization
Broyden mixing:
rms(total) = 0.69655E+04 rms(broyden)= 0.69655E+04
rms(prec ) = 0.69658E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2016
1.3510 1.2113 0.7801 0.6378 0.6378 0.3993 0.3993 0.2514 0.2514 0.2408
0.2161 0.2161 0.2094 0.1848 0.1583 0.1583 0.1221 0.1221 0.1188 0.0937
0.0860 0.0860 0.0695 0.0695 0.0579 0.0579 0.0493 0.0493 0.0306 0.0246
0.0246 0.0190 0.0200 0.0200 0.0142 0.0094 0.0094 0.0050 0.0050 0.0020
0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354472.82805904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2915.69891275
PAW double counting = 50085820.54602677-50100656.09523233
entropy T*S EENTRO = 0.02535660
eigenvalues EBANDS = -46319218.04935692
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46299828.33389530 eV
energy without entropy =-46299828.35925190 energy(sigma->0) =-46299828.34234750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.3663321E+08 (-0.1511751E+07)
number of electron 678.6107910 magnetization
augmentation part 307.7448611 magnetization
Broyden mixing:
rms(total) = 0.69773E+04 rms(broyden)= 0.69773E+04
rms(prec ) = 0.69777E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1990
1.3542 1.2157 0.7738 0.6370 0.6370 0.4001 0.4001 0.2450 0.2450 0.2251
0.2251 0.2442 0.2188 0.1809 0.1585 0.1585 0.1258 0.1258 0.1187 0.0935
0.0882 0.0882 0.0682 0.0682 0.0623 0.0623 0.0499 0.0499 0.0435 0.0435
0.0318 0.0207 0.0207 0.0204 0.0114 0.0109 0.0109 0.0064 0.0066 0.0066
0.0017 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354503.17727926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2906.22850231
PAW double counting = 50151746.46762422-50166584.79757214
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -9685961.30719724
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9666614.21166734 eV
energy without entropy = -9666614.21746525 energy(sigma->0) = -9666614.21359998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.4671049E+08 (-0.4565723E+08)
number of electron 883.1638993 magnetization
augmentation part 256.0317629 magnetization
Broyden mixing:
rms(total) = 0.14640E+05 rms(broyden)= 0.14640E+05
rms(prec ) = 0.14640E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1944
1.3538 1.2143 0.7796 0.6302 0.6302 0.3993 0.3993 0.2456 0.2456 0.2268
0.2268 0.2375 0.2282 0.1782 0.1582 0.1582 0.1247 0.1247 0.1168 0.0921
0.0867 0.0867 0.0625 0.0625 0.0637 0.0637 0.0553 0.0553 0.0449 0.0449
0.0326 0.0207 0.0207 0.0205 0.0088 0.0132 0.0132 0.0066 0.0066 0.0075
0.0075 0.0006 0.0006 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -354577.71213974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2893.24886415
PAW double counting = 50337759.90115076-50352598.02008666
entropy T*S EENTRO = 0.00613746
eigenvalues EBANDS = -56396360.21417709
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56377100.42179427 eV
energy without entropy =-56377100.42793173 energy(sigma->0) =-56377100.42384008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5126404E+08 (-0.9762593E+06)
number of electron 796.9142745 magnetization
augmentation part 384.5344011 magnetization
Broyden mixing:
rms(total) = 0.82128E+04 rms(broyden)= 0.82128E+04
rms(prec ) = 0.82129E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1634
1.0778 0.8088 0.6697 0.5824 0.3741 0.3741 0.2398 0.2398 0.2447 0.2447
0.1925 0.1925 0.1395 0.1395 0.1175 0.1175 0.0897 0.0897 0.0561 0.0561
0.0681 0.0681 0.0478 0.0478 0.0302 0.0411 0.0411 0.0190 0.0190 0.0228
0.0228 0.0231 0.0088 0.0088 0.0121 0.0034 0.0049 0.0026 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -357412.79832846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3153.56958673
PAW double counting = 52652279.20427790-52666866.02757185
entropy T*S EENTRO = 0.01526247
eigenvalues EBANDS = -5129999.21972692
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5113062.88804327 eV
energy without entropy = -5113062.90330574 energy(sigma->0) = -5113062.89313076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.2261449E+09 (-0.1205556E+08)
number of electron 755.6041432 magnetization
augmentation part 371.7030463 magnetization
Broyden mixing:
rms(total) = 0.61885E+03 rms(broyden)= 0.61873E+03
rms(prec ) = 0.62082E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1683
1.0820 0.8066 0.6533 0.6074 0.3806 0.3806 0.2504 0.2504 0.1697 0.2406
0.2406 0.1999 0.1999 0.1307 0.1307 0.1376 0.1376 0.0938 0.0938 0.1059
0.1059 0.0713 0.0713 0.0594 0.0444 0.0444 0.0305 0.0305 0.0269 0.0269
0.0181 0.0181 0.0202 0.0146 0.0058 0.0058 0.0052 0.0052 0.0041 0.0004
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352488.37989141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2920.96979267
PAW double counting = 52284901.75641042-52299772.81598464
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( 107) ---------------------------------------
eigenvalue-minimisations : 3796
total energy-change (2. order) : 0.2231372E+09 (-0.1392681E+06)
number of electron 846.0730686 magnetization
augmentation part 468.9589697 magnetization
Broyden mixing:
rms(total) = 0.76602E+03 rms(broyden)= 0.76602E+03
rms(prec ) = 0.76704E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1647
1.0820 0.8068 0.6532 0.6076 0.3806 0.3806 0.2510 0.2510 0.2401 0.2401
0.1510 0.1995 0.1995 0.1310 0.1310 0.1377 0.1377 0.0962 0.0962 0.1075
0.1075 0.0675 0.0675 0.0532 0.0532 0.0510 0.0329 0.0329 0.0289 0.0289
0.0192 0.0221 0.0175 0.0175 0.0131 0.0048 0.0075 0.0075 0.0025 0.0025
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353691.24151118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2826.57214242
PAW double counting = 54451913.87960880-54467549.94678465
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -8140039.13398128
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8120757.49627114 eV
energy without entropy = -8120757.50206904 energy(sigma->0) = -8120757.49820377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.6122524E+07 (-0.1120076E+06)
number of electron 883.8424747 magnetization
augmentation part 609.7248580 magnetization
Broyden mixing:
rms(total) = 0.13040E+04 rms(broyden)= 0.13040E+04
rms(prec ) = 0.13046E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1683
1.0804 0.8119 0.6520 0.6122 0.3796 0.3796 0.2615 0.2615 0.2390 0.2390
0.2271 0.2271 0.2086 0.2086 0.1506 0.1282 0.1282 0.1269 0.1079 0.1079
0.0865 0.0865 0.0662 0.0662 0.0588 0.0588 0.0447 0.0447 0.0321 0.0256
0.0256 0.0197 0.0197 0.0117 0.0144 0.0144 0.0054 0.0054 0.0048 0.0048
0.0025 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353680.29935220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2904.95734037
PAW double counting = 54462766.99374840-54477671.63409874
