vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.09.07 21:37:17
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- 4 2.38 40 2.38
2 0.040 0.951 0.329- 4 2.38 24 2.38
3 0.915 0.826 0.246- 106 0.62 24 2.36 7 2.36 63 2.38 31 2.38
4 0.197 0.982 0.287- 90 1.61 29 2.36 12 2.36 2 2.38 1 2.38
5 0.665 0.576 0.246- 74 1.95 25 2.36 10 2.36 64 2.38 8 2.38
6 0.978 0.638 0.246- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.732 0.287- 3 2.36 6 2.36 30 2.38 32 2.38 106 2.61
8 0.822 0.607 0.204- 5 2.38 6 2.38
9 0.728 0.388 0.246- 10 2.36 58 2.36 56 2.38 37 2.38 109 2.56 117 2.73
10 0.697 0.482 0.287- 220 0.62 9 2.36 5 2.36 34 2.38 33 2.38
11 0.290 0.201 0.329- 127 2.11 38 2.38 28 2.38
12 0.165 0.076 0.246- 207 1.63 90 1.68 4 2.36 28 2.36 23 2.38 14 2.38
13 0.478 0.138 0.246- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.107 0.204- 92 1.96 13 2.38 12 2.38
15 0.853 0.013 0.246- 185 0.26 113 2.20 24 2.36 62 2.36 42 2.38 23 2.38
16 0.384 0.920 0.204- 173 1.10 136 1.67 205 1.70 39 2.38 29 2.38
17 0.603 0.763 0.246- 74 2.04 46 2.36 25 2.36 63 2.38 48 2.38
18 0.009 0.545 0.287- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.607 0.287- 191 1.20 52 2.36 44 2.36 47 2.38 49 2.38
20 0.103 0.263 0.246- 211 1.64 28 2.36 21 2.36 22 2.38 27 2.38
21 0.072 0.357 0.287- 198 1.08 117 2.23 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.232 0.204- 109 2.18 57 2.38 20 2.38
23 0.009 0.045 0.204- 207 1.53 15 2.38 12 2.38
24 0.884 0.920 0.287- 133 2.03 15 2.36 3 2.36 41 2.38 2 2.38 108 2.50
25 0.634 0.670 0.287- 74 1.43 17 2.36 5 2.36 47 2.38 32 2.38
26 0.384 0.420 0.287- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.259 0.295 0.204- 211 1.39 219 1.53 125 2.18 35 2.38 20 2.38
28 0.134 0.170 0.287- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.228 0.888 0.246- 205 1.33 136 1.37 90 2.33 45 2.36 4 2.36 16 2.38 31 2.38
30 0.103 0.763 0.329- 7 2.38 45 2.38
31 0.072 0.857 0.204- 3 2.38 29 2.38 106 2.53
32 0.790 0.701 0.329- 68 2.21 95 2.21 7 2.38 25 2.38
33 0.853 0.513 0.329- 10 2.38 18 2.38
34 0.540 0.451 0.329- 178 1.37 26 2.38 10 2.38
35 0.415 0.326 0.246- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.603 0.263 0.329- 197 1.15 151 1.82 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- 148 1.95 46 2.36 40 2.36 16 2.38 42 2.38 116 2.86
40 0.509 0.045 0.287- 148 1.61 39 2.36 13 2.36 60 2.38 1 2.38
41 0.728 0.888 0.329- 108 0.21 133 1.23 157 1.46 116 1.93 24 2.38 46 2.38
42 0.697 0.982 0.204- 203 1.07 39 2.38 15 2.38
43 0.415 0.826 0.329- 76 1.28 46 2.38 45 2.38 116 2.86
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- 202 1.57 44 2.36 29 2.36 30 2.38 43 2.38
46 0.572 0.857 0.287- 157 1.40 116 2.00 108 2.35 39 2.36 17 2.36 43 2.38 41 2.38
47 0.478 0.638 0.329- 69 1.52 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- 18 2.38 19 2.38
50 0.134 0.670 0.204- 6 2.38 44 2.38 112 2.67
51 0.040 0.451 0.246- 198 1.48 145 1.94 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.513 0.246- 156 1.51 91 2.04 145 2.18 26 2.36 19 2.36 64 2.38 54 2.38
53 0.228 0.388 0.329- 195 1.63 26 2.38 21 2.38