entropy T*S EENTRO = -0.05632844
eigenvalues EBANDS = -2018335.74327501
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1998233.41350875 eV
energy without entropy = -1998233.35718032 energy(sigma->0) = -1998233.39473261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.8769026E+08 (-0.2003813E+06)
number of electron 805.9676305 magnetization
augmentation part 524.4288483 magnetization
Broyden mixing:
rms(total) = 0.34746E+04 rms(broyden)= 0.34746E+04
rms(prec ) = 0.34749E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1651
1.0803 0.8122 0.6529 0.6155 0.3777 0.3777 0.2684 0.2684 0.2406 0.2406
0.2284 0.2284 0.2072 0.2072 0.1513 0.1292 0.1292 0.1262 0.1103 0.1103
0.0860 0.0860 0.0670 0.0670 0.0582 0.0582 0.0442 0.0442 0.0323 0.0256
0.0256 0.0198 0.0198 0.0146 0.0146 0.0118 0.0047 0.0047 0.0053 0.0042
0.0042 0.0026 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351565.75744938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2922.24710264
PAW double counting = 54825831.62792196-54841249.22473755
entropy T*S EENTRO = 0.02483448
eigenvalues EBANDS = -89710212.90302922
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89688491.61690022 eV
energy without entropy =-89688491.64173470 energy(sigma->0) =-89688491.62517838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) :-0.1547207E+09 (-0.3287803E+05)
number of electron 695.6331864 magnetization
augmentation part 479.0484416 magnetization
Broyden mixing:
rms(total) = 0.47062E+03 rms(broyden)= 0.47061E+03
rms(prec ) = 0.47328E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1474
1.0131 0.8016 0.6199 0.4217 0.4217 0.3305 0.2411 0.1997 0.1997 0.2049
0.2049 0.1212 0.1212 0.1334 0.1222 0.1047 0.0674 0.0674 0.0621 0.0621
0.0540 0.0540 0.0414 0.0355 0.0355 0.0282 0.0282 0.0167 0.0155 0.0155
0.0104 0.0082 0.0112 0.0061 0.0061 0.0055 0.0025 0.0013 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351506.89844486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2851.82735235
PAW double counting = 54846266.02698859-54861608.23151828
entropy T*S EENTRO = -0.05480594
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 4508
total energy-change (2. order) : 0.2423852E+09 (-0.1196143E+06)
number of electron 887.3140329 magnetization
augmentation part 582.0273150 magnetization
Broyden mixing:
rms(total) = 0.74996E+04 rms(broyden)= 0.74996E+04
rms(prec ) = 0.74997E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1462
1.0137 0.8024 0.6193 0.4302 0.4302 0.3295 0.2332 0.2148 0.2148 0.2083
0.2083 0.1270 0.1270 0.1231 0.1179 0.1179 0.0738 0.0738 0.0617 0.0617
0.0523 0.0523 0.0434 0.0343 0.0343 0.0313 0.0313 0.0178 0.0210 0.0210
0.0109 0.0134 0.0134 0.0125 0.0057 0.0038 0.0038 0.0024 0.0001 0.0003
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -347046.46557897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2711.38808672
PAW double counting = 55332004.44605903-55348781.55575631
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -2048654.55512631
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2023984.36806108 eV
energy without entropy = -2023984.37385898 energy(sigma->0) = -2023984.36999371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.2045634E+07 (-0.2876789E+07)
number of electron 1123.9780716 magnetization
augmentation part 451.4931605 magnetization
Broyden mixing:
rms(total) = 0.22174E+04 rms(broyden)= 0.22174E+04
rms(prec ) = 0.22177E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1432
1.0136 0.8024 0.6193 0.4314 0.4314 0.3295 0.2332 0.2144 0.2144 0.2081
0.2081 0.1292 0.1292 0.1235 0.1173 0.1173 0.0744 0.0744 0.0617 0.0617
0.0520 0.0520 0.0436 0.0326 0.0326 0.0327 0.0327 0.0186 0.0240 0.0108
0.0153 0.0153 0.0150 0.0102 0.0102 0.0085 0.0085 0.0027 0.0012 0.0001
0.0003 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -340758.50511009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2813.84104767
PAW double counting = 55670945.77478643-55685945.28883862
entropy T*S EENTRO = 0.02296712
eigenvalues EBANDS = -4102456.97771555
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4069618.76440619 eV
energy without entropy = -4069618.78737331 energy(sigma->0) = -4069618.77206189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1995141E+08 (-0.2498545E+07)
number of electron 1081.2268309 magnetization
augmentation part 537.4549837 magnetization
Broyden mixing:
rms(total) = 0.30924E+04 rms(broyden)= 0.30923E+04
rms(prec ) = 0.30928E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1400
1.0135 0.8020 0.6194 0.4313 0.4313 0.3295 0.2333 0.2138 0.2138 0.2082
0.2082 0.1297 0.1297 0.1232 0.1176 0.1176 0.0743 0.0743 0.0617 0.0617
0.0520 0.0520 0.0437 0.0328 0.0328 0.0326 0.0326 0.0188 0.0240 0.0108
0.0149 0.0149 0.0142 0.0087 0.0087 0.0102 0.0102 0.0050 0.0020 0.0020
0.0013 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -340940.60495332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3140.34987960
PAW double counting = 53523790.48894971-53538429.97883363
entropy T*S EENTRO = 0.00651976
eigenvalues EBANDS = -24054375.56777570
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24021032.93775672 eV
energy without entropy =-24021032.94427649 energy(sigma->0) =-24021032.93992998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.2475753E+09 (-0.2560852E+09)
number of electron 979.7458528 magnetization
augmentation part 480.9700335 magnetization
Broyden mixing:
rms(total) = 0.59126E+04 rms(broyden)= 0.59126E+04
rms(prec ) = 0.59130E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1396
1.0134 0.7953 0.6241 0.4546 0.4546 0.3291 0.2068 0.2068 0.2339 0.2103
0.2103 0.1130 0.1130 0.1244 0.1244 0.1223 0.0759 0.0759 0.0781 0.0781
0.0619 0.0619 0.0450 0.0479 0.0479 0.0322 0.0322 0.0226 0.0226 0.0131
0.0119 0.0201 0.0143 0.0143 0.0139 0.0149 0.0051 0.0051 0.0066 0.0025
0.0013 0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -341042.61820518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.14463554
PAW double counting = 55698326.58422598-55712879.57770888
entropy T*S EENTRO = 0.00579867
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1588514E+10 (-0.1735049E+10)
number of electron 1084.9819388 magnetization
augmentation part 359.5003384 magnetization
Broyden mixing:
rms(total) = 0.29732E+04 rms(broyden)= 0.29732E+04
rms(prec ) = 0.29736E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1152
1.0500 0.6191 0.4465 0.4465 0.2406 0.2406 0.1738 0.1738 0.1416 0.1303
0.1303 0.0923 0.0728 0.0728 0.0684 0.0684 0.0515 0.0515 0.0412 0.0518
0.0294 0.0294 0.0250 0.0250 0.0222 0.0183 0.0183 0.0103 0.0090 0.0090
0.0147 0.0101 0.0101 0.0042 0.0042 0.0033 0.0013 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -344210.26412949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3157.64517650
PAW double counting = 56072969.22070298-56088650.89213436
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( 116) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.1673799E+10 (-0.1873951E+07)
number of electron 963.1350695 magnetization
augmentation part 716.7405985 magnetization
Broyden mixing:
rms(total) = 0.32730E+03 rms(broyden)= 0.32701E+03
rms(prec ) = 0.33046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1303
1.0591 0.6267 0.5942 0.5942 0.2658 0.2658 0.2490 0.2490 0.1855 0.1855
0.1398 0.1033 0.1033 0.0754 0.0754 0.0679 0.0679 0.0508 0.0508 0.0423
0.0461 0.0304 0.0304 0.0253 0.0253 0.0222 0.0119 0.0119 0.0170 0.0170
0.0147 0.0112 0.0112 0.0044 0.0044 0.0044 0.0031 0.0013 0.0003 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -337272.63714434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.39440997
PAW double counting = 54950178.85384945-54965680.25092469
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 : 3816
total energy-change (2. order) : 0.1853649E+09 (-0.6114249E+05)
number of electron 901.6122448 magnetization
augmentation part 612.2862851 magnetization
Broyden mixing:
rms(total) = 0.26088E+03 rms(broyden)= 0.26086E+03
rms(prec ) = 0.26228E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1482
1.0648 0.7950 0.7950 0.6316 0.3691 0.3691 0.2451 0.2451 0.2264 0.1927
0.1927 0.1348 0.1225 0.1190 0.0746 0.0746 0.0684 0.0684 0.0513 0.0513
0.0422 0.0462 0.0300 0.0300 0.0250 0.0250 0.0222 0.0114 0.0114 0.0166
0.0166 0.0146 0.0114 0.0114 0.0044 0.0044 0.0044 0.0031 0.0013 0.0003
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -345738.49542646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3113.52819910
PAW double counting = 54678495.42288715-54699069.22048413
entropy T*S EENTRO = -0.02497023
eigenvalues EBANDS = -968206.82675604
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -945623.24809375 eV
energy without entropy = -945623.22312352 energy(sigma->0) = -945623.23977034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.9535820E+06 (-0.7661978E+05)
number of electron 920.1361078 magnetization
augmentation part 415.3042506 magnetization
Broyden mixing:
rms(total) = 0.25499E+03 rms(broyden)= 0.25494E+03
rms(prec ) = 0.25701E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1501
1.0656 0.8418 0.8418 0.6273 0.3826 0.3826 0.2349 0.2349 0.2024 0.2024
0.1963 0.1963 0.1402 0.1038 0.0702 0.0702 0.0730 0.0730 0.0787 0.0509
0.0509 0.0437 0.0464 0.0270 0.0270 0.0257 0.0244 0.0244 0.0194 0.0194
0.0130 0.0113 0.0148 0.0100 0.0100 0.0044 0.0044 0.0044 0.0031 0.0013
0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353020.70422058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3141.04401856
PAW double counting = 54026553.94935467-54050527.49870039
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1911134.37486015
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1899205.21015313 eV
energy without entropy = -1899205.21595104 energy(sigma->0) = -1899205.21208576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.2198343E+07 (-0.2974740E+06)
number of electron 920.7737150 magnetization
augmentation part 296.2590600 magnetization
Broyden mixing:
rms(total) = 0.53376E+03 rms(broyden)= 0.53374E+03
rms(prec ) = 0.53448E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1468
1.0659 0.8424 0.8424 0.6272 0.3825 0.3825 0.2352 0.2352 0.2015 0.2015
0.1964 0.1964 0.1402 0.1048 0.0701 0.0701 0.0729 0.0729 0.0500 0.0500
0.0428 0.0578 0.0479 0.0397 0.0252 0.0252 0.0244 0.0244 0.0209 0.0209
0.0108 0.0108 0.0148 0.0110 0.0091 0.0091 0.0073 0.0073 0.0042 0.0031
0.0013 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353013.61459466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3153.40945188
PAW double counting = 54040197.95261761-54063713.74533781
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -4109954.85102121
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4097548.47462936 eV
energy without entropy = -4097548.48042734 energy(sigma->0) = -4097548.47656202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.7895756E+09 (-0.7627854E+09)
number of electron 822.4376516 magnetization
augmentation part 238.5651394 magnetization
Broyden mixing:
rms(total) = 0.38789E+03 rms(broyden)= 0.38787E+03
rms(prec ) = 0.38975E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1124
0.7788 0.7788 0.3992 0.3992 0.2460 0.2272 0.2272 0.1755 0.1755 0.1552
0.1552 0.0844 0.0844 0.0602 0.0602 0.0478 0.0478 0.0398 0.0513 0.0513
0.0235 0.0372 0.0372 0.0221 0.0175 0.0175 0.0097 0.0153 0.0153 0.0169
0.0138 0.0065 0.0065 0.0043 0.0033 0.0018 0.0013 0.0005 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -352892.18234626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3138.91379011
PAW double counting = 54044601.49738457-54067995.60412213
entropy T*S EENTRO = 0.01157772
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.7828953E+09 (-0.1426670E+06)
number of electron 911.4373758 magnetization
augmentation part 317.7672113 magnetization
Broyden mixing:
rms(total) = 0.29841E+03 rms(broyden)= 0.29837E+03
rms(prec ) = 0.30035E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1231
0.8561 0.8561 0.4156 0.4156 0.2620 0.2620 0.2506 0.2203 0.2203 0.1739
0.1739 0.1492 0.0780 0.0780 0.0650 0.0650 0.0560 0.0560 0.0534 0.0534
0.0443 0.0246 0.0323 0.0323 0.0187 0.0187 0.0223 0.0149 0.0149 0.0153
0.0137 0.0098 0.0062 0.0062 0.0043 0.0033 0.0018 0.0013 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351375.50879740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2940.57214957
PAW double counting = 54349182.13910037-54370965.05802191
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -10793438.57086233
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10777874.05217694 eV
energy without entropy =-10777874.05797485 energy(sigma->0) =-10777874.05410958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.1706750E+07 (-0.7431430E+06)
number of electron 891.3699742 magnetization
augmentation part 290.8977068 magnetization
Broyden mixing:
rms(total) = 0.39602E+04 rms(broyden)= 0.39602E+04
rms(prec ) = 0.39604E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1201
0.8562 0.8562 0.4156 0.4156 0.2620 0.2620 0.2505 0.2203 0.2203 0.1739
0.1739 0.1492 0.0780 0.0780 0.0650 0.0650 0.0560 0.0560 0.0533 0.0533
0.0442 0.0246 0.0322 0.0322 0.0188 0.0188 0.0223 0.0149 0.0149 0.0154
0.0137 0.0098 0.0061 0.0061 0.0043 0.0034 0.0014 0.0014 0.0013 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -348972.08191277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3002.87572121