54 0.197 0.482 0.204- 145 1.03 91 1.12 156 1.61 52 2.38 51 2.38
55 0.915 0.326 0.329- 117 1.40 58 2.38 21 2.38
56 0.884 0.420 0.204- 9 2.38 51 2.38 109 2.82
57 0.790 0.201 0.246- 78 0.64 109 1.63 58 2.36 62 2.36 61 2.38 22 2.38
58 0.759 0.295 0.287- 151 1.05 117 1.79 78 1.92 109 1.99 9 2.36 57 2.36 55 2.38 36 2.38
59 0.978 0.138 0.329- 28 2.38 62 2.38 113 2.65
60 0.665 0.076 0.329- 113 2.13 62 2.38 40 2.38 116 2.77
61 0.634 0.170 0.204- 78 2.26 57 2.38 13 2.38
62 0.822 0.107 0.287- 113 1.38 57 2.36 15 2.36 60 2.38 59 2.38
63 0.759 0.795 0.204- 106 1.79 17 2.38 3 2.38
64 0.509 0.545 0.204- 5 2.38 52 2.38
65 0.242 0.736 0.738-
66 0.360 0.804 0.430- 100 0.72 163 0.93
67 0.196 0.224 0.711-
68 0.874 0.760 0.381- 32 2.21
69 0.437 0.702 0.311- 47 1.52
70 0.399 0.704 0.073-
71 0.964 0.486 0.861- 85 1.50 110 1.60 123 2.25
72 0.832 0.766 0.641-
73 0.290 0.204 0.651-
74 0.677 0.677 0.247- 25 1.43 5 1.95 17 2.04
75 0.965 0.039 0.871-
76 0.444 0.855 0.364- 43 1.28
77 0.501 0.345 0.988- 115 2.02
78 0.763 0.226 0.246- 57 0.64 109 1.30 58 1.92 61 2.26
79 0.673 0.587 0.755- 104 0.79
80 0.893 0.067 0.746-
81 0.293 0.864 0.604- 183 1.00
82 0.891 0.164 0.732-
83 0.140 0.808 0.922-
84 0.179 0.028 0.721-
85 0.044 0.518 0.893- 140 1.15 71 1.50 110 1.66
86 0.237 0.628 0.046-
87 0.535 0.112 0.755- 169 1.21
88 0.547 0.515 0.761- 104 1.94
89 0.613 0.144 0.989-
90 0.234 0.008 0.242- 4 1.61 12 1.68 29 2.33
91 0.272 0.460 0.198- 156 0.80 54 1.12 52 2.04
92 0.211 0.114 0.162- 14 1.96 125 2.01
93 0.798 0.732 0.063-
94 0.218 0.187 0.927- 129 1.61
95 0.739 0.775 0.374- 32 2.21
96 0.604 0.468 0.521-
97 0.998 0.663 0.684- 218 0.84 189 1.20 176 1.22
98 0.072 0.296 0.924-
99 0.738 0.282 0.568-
100 0.378 0.804 0.451- 163 0.58 66 0.72
101 0.462 0.848 0.499- 124 2.27
102 0.767 0.889 0.539- 120 1.14
103 0.423 0.034 0.503- 121 0.47 124 2.41
104 0.666 0.572 0.733- 79 0.79 88 1.94
105 0.381 0.268 0.431- 167 1.48
106 0.884 0.814 0.232- 3 0.62 63 1.79 31 2.53 7 2.61
107 0.984 0.532 0.059-
108 0.722 0.878 0.331- 41 0.21 133 1.17 157 1.32 116 1.99 46 2.35 24 2.50
109 0.821 0.283 0.233- 78 1.30 57 1.63 58 1.99 22 2.18 117 2.33 9 2.56 56 2.82
110 0.088 0.474 0.854- 71 1.60 85 1.66
111 0.666 0.337 0.862-
112 0.259 0.616 0.150- 50 2.67
113 0.811 0.044 0.308- 62 1.38 60 2.13 15 2.20 59 2.65
114 0.148 0.231 0.530- 223 1.78
115 0.394 0.299 0.946- 129 1.73 77 2.02 126 2.14
116 0.601 0.933 0.329- 148 1.39 41 1.93 108 1.99 46 2.00 60 2.77 39 2.86 43 2.86
117 0.891 0.346 0.289- 55 1.40 58 1.79 21 2.23 109 2.33 9 2.73
118 0.095 0.990 0.034-
119 0.401 0.730 0.596- 171 1.61
120 0.681 0.868 0.529- 102 1.14
121 0.410 0.010 0.501- 103 0.47 124 1.95
122 0.601 0.729 0.494- 135 1.00
123 0.883 0.486 0.799- 71 2.25
124 0.335 0.917 0.488- 121 1.95 101 2.27 103 2.41
125 0.255 0.217 0.156- 219 0.82 92 2.01 27 2.18
126 0.357 0.282 0.009- 115 2.14
127 0.399 0.182 0.376- 11 2.11
128 0.202 0.138 0.484-
129 0.340 0.212 0.942- 94 1.61 115 1.73
130 0.380 0.435 0.415-
131 0.522 0.930 0.599-
132 0.484 0.485 0.597-
133 0.759 0.847 0.305- 108 1.17 41 1.23 24 2.03
134 0.386 0.229 0.803-
135 0.588 0.697 0.470- 122 1.00
136 0.251 0.921 0.209- 205 0.23 29 1.37 16 1.67
137 0.760 0.510 0.666-
138 0.691 0.805 0.798-
139 0.844 0.858 0.788-
140 0.018 0.563 0.911- 85 1.15
141 0.843 0.123 0.602-
142 0.246 0.713 0.649-
143 0.076 0.942 0.659-
144 0.064 0.144 0.046-
145 0.180 0.503 0.232- 54 1.03 51 1.94 52 2.18
146 0.633 0.339 0.029-
147 0.146 0.784 0.448-
148 0.547 0.974 0.304- 116 1.39 40 1.61 39 1.95
149 0.472 0.178 0.666- 212 0.93
150 0.115 0.357 0.889-
151 0.711 0.247 0.295- 58 1.05 36 1.82
152 0.073 0.887 0.068-
153 0.263 0.806 0.923-
154 0.268 0.019 0.411-
155 0.233 0.663 0.476-
156 0.326 0.486 0.203- 91 0.80 52 1.51 54 1.61
157 0.635 0.836 0.319- 108 1.32 46 1.40 41 1.46
158 0.883 0.977 0.472-
159 0.585 0.742 0.569-
160 0.404 0.212 0.042-
161 0.306 0.853 0.087-
162 0.080 0.592 0.483-
163 0.422 0.805 0.446- 100 0.58 66 0.93
164 0.832 0.427 0.373-
165 0.309 0.488 0.456-
166 0.188 0.485 0.726-
167 0.370 0.198 0.451- 105 1.48
168 0.724 0.606 0.469-
169 0.522 0.085 0.789- 87 1.21
170 0.939 0.510 0.655-
171 0.434 0.797 0.567- 119 1.61
172 0.714 0.131 0.159-
173 0.398 0.897 0.174- 16 1.10
174 0.494 0.521 0.676-
175 0.199 0.543 0.614-
176 0.070 0.688 0.708- 97 1.22
177 0.731 0.566 0.013-
178 0.578 0.400 0.351- 34 1.37
179 0.958 0.991 0.758-
180 0.517 0.920 0.516-
181 0.010 0.713 0.437-
182 0.582 0.007 0.395-
183 0.212 0.854 0.603- 81 1.00
184 0.538 0.904 0.141-
185 0.854 0.026 0.248- 15 0.26
186 0.275 0.964 0.008-
187 0.721 0.835 0.668-
188 0.168 0.784 0.044-
189 0.987 0.682 0.650- 97 1.20
190 0.229 0.524 0.977-
191 0.277 0.645 0.308- 19 1.20
192 0.420 0.841 0.572-
193 0.084 0.461 0.402-
194 0.527 0.374 0.797-
195 0.120 0.366 0.358- 53 1.63
196 0.321 0.487 0.831-
197 0.579 0.312 0.345- 36 1.15
198 0.091 0.410 0.276- 21 1.08 51 1.48
199 0.415 0.405 0.956-
200 0.405 0.622 0.760-
201 0.366 0.152 0.650-
202 0.240 0.858 0.315- 45 1.57
203 0.641 0.949 0.185- 42 1.07
204 0.528 0.861 0.843-
205 0.254 0.930 0.214- 136 0.23 29 1.33 16 1.70
206 0.316 0.843 0.903-
207 0.051 0.102 0.234- 23 1.53 12 1.63
208 0.403 0.557 0.945-
209 0.410 0.414 0.061-
210 0.526 0.845 0.449-
211 0.171 0.324 0.217- 27 1.39 20 1.64
212 0.421 0.197 0.650- 149 0.93
213 0.824 0.235 0.532-
214 0.394 0.402 0.827-
215 0.321 0.139 0.523-
216 0.011 0.809 0.581-
217 0.681 0.056 0.552-
218 0.943 0.676 0.695- 97 0.84
219 0.230 0.250 0.166- 125 0.82 27 1.53
220 0.705 0.513 0.294- 10 0.62
221 0.375 0.808 0.027-
222 0.656 0.512 0.859-
223 0.149 0.201 0.581- 114 1.78
-----------------------------------------------------------------------------
| |
| 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
0.241672650 0.735776530 0.737738350
0.360253000 0.804107470 0.430155800
0.195783150 0.223775920 0.710869370
0.873630480 0.759637420 0.381065050
0.437209720 0.701509570 0.311148730
0.399245390 0.703917510 0.073415630
0.964444400 0.485994720 0.860741050
0.832117880 0.766464530 0.640847840
0.289733890 0.204142640 0.650592710
0.676512200 0.677142770 0.246854580
0.965265240 0.039387370 0.870602250
0.444215490 0.855026510 0.363520060