PAW double counting = 54944907.51223636-54966046.68618330
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -9089798.54584227
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9071124.55172601 eV
energy without entropy = -9071124.55752392 energy(sigma->0) = -9071124.55365865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.4866524E+09 (-0.3065626E+07)
number of electron 870.5327210 magnetization
augmentation part 285.2731908 magnetization
Broyden mixing:
rms(total) = 0.34172E+04 rms(broyden)= 0.34172E+04
rms(prec ) = 0.34177E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1181
0.8366 0.8366 0.4163 0.4163 0.2647 0.2647 0.2501 0.2294 0.2294 0.1730
0.1730 0.1390 0.0777 0.0777 0.0752 0.0752 0.0503 0.0585 0.0585 0.0457
0.0457 0.0522 0.0216 0.0303 0.0303 0.0272 0.0179 0.0179 0.0095 0.0154
0.0139 0.0111 0.0111 0.0055 0.0055 0.0050 0.0043 0.0034 0.0013 0.0001
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -348982.94854246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3014.25223884
PAW double counting = 54945488.25183622-54966115.66163421
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) : 0.5922106E+08 (-0.1253027E+06)
number of electron 782.8129525 magnetization
augmentation part 272.0716840 magnetization
Broyden mixing:
rms(total) = 0.53491E+03 rms(broyden)= 0.53489E+03
rms(prec ) = 0.53898E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1233
0.8769 0.8769 0.4164 0.4164 0.2658 0.2658 0.2509 0.2267 0.2267 0.2020
0.2020 0.1623 0.1623 0.1097 0.0873 0.0873 0.0548 0.0579 0.0579 0.0460
0.0460 0.0549 0.0410 0.0218 0.0264 0.0248 0.0248 0.0212 0.0212 0.0097
0.0136 0.0136 0.0161 0.0141 0.0079 0.0043 0.0034 0.0027 0.0027 0.0013
0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -347718.41187731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2950.58834507
PAW double counting = 54879051.53716439-54899259.95261300
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2948
total energy-change (2. order) : 0.4335588E+09 (-0.8983360E+05)
number of electron 822.1517121 magnetization
augmentation part 327.1298804 magnetization
Broyden mixing:
rms(total) = 0.31072E+03 rms(broyden)= 0.31071E+03
rms(prec ) = 0.31422E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1173
0.4852 0.4852 0.4290 0.4290 0.4168 0.4168 0.3066 0.2645 0.2645 0.1793
0.1637 0.1637 0.0776 0.0776 0.0565 0.0565 0.0511 0.0511 0.0384 0.0384
0.0284 0.0284 0.0430 0.0214 0.0214 0.0089 0.0174 0.0154 0.0143 0.0096
0.0096 0.0091 0.0039 0.0039 0.0045 0.0013 0.0007 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -344759.97683104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2819.95826970
PAW double counting = 55615568.70045877-55635391.76166412
entropy T*S EENTRO = -0.00125516
eigenvalues EBANDS = -2967702.21612756
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2943682.92869256 eV
energy without entropy = -2943682.92743740 energy(sigma->0) = -2943682.92827417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.3571518E+07 (-0.1135895E+07)
number of electron 871.7213630 magnetization
augmentation part 315.8625727 magnetization
Broyden mixing:
rms(total) = 0.62604E+04 rms(broyden)= 0.62604E+04
rms(prec ) = 0.62605E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1158
0.5123 0.5123 0.4729 0.4729 0.3358 0.3358 0.3038 0.3038 0.2761 0.1632
0.1632 0.1729 0.0756 0.0756 0.0550 0.0550 0.0409 0.0409 0.0517 0.0517
0.0446 0.0384 0.0384 0.0240 0.0240 0.0147 0.0141 0.0141 0.0144 0.0085
0.0098 0.0098 0.0080 0.0037 0.0037 0.0044 0.0013 0.0014 0.0003 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339167.74939318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2869.60091199
PAW double counting = 55262635.43233899-55280335.20064856
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -6546985.28758427
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6515200.83012026 eV
energy without entropy = -6515200.83591817 energy(sigma->0) = -6515200.83205290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.5548653E+07 (-0.2666235E+05)
number of electron 896.7906277 magnetization
augmentation part 455.6668017 magnetization
Broyden mixing:
rms(total) = 0.39507E+03 rms(broyden)= 0.39506E+03
rms(prec ) = 0.39621E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1201
0.5537 0.5537 0.4771 0.4771 0.3659 0.3659 0.3175 0.3175 0.2244 0.1487
0.1487 0.1463 0.1463 0.1118 0.1118 0.0558 0.0558 0.0455 0.0558 0.0558
0.0505 0.0415 0.0415 0.0354 0.0149 0.0149 0.0181 0.0181 0.0102 0.0141
0.0141 0.0083 0.0083 0.0044 0.0044 0.0031 0.0031 0.0020 0.0013 0.0002
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339655.55339192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2951.66791694
PAW double counting = 55445172.45707773-55463948.25453164
entropy T*S EENTRO = 0.01650716
eigenvalues EBANDS = -996850.57870085
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -966547.87666572 eV
energy without entropy = -966547.89317288 energy(sigma->0) = -966547.88216810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.2106005E+08 (-0.3185600E+07)
number of electron 964.4874529 magnetization
augmentation part 265.7390258 magnetization
Broyden mixing:
rms(total) = 0.91340E+03 rms(broyden)= 0.91339E+03
rms(prec ) = 0.91466E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1199
0.5520 0.5520 0.4770 0.4770 0.3935 0.3935 0.3325 0.3325 0.2168 0.1564
0.1564 0.1345 0.1345 0.0919 0.0919 0.0770 0.0771 0.0558 0.0558 0.0496
0.0496 0.0415 0.0415 0.0312 0.0312 0.0224 0.0224 0.0182 0.0182 0.0094
0.0142 0.0142 0.0083 0.0083 0.0047 0.0022 0.0022 0.0030 0.0030 0.0013
0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339502.86331550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2973.70274992
PAW double counting = 55836400.60039116-55857097.55100918
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22055154.27277065
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22026598.01549740 eV
energy without entropy =-22026598.01549740 energy(sigma->0) =-22026598.01549740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.2150193E+08 (-0.8630687E+05)
number of electron 915.8627917 magnetization
augmentation part 563.2021514 magnetization
Broyden mixing:
rms(total) = 0.35061E+03 rms(broyden)= 0.35059E+03
rms(prec ) = 0.35251E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1349
0.6713 0.6713 0.5475 0.5475 0.4408 0.4408 0.3010 0.3010 0.2644 0.2279
0.2279 0.1879 0.1682 0.1682 0.0896 0.0896 0.0543 0.0543 0.0482 0.0554
0.0498 0.0498 0.0384 0.0384 0.0338 0.0264 0.0264 0.0086 0.0160 0.0141
0.0141 0.0113 0.0113 0.0079 0.0079 0.0081 0.0043 0.0043 0.0046 0.0023