0.500634090 0.344872430 0.987887920
0.762792540 0.225950170 0.245854450
0.672756710 0.587126490 0.755348030
0.893462480 0.066886080 0.745849660
0.292928540 0.863801850 0.604069840
0.891277230 0.164247070 0.732433750
0.139982930 0.807785440 0.921509380
0.179066670 0.028381600 0.721337380
0.043644360 0.518406320 0.892546810
0.237390480 0.628041040 0.045659900
0.535363010 0.111532520 0.755365340
0.547123970 0.514669030 0.760691510
0.613168770 0.143994980 0.989383380
0.234027990 0.008483170 0.242137580
0.272488440 0.459678190 0.198460130
0.211025900 0.113523580 0.162334320
0.798288140 0.731834670 0.063161220
0.217720110 0.187173510 0.926861770
0.738853690 0.774702530 0.373929910
0.604329180 0.467721120 0.521166790
0.998495750 0.662987140 0.684405540
0.072022360 0.295957940 0.924232080
0.737924520 0.281627520 0.567510530
0.377829660 0.803579360 0.451173460
0.462371590 0.847635830 0.498634950
0.767456530 0.888644450 0.538968010
0.423147650 0.033877490 0.502518940
0.665854040 0.572067970 0.732767390
0.381405230 0.267500040 0.430922110
0.883983990 0.813709600 0.231808450
0.984445520 0.532133720 0.058890030
0.722413720 0.878299550 0.331062860
0.821154800 0.282554930 0.232513770
0.087614880 0.474229880 0.854350260
0.665616620 0.337202410 0.861643240
0.258553360 0.616344650 0.149788420
0.810974860 0.043921190 0.307594970
0.147725330 0.231083570 0.529631710
0.394426020 0.299090360 0.945818340
0.600738330 0.933329900 0.328913260
0.891231420 0.345716440 0.289481020
0.094554020 0.990382760 0.034292880
0.400505420 0.730307230 0.596414270
0.681392550 0.867904510 0.528502810
0.409760500 0.009744330 0.501448810
0.601086210 0.728941530 0.493791690
0.882709590 0.485562250 0.799478140
0.334613590 0.917095300 0.488247640
0.254588430 0.216624100 0.155804880
0.357018380 0.282262830 0.009208140
0.398716300 0.182287680 0.376124220
0.202313500 0.138259990 0.484242550
0.340105040 0.211806510 0.942273220
0.379560390 0.434889970 0.414699790
0.521738970 0.930474090 0.598980530
0.483590420 0.484744960 0.596754360
0.758820120 0.846639140 0.305385270
0.386203100 0.228938550 0.803369120
0.588389760 0.696774430 0.469883400
0.250922720 0.921373240 0.209160770
0.760241710 0.510261450 0.665970890
0.691021640 0.804511220 0.798340550
0.843983500 0.858184580 0.787524190
0.018156680 0.563091690 0.911131180
0.842947850 0.123385200 0.601600760
0.245555490 0.713348710 0.649228270
0.075718500 0.941928300 0.659450970
0.064129380 0.144474550 0.045534860
0.180424640 0.503344800 0.231754460
0.632799750 0.338873370 0.028714270
0.146352810 0.783523710 0.447539190
0.547237040 0.974222760 0.303602330
0.472012020 0.178469320 0.666048240
0.115117390 0.357435890 0.889419950
0.711390380 0.247233690 0.295328290
0.073335500 0.886814250 0.067554210
0.262736250 0.805902650 0.922708220
0.268243400 0.018943120 0.411050810
0.233195960 0.663066770 0.476157560
0.326365700 0.486446720 0.203020590
0.634734530 0.835844580 0.318981740
0.882811420 0.976788540 0.472132770
0.585059150 0.741596710 0.569083590
0.403525320 0.211627020 0.042412070
0.305778180 0.852617180 0.087375780