0.0013 0.0002 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339255.10027341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3073.31344366
PAW double counting = 55906489.52514176-55925901.46521998
entropy T*S EENTRO = 0.01384446
eigenvalues EBANDS = -554856.02744003
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524667.37204668 eV
energy without entropy = -524667.38589115 energy(sigma->0) = -524667.37666150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.2844421E+07 (-0.1566987E+05)
number of electron 742.1733196 magnetization
augmentation part 435.0973979 magnetization
Broyden mixing:
rms(total) = 0.32182E+03 rms(broyden)= 0.32181E+03
rms(prec ) = 0.32414E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1647
1.2687 0.7142 0.7142 0.3861 0.3861 0.4115 0.3916 0.3916 0.2295 0.2295
0.1875 0.1875 0.1958 0.1788 0.1788 0.0931 0.0931 0.0454 0.0336 0.0336
0.0471 0.0454 0.0266 0.0190 0.0190 0.0083 0.0070 0.0070 0.0138 0.0097
0.0097 0.0091 0.0091 0.0044 0.0018 0.0013 0.0005 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -345608.93106793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3099.88530746
PAW double counting = 55701331.18179481-55722743.45094587
entropy T*S EENTRO = 0.02892497
eigenvalues EBANDS = -3390949.19408647
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3369088.11161617 eV
energy without entropy = -3369088.14054114 energy(sigma->0) = -3369088.12125782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 4960
total energy-change (2. order) : 0.9249953E+06 (-0.1056827E+06)
number of electron 889.9365558 magnetization
augmentation part 510.9529003 magnetization
Broyden mixing:
rms(total) = 0.32904E+03 rms(broyden)= 0.32902E+03
rms(prec ) = 0.33682E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1661
1.2134 0.6746 0.6196 0.6196 0.3805 0.3382 0.3382 0.2920 0.2920 0.3142
0.3142 0.1926 0.1926 0.1856 0.1617 0.1617 0.0774 0.0774 0.0609 0.0455
0.0438 0.0316 0.0316 0.0263 0.0212 0.0212 0.0141 0.0141 0.0095 0.0095
0.0078 0.0078 0.0057 0.0052 0.0043 0.0021 0.0013 0.0005 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -351061.06993407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2844.72388921
PAW double counting = 52409062.97638384-52434090.31575198
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -2456631.46563450
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2444092.77679275 eV
energy without entropy = -2444092.78259066 energy(sigma->0) = -2444092.77872539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) :-0.1709084E+07 (-0.2621479E+07)
number of electron 919.6521571 magnetization
augmentation part 328.7464995 magnetization
Broyden mixing:
rms(total) = 0.26480E+03 rms(broyden)= 0.26479E+03
rms(prec ) = 0.26528E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1873
1.2232 1.2232 0.6244 0.6244 0.4552 0.3690 0.3690 0.3253 0.3253 0.3370
0.3370 0.2406 0.1866 0.1736 0.1736 0.1627 0.1627 0.0914 0.0914 0.0457
0.0404 0.0404 0.0548 0.0430 0.0263 0.0184 0.0184 0.0080 0.0065 0.0065
0.0144 0.0126 0.0091 0.0091 0.0067 0.0043 0.0019 0.0013 0.0005 0.0002
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -355274.31698653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3066.21577382
PAW double counting = 51640047.81470483-51666255.03185733
entropy T*S EENTRO = 0.00677059
eigenvalues EBANDS = -4160543.41420542
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4153176.35734318 eV
energy without entropy = -4153176.36411377 energy(sigma->0) = -4153176.35960004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.3877967E+07 (-0.1771006E+05)
number of electron 887.8819207 magnetization
augmentation part 283.6005765 magnetization
Broyden mixing:
rms(total) = 0.28419E+03 rms(broyden)= 0.28419E+03
rms(prec ) = 0.28510E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2020
1.3603 1.3603 0.6551 0.6551 0.4669 0.4292 0.4292 0.3268 0.3268 0.3664
0.3257 0.3257 0.1635 0.1635 0.2185 0.1988 0.1635 0.1635 0.1045 0.1045
0.0589 0.0450 0.0436 0.0436 0.0448 0.0260 0.0186 0.0186 0.0081 0.0065
0.0065 0.0144 0.0089 0.0089 0.0111 0.0079 0.0041 0.0018 0.0013 0.0005
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353889.34139369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2961.88144173
PAW double counting = 50481609.42566428-50505199.64106425
entropy T*S EENTRO = 0.00583032
eigenvalues EBANDS = -286474.22039496
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -275209.52145970 eV
energy without entropy = -275209.52729003 energy(sigma->0) = -275209.52340314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.1068793E+06 (-0.6170563E+05)
number of electron 828.2121210 magnetization
augmentation part 399.1784880 magnetization
Broyden mixing:
rms(total) = 0.30314E+03 rms(broyden)= 0.30314E+03
rms(prec ) = 0.30699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2086
1.7220 0.9833 0.6955 0.6955 0.6438 0.4760 0.4760 0.3050 0.3050 0.3257
0.3257 0.3137 0.2541 0.2541 0.1883 0.1632 0.1632 0.1555 0.1051 0.1051
0.0974 0.0974 0.0555 0.0555 0.0342 0.0415 0.0257 0.0182 0.0182 0.0090
0.0090 0.0146 0.0088 0.0088 0.0088 0.0088 0.0060 0.0024 0.0019 0.0013
0.0005 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353018.81353102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2788.31522034
PAW double counting = 49891924.24451230-49913123.56127787
entropy T*S EENTRO = 0.01273309
eigenvalues EBANDS = -396441.40524832
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382088.83913462 eV
energy without entropy = -382088.85186771 energy(sigma->0) = -382088.84337899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 3524
total energy-change (2. order) :-0.1686792E+09 (-0.1530153E+09)
number of electron 896.1402939 magnetization
augmentation part 312.4665813 magnetization
Broyden mixing:
rms(total) = 0.28890E+03 rms(broyden)= 0.28888E+03
rms(prec ) = 0.28995E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
1.9273 0.8358 0.5580 0.5400 0.5400 0.4012 0.4012 0.3222 0.3222 0.2759
0.2759 0.2827 0.1712 0.1712 0.1782 0.1474 0.1474 0.0430 0.0482 0.0439
0.0439 0.0256 0.0256 0.0159 0.0159 0.0161 0.0132 0.0132 0.0089 0.0074
0.0074 0.0068 0.0045 0.0036 0.0036 0.0013 0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -356376.46214678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2777.28357628
PAW double counting = 49616337.23474122-49639587.07768673
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1688262E+09 (-0.2478587E+05)
number of electron 896.0161406 magnetization
augmentation part 340.6581163 magnetization
Broyden mixing:
rms(total) = 0.25647E+03 rms(broyden)= 0.25645E+03
rms(prec ) = 0.25769E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2194
2.1822 0.8964 0.7712 0.7712 0.4551 0.4551 0.4852 0.2880 0.2880 0.2887