0.080178640 0.591563710 0.483041880
0.422495950 0.804675110 0.445669850
0.831862760 0.426865530 0.373337200
0.308759630 0.488046690 0.456235620
0.187545950 0.485353870 0.726407360
0.370337880 0.198272180 0.450673900
0.723917680 0.606197020 0.468997400
0.522466600 0.085275450 0.788792210
0.939267540 0.510425290 0.654785960
0.433923780 0.797113400 0.567369330
0.713657690 0.131322700 0.159475200
0.398193350 0.897013940 0.174090010
0.493514730 0.520952830 0.676390180
0.198934650 0.543320230 0.613928320
0.070170420 0.688166780 0.708004320
0.731305030 0.565726980 0.013178620
0.578171670 0.399782420 0.351213150
0.958214140 0.991080760 0.758375820
0.516559750 0.919548980 0.516099100
0.010006260 0.713204630 0.436595780
0.581512340 0.007445590 0.394734580
0.212229010 0.853974980 0.603097750
0.537773880 0.904125030 0.140685310
0.854318420 0.026124100 0.248352210
0.274501720 0.963897590 0.007554430
0.721022670 0.834718210 0.667842140
0.167549640 0.784434660 0.043544970
0.986929460 0.682112740 0.649960520
0.229424620 0.523995360 0.976962180
0.276714650 0.644910290 0.307931390
0.419563480 0.841475070 0.572472940
0.084092550 0.461243500 0.401706420
0.526517440 0.374386070 0.797432840
0.120342500 0.366250200 0.357574940
0.321022010 0.486960690 0.831310100
0.579249590 0.312309360 0.344611020
0.091241030 0.409704480 0.275999990
0.414585120 0.405053050 0.956193710
0.405307210 0.622375870 0.759769140
0.366477350 0.152294420 0.650100340
0.239689510 0.857518900 0.315156010
0.641174550 0.948722740 0.184907520
0.528341750 0.860522540 0.843005450
0.253598310 0.930358910 0.213857530
0.316319190 0.843357170 0.902723720
0.050968260 0.102171880 0.234386710
0.402648390 0.556545960 0.944637340
0.409996340 0.413828580 0.061253610
0.526151330 0.845471400 0.448737910
0.171068710 0.324479520 0.217209160
0.421156110 0.196667170 0.650302280
0.823638000 0.235014340 0.532039350
0.393653490 0.401849910 0.827343790
0.321214260 0.139004960 0.523082050
0.010826040 0.809108360 0.580607220
0.680960130 0.056148180 0.552170230
0.943022740 0.675846730 0.694628140
0.230469940 0.249798860 0.165981230
0.705260130 0.512539550 0.294228920
0.375079030 0.808351550 0.027478000
0.655890090 0.511577800 0.859215380
0.149307910 0.201323190 0.581012200
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
0.24167265 0.73577653 0.73773835
0.36025300 0.80410747 0.43015580
0.19578315 0.22377592 0.71086937
0.87363048 0.75963742 0.38106505
0.43720972 0.70150957 0.31114873
0.39924539 0.70391751 0.07341563
0.96444440 0.48599472 0.86074105
0.83211788 0.76646453 0.64084784
0.28973389 0.20414264 0.65059271
0.67651220 0.67714277 0.24685458
0.96526524 0.03938737 0.87060225
0.44421549 0.85502651 0.36352006
0.50063409 0.34487243 0.98788792
0.76279254 0.22595017 0.24585445
0.67275671 0.58712649 0.75534803
0.89346248 0.06688608 0.74584966
0.29292854 0.86380185 0.60406984
0.89127723 0.16424707 0.73243375
0.13998293 0.80778544 0.92150938
0.17906667 0.02838160 0.72133738
0.04364436 0.51840632 0.89254681
0.23739048 0.62804104 0.04565990
0.53536301 0.11153252 0.75536534