0.2887 0.3117 0.2971 0.1854 0.1854 0.1646 0.1646 0.1788 0.0426 0.0496
0.0428 0.0254 0.0254 0.0256 0.0199 0.0199 0.0122 0.0122 0.0142 0.0114
0.0114 0.0088 0.0069 0.0045 0.0021 0.0021 0.0013 0.0002 0.0002 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -357050.12143562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2853.69478452
PAW double counting = 47865224.36885370-47888537.08233951
entropy T*S EENTRO = 0.01401586
eigenvalues EBANDS = -243284.71636635
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235011.47403054 eV
energy without entropy = -235011.48804641 energy(sigma->0) = -235011.47870250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.1682053E+07 (-0.2279728E+05)
number of electron 880.6044472 magnetization
augmentation part 353.9298633 magnetization
Broyden mixing:
rms(total) = 0.24451E+03 rms(broyden)= 0.24451E+03
rms(prec ) = 0.24521E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2384
2.2800 1.2000 0.8629 0.8629 0.4523 0.4523 0.4386 0.4386 0.3985 0.2929
0.2929 0.2894 0.2894 0.2703 0.1635 0.1635 0.1788 0.1708 0.1708 0.0426
0.0519 0.0407 0.0263 0.0263 0.0268 0.0200 0.0200 0.0145 0.0145 0.0142
0.0090 0.0103 0.0103 0.0074 0.0045 0.0016 0.0016 0.0013 0.0002 0.0002
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -350841.66072098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2877.64728460
PAW double counting = 47224471.14041119-47248445.85815745
entropy T*S EENTRO = 0.00797974
eigenvalues EBANDS = -1930908.23282073
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1917064.58756676 eV
energy without entropy = -1917064.59554650 energy(sigma->0) = -1917064.59022667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.1517056E+07 (-0.1285177E+05)
number of electron 893.2805287 magnetization
augmentation part 362.0074209 magnetization
Broyden mixing:
rms(total) = 0.24174E+03 rms(broyden)= 0.24174E+03
rms(prec ) = 0.24233E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
2.2647 1.4141 0.8699 0.8699 0.5725 0.5725 0.4515 0.4515 0.4323 0.2855
0.2855 0.3816 0.2855 0.2855 0.2797 0.1670 0.1670 0.1782 0.1745 0.1745
0.0426 0.0536 0.0265 0.0265 0.0386 0.0322 0.0143 0.0143 0.0177 0.0177
0.0146 0.0089 0.0102 0.0102 0.0080 0.0045 0.0021 0.0021 0.0013 0.0002
0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -345184.05733044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2824.58166335
PAW double counting = 46720728.59564000-46744107.88877014
entropy T*S EENTRO = 0.00519430
eigenvalues EBANDS = -420052.27844111
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400008.67358718 eV
energy without entropy = -400008.67878148 energy(sigma->0) = -400008.67531861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.8202154E+06 (-0.3264399E+05)
number of electron 865.5674765 magnetization
augmentation part 340.1595900 magnetization
Broyden mixing:
rms(total) = 0.23852E+03 rms(broyden)= 0.23852E+03
rms(prec ) = 0.23904E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2656
2.2225 1.5754 0.9055 0.9055 0.6254 0.6254 0.4563 0.4563 0.4428 0.4207
0.4207 0.3049 0.3049 0.2862 0.2862 0.2650 0.1786 0.1670 0.1670 0.1593
0.1593 0.0426 0.0523 0.0256 0.0256 0.0408 0.0366 0.0154 0.0154 0.0179
0.0179 0.0145 0.0089 0.0106 0.0106 0.0073 0.0045 0.0022 0.0022 0.0013
0.0002 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -342561.64603741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2795.16189096
PAW double counting = 46448381.74254589-46470653.81409732
entropy T*S EENTRO = -0.01211577
eigenvalues EBANDS = -1243967.85531186
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1220224.05466866 eV
energy without entropy = -1220224.04255289 energy(sigma->0) = -1220224.05063007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.9912381E+05 (-0.4288676E+05)
number of electron 879.5062504 magnetization
augmentation part 397.8139528 magnetization
Broyden mixing:
rms(total) = 0.23772E+03 rms(broyden)= 0.23772E+03
rms(prec ) = 0.23830E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2789
2.2293 1.4395 0.8294 0.8294 0.7094 0.7094 0.5631 0.5631 0.3239 0.3239
0.3604 0.3054 0.3054 0.1886 0.1886 0.2283 0.1854 0.1854 0.1268 0.1268
0.1227 0.0823 0.0421 0.0379 0.0358 0.0197 0.0197 0.0158 0.0158 0.0156
0.0096 0.0073 0.0044 0.0022 0.0022 0.0013 0.0010 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -340867.88803279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2709.24690938
PAW double counting = 46284046.98298818-46305060.12314044
entropy T*S EENTRO = -0.00585095
eigenvalues EBANDS = -1345958.44904943
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1319347.86771919 eV
energy without entropy = -1319347.86186824 energy(sigma->0) = -1319347.86576887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.8001329E+06 (-0.1043697E+05)
number of electron 783.7008520 magnetization
augmentation part 285.3078297 magnetization
Broyden mixing:
rms(total) = 0.23563E+03 rms(broyden)= 0.23563E+03
rms(prec ) = 0.23608E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
2.2173 1.4858 0.8356 0.8356 0.7328 0.7328 0.5586 0.5586 0.5352 0.3242
0.3242 0.3655 0.3655 0.3087 0.1791 0.1791 0.2271 0.1863 0.1863 0.1318
0.1318 0.1224 0.0818 0.0421 0.0436 0.0273 0.0188 0.0188 0.0165 0.0165
0.0156 0.0095 0.0072 0.0044 0.0024 0.0024 0.0013 0.0011 0.0000 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -343210.13996598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2740.32483165
PAW double counting = 46276598.22862512-46297199.87579944
entropy T*S EENTRO = -0.02494586
eigenvalues EBANDS = -2144191.60508237
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119480.72388002 eV
energy without entropy = -2119480.69893416 energy(sigma->0) = -2119480.71556473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 3940
total energy-change (2. order) : 0.2281645E+06 (-0.7486872E+06)
number of electron 807.2659808 magnetization
augmentation part 447.5763574 magnetization
Broyden mixing:
rms(total) = 0.23946E+03 rms(broyden)= 0.23946E+03
rms(prec ) = 0.24017E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3110
2.2285 1.7074 1.1294 1.1294 0.8099 0.8099 0.5777 0.5777 0.5366 0.3714
0.3714 0.2973 0.2973 0.3473 0.1923 0.1923 0.2330 0.1862 0.1862 0.1890
0.1312 0.1312 0.1244 0.0801 0.0416 0.0428 0.0239 0.0189 0.0189 0.0171
0.0171 0.0156 0.0095 0.0073 0.0044 0.0025 0.0025 0.0013 0.0009 0.0000
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339495.80154678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2605.96740369
PAW double counting = 46192676.55544288-46211913.77238834
entropy T*S EENTRO = 0.03876986
eigenvalues EBANDS = -1920971.55432013
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1891316.19818197 eV
energy without entropy = -1891316.23695183 energy(sigma->0) = -1891316.21110526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 3748
total energy-change (2. order) :-0.6542982E+08 (-0.1653953E+05)
number of electron 789.9587063 magnetization
augmentation part 473.9220840 magnetization
Broyden mixing:
rms(total) = 0.24022E+03 rms(broyden)= 0.24022E+03
rms(prec ) = 0.24102E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
2.3008 1.7756 1.1723 1.1723 0.8200 0.8200 0.5756 0.5756 0.5445 0.3750
0.3750 0.3092 0.3092 0.3365 0.2347 0.2347 0.2295 0.1831 0.1831 0.1799
0.1799 0.1329 0.1329 0.1233 0.0775 0.0416 0.0392 0.0216 0.0216 0.0222
0.0165 0.0165 0.0156 0.0095 0.0085 0.0044 0.0022 0.0022 0.0013 0.0009
0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -336128.83563966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2602.97821588
PAW double counting = 45985428.21928217-46003442.60536961
entropy T*S EENTRO = 0.02780976
eigenvalues EBANDS = -67355378.53519045
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67321136.38243505 eV
energy without entropy =-67321136.41024481 energy(sigma->0) =-67321136.39170498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 3652
total energy-change (2. order) : 0.4765209E+08 (-0.5151441E+07)
number of electron 772.9048889 magnetization
augmentation part 500.0270504 magnetization
Broyden mixing:
rms(total) = 0.24113E+03 rms(broyden)= 0.24113E+03
rms(prec ) = 0.24193E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3170
2.3896 1.6419 1.2643 1.2643 0.8198 0.8198 0.5733 0.5733 0.5475 0.3463
0.3463 0.3675 0.3675 0.3559 0.3010 0.2319 0.2319 0.1850 0.1850 0.1863
0.1863 0.1229 0.1229 0.1131 0.0933 0.0933 0.0424 0.0449 0.0228 0.0179
0.0179 0.0137 0.0137 0.0156 0.0094 0.0058 0.0043 0.0028 0.0028 0.0013
0.0010 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -334737.87274395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2571.91511457
PAW double counting = 45872374.12076563-45889962.78502948
entropy T*S EENTRO = 0.00228701
eigenvalues EBANDS = -19705078.76877994
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19669051.01992930 eV
energy without entropy =-19669051.02221631 energy(sigma->0) =-19669051.02069164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.1657648E+08 (-0.1861564E+05)
number of electron 672.3587234 magnetization
augmentation part 447.8679703 magnetization
Broyden mixing:
rms(total) = 0.24819E+03 rms(broyden)= 0.24818E+03
rms(prec ) = 0.24970E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3403
2.3806 1.6103 1.2304 1.2304 0.7579 0.7579 0.6809 0.5195 0.5195 0.4784
0.4784 0.2629 0.2629 0.2473 0.2473 0.2615 0.2450 0.2450 0.1837 0.1837
0.1608 0.1283 0.1283 0.1375 0.0442 0.0376 0.0376 0.0465 0.0355 0.0168
0.0168 0.0150 0.0086 0.0084 0.0043 0.0015 0.0012 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -335402.23293994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2559.25589051
PAW double counting = 45790795.21655046-45808779.10941762
entropy T*S EENTRO = 0.01492221
eigenvalues EBANDS = -3127530.33753373
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3092574.82407125 eV
energy without entropy = -3092574.83899346 energy(sigma->0) = -3092574.82904532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1031367E+09 (-0.7530946E+07)
number of electron 709.3174663 magnetization
augmentation part 497.4044289 magnetization
Broyden mixing:
rms(total) = 0.27918E+03 rms(broyden)= 0.27917E+03
rms(prec ) = 0.28381E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
2.3879 1.6300 1.2670 1.2670 0.7658 0.7658 0.6553 0.5026 0.5026 0.4587
0.4587 0.2951 0.2951 0.3405 0.3405 0.2629 0.2146 0.2146 0.1726 0.1726
0.1962 0.1777 0.1308 0.1308 0.1138 0.0435 0.0475 0.0379 0.0379 0.0339
0.0167 0.0167 0.0151 0.0086 0.0084 0.0043 0.0015 0.0012 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -332839.81554554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2496.89712704
PAW double counting = 43055592.46975429-43072322.11595539
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( 147) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.9291388E+08 (-0.3297987E+05)
number of electron 723.2479107 magnetization
augmentation part 502.9940209 magnetization
Broyden mixing:
rms(total) = 0.26193E+03 rms(broyden)= 0.26193E+03
rms(prec ) = 0.26519E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3354
2.4204 1.5419 1.2321 1.2321 0.7610 0.7610 0.5931 0.5471 0.5471 0.4519
0.4519 0.2790 0.2790 0.3279 0.3279 0.2720 0.2720 0.2435 0.2435 0.1943
0.1943 0.1962 0.1295 0.1295 0.0429 0.0953 0.0830 0.0474 0.0408 0.0408
0.0315 0.0190 0.0190 0.0147 0.0087 0.0080 0.0043 0.0015 0.0012 0.0004
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -337041.66116271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2561.50018901
PAW double counting = 42854592.33048673-42872215.39138661
entropy T*S EENTRO = -0.05632133
eigenvalues EBANDS = -13349109.66469941
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13315430.57443747 eV
energy without entropy =-13315430.51811614 energy(sigma->0) =-13315430.55566370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.4094520E+08 (-0.5164027E+05)
number of electron 811.7679669 magnetization
augmentation part 489.8684869 magnetization
Broyden mixing:
rms(total) = 0.13894E+04 rms(broyden)= 0.13894E+04
rms(prec ) = 0.13895E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
2.4301 1.5627 1.2294 1.2294 0.7505 0.7505 0.5807 0.5687 0.5687 0.4367
0.4367 0.4130 0.3576 0.3576 0.2780 0.2780 0.2862 0.2209 0.2209 0.1739
0.1739 0.1828 0.1828 0.1432 0.1078 0.0912 0.0912 0.0430 0.0483 0.0483
0.0472 0.0332 0.0169 0.0169 0.0148 0.0082 0.0081 0.0043 0.0015 0.0011
0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -338836.88419084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.92607063
PAW double counting = 42521719.09103421-42541278.89646305
entropy T*S EENTRO = 0.01690383
eigenvalues EBANDS = -54290608.89195927
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54260626.27014763 eV
energy without entropy =-54260626.28705146 energy(sigma->0) =-54260626.27578224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.5105922E+08 (-0.1286867E+07)
number of electron 813.8535467 magnetization
augmentation part 483.1088203 magnetization
Broyden mixing:
rms(total) = 0.32323E+03 rms(broyden)= 0.32322E+03
rms(prec ) = 0.32377E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3623
2.4171 1.8434 1.4070 1.1706 1.1706 0.7980 0.7980 0.6131 0.5498 0.5498
0.4505 0.4505 0.3589 0.3589 0.2635 0.2635 0.2963 0.1960 0.1960 0.2268
0.2268 0.1927 0.1927 0.2088 0.1170 0.1170 0.1098 0.1098 0.0435 0.0451
0.0451 0.0482 0.0316 0.0171 0.0171 0.0147 0.0087 0.0082 0.0043 0.0014
0.0010 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339373.45011639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2696.87561465
PAW double counting = 41973092.23309229-41992805.15008646
entropy T*S EENTRO = 0.02969849
eigenvalues EBANDS = -3230799.48679769
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3201406.58013826 eV
energy without entropy = -3201406.60983674 energy(sigma->0) = -3201406.59003775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 3844
total energy-change (2. order) : 0.1008906E+07 (-0.2628851E+05)
number of electron 797.7774439 magnetization
augmentation part 478.6799399 magnetization
Broyden mixing:
rms(total) = 0.28481E+03 rms(broyden)= 0.28481E+03
rms(prec ) = 0.28594E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3942
2.3629 2.1429 1.5485 1.2548 1.2548 0.7216 0.7216 0.5402 0.5402 0.3332
0.3332 0.4417 0.3774 0.3774 0.3207 0.3207 0.3244 0.2143 0.2143 0.2345
0.1738 0.1738 0.1292 0.1292 0.1177 0.1177 0.0705 0.0705 0.0472 0.0563
0.0366 0.0366 0.0130 0.0039 0.0055 0.0055 0.0006 0.0006 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -340816.38949121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2759.66114625
PAW double counting = 40138503.02163254-40159677.85059840
entropy T*S EENTRO = 0.01771738
eigenvalues EBANDS = -2219051.45373159
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2192500.62486818 eV
energy without entropy = -2192500.64258556 energy(sigma->0) = -2192500.63077397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 3780
total energy-change (2. order) : 0.1448276E+07 (-0.8821221E+05)
number of electron 832.5028206 magnetization
augmentation part 502.9665416 magnetization
Broyden mixing:
rms(total) = 0.28082E+03 rms(broyden)= 0.28082E+03
rms(prec ) = 0.28207E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4151
2.3997 2.1616 1.5579 1.4025 1.4025 0.8722 0.7229 0.7229 0.5356 0.5356
0.3424 0.3424 0.4438 0.3822 0.3822 0.3307 0.3307 0.3161 0.2218 0.2218
0.2361 0.1674 0.1674 0.1292 0.1292 0.0466 0.0680 0.0680 0.1159 0.1032
0.0563 0.0378 0.0378 0.0131 0.0058 0.0058 0.0039 0.0007 0.0006 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -339830.45871322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2656.73860511
PAW double counting = 34438619.45222636-34456222.93999078
entropy T*S EENTRO = 0.00014315
eigenvalues EBANDS = -775229.75862818
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -744224.59790071 eV
energy without entropy = -744224.59804386 energy(sigma->0) = -744224.59794843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1999020E+07 (-0.1307928E+06)
number of electron 801.6873118 magnetization
augmentation part 521.1138481 magnetization
Broyden mixing:
rms(total) = 0.34978E+03 rms(broyden)= 0.34978E+03
rms(prec ) = 0.35613E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4351
2.4091 2.1469 1.7684 1.7315 1.1317 1.1317 0.7310 0.7310 0.7718 0.5289
0.5289 0.3323 0.3323 0.4392 0.3906 0.3906 0.3285 0.3285 0.2540 0.2540
0.2235 0.2235 0.1962 0.1479 0.1479 0.1073 0.1073 0.1144 0.0462 0.0644
0.0644 0.0632 0.0380 0.0380 0.0132 0.0059 0.0059 0.0039 0.0005 0.0006
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -353288.77141381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2842.21290433
PAW double counting = 30366496.13995907-30386446.36994080
entropy T*S EENTRO = 0.01633930
eigenvalues EBANDS = -2758630.19070684
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2743244.59440189 eV
energy without entropy = -2743244.61074119 energy(sigma->0) = -2743244.59984832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.1537238E+11 (-0.6366837E+09)
number of electron 909.0522163 magnetization
augmentation part 569.2229739 magnetization
Broyden mixing:
rms(total) = 0.33172E+03 rms(broyden)= 0.33172E+03
rms(prec ) = 0.33624E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4590
2.4102 2.2820 2.1853 1.6026 1.1759 1.1759 0.9123 0.8160 0.7120 0.7120
0.5339 0.5339 0.3293 0.3293 0.4500 0.3884 0.3884 0.3330 0.3330 0.2554
0.2554 0.2288 0.2288 0.1694 0.1385 0.1385 0.1315 0.1243 0.1243 0.0462
0.0648 0.0648 0.0585 0.0378 0.0378 0.0136 0.0040 0.0057 0.0057 0.0006
0.0006 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -368532.54065844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2949.80323194
PAW double counting = 27319141.25969104160075009.15364337
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( 154) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.1536192E+11 (-0.3133932E+06)
number of electron 723.1762786 magnetization
augmentation part 539.3543129 magnetization
Broyden mixing:
rms(total) = 0.36049E+03 rms(broyden)= 0.36048E+03
rms(prec ) = 0.37228E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
2.3834 2.3834 2.1801 1.7074 1.2274 1.2274 0.9503 0.6959 0.6959 0.7166
0.7166 0.4981 0.4981 0.3024 0.3024 0.4073 0.4073 0.3822 0.3822 0.2912
0.2912 0.2134 0.2134 0.2214 0.2214 0.1476 0.1476 0.0969 0.0969 0.0481
0.1142 0.0729 0.0729 0.0588 0.0354 0.0354 0.0129 0.0066 0.0066 0.0039
0.0007 0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -400918.02065973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3423.15946126
PAW double counting = 24084171.71703464-24112359.13471448
entropy T*S EENTRO = 0.00707833
eigenvalues EBANDS = -13169375.06865908
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13209274.97200220 eV
energy without entropy =-13209274.97908053 energy(sigma->0) =-13209274.97436165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1249320E+10 (-0.2700601E+09)
number of electron 696.4870211 magnetization
augmentation part 471.8944142 magnetization
Broyden mixing:
rms(total) = 0.36438E+03 rms(broyden)= 0.36438E+03
rms(prec ) = 0.37430E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4844
2.4014 2.3219 2.1875 1.7286 1.0133 0.9667 0.9667 0.7050 0.7050 0.5444
0.5444 0.4925 0.4925 0.5237 0.4521 0.4521 0.3118 0.3118 0.2755 0.2755
0.2462 0.2462 0.2000 0.2000 0.0497 0.1584 0.1129 0.1129 0.1013 0.1013
0.0367 0.0367 0.0446 0.0446 0.0054 0.0054 0.0012 0.0009 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 266941.77103506
-Hartree energ DENC = -413581.94382508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3317.76533475
PAW double counting = 22975374.50110179-23005689.06782479
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( 156) ---------------------------------------
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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 : 4201 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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