0.54712397 0.51466903 0.76069151
0.61316877 0.14399498 0.98938338
0.23402799 0.00848317 0.24213758
0.27248844 0.45967819 0.19846013
0.21102590 0.11352358 0.16233432
0.79828814 0.73183467 0.06316122
0.21772011 0.18717351 0.92686177
0.73885369 0.77470253 0.37392991
0.60432918 0.46772112 0.52116679
0.99849575 0.66298714 0.68440554
0.07202236 0.29595794 0.92423208
0.73792452 0.28162752 0.56751053
0.37782966 0.80357936 0.45117346
0.46237159 0.84763583 0.49863495
0.76745653 0.88864445 0.53896801
0.42314765 0.03387749 0.50251894
0.66585404 0.57206797 0.73276739
0.38140523 0.26750004 0.43092211
0.88398399 0.81370960 0.23180845
0.98444552 0.53213372 0.05889003
0.72241372 0.87829955 0.33106286
0.82115480 0.28255493 0.23251377
0.08761488 0.47422988 0.85435026
0.66561662 0.33720241 0.86164324
0.25855336 0.61634465 0.14978842
0.81097486 0.04392119 0.30759497
0.14772533 0.23108357 0.52963171
0.39442602 0.29909036 0.94581834
0.60073833 0.93332990 0.32891326
0.89123142 0.34571644 0.28948102
0.09455402 0.99038276 0.03429288
0.40050542 0.73030723 0.59641427
0.68139255 0.86790451 0.52850281
0.40976050 0.00974433 0.50144881
0.60108621 0.72894153 0.49379169
0.88270959 0.48556225 0.79947814
0.33461359 0.91709530 0.48824764
0.25458843 0.21662410 0.15580488
0.35701838 0.28226283 0.00920814
0.39871630 0.18228768 0.37612422
0.20231350 0.13825999 0.48424255
0.34010504 0.21180651 0.94227322
0.37956039 0.43488997 0.41469979
0.52173897 0.93047409 0.59898053
0.48359042 0.48474496 0.59675436
0.75882012 0.84663914 0.30538527
0.38620310 0.22893855 0.80336912
0.58838976 0.69677443 0.46988340
0.25092272 0.92137324 0.20916077
0.76024171 0.51026145 0.66597089
0.69102164 0.80451122 0.79834055
0.84398350 0.85818458 0.78752419
0.01815668 0.56309169 0.91113118
0.84294785 0.12338520 0.60160076
0.24555549 0.71334871 0.64922827
0.07571850 0.94192830 0.65945097
0.06412938 0.14447455 0.04553486
0.18042464 0.50334480 0.23175446
0.63279975 0.33887337 0.02871427
0.14635281 0.78352371 0.44753919
0.54723704 0.97422276 0.30360233
0.47201202 0.17846932 0.66604824
0.11511739 0.35743589 0.88941995
0.71139038 0.24723369 0.29532829
0.07333550 0.88681425 0.06755421
0.26273625 0.80590265 0.92270822
0.26824340 0.01894312 0.41105081
0.23319596 0.66306677 0.47615756
0.32636570 0.48644672 0.20302059
0.63473453 0.83584458 0.31898174
0.88281142 0.97678854 0.47213277
0.58505915 0.74159671 0.56908359
0.40352532 0.21162702 0.04241207
0.30577818 0.85261718 0.08737578
0.08017864 0.59156371 0.48304188
0.42249595 0.80467511 0.44566985
0.83186276 0.42686553 0.37333720
0.30875963 0.48804669 0.45623562
0.18754595 0.48535387 0.72640736
0.37033788 0.19827218 0.45067390
0.72391768 0.60619702 0.46899740
0.52246660 0.08527545 0.78879221
0.93926754 0.51042529 0.65478596
0.43392378 0.79711340 0.56736933
0.71365769 0.13132270 0.15947520
0.39819335 0.89701394 0.17409001
0.49351473 0.52095283 0.67639018
0.19893465 0.54332023 0.61392832
0.07017042 0.68816678 0.70800432
0.73130503 0.56572698 0.01317862
0.57817167 0.39978242 0.35121315
0.95821414 0.99108076 0.75837582
0.51655975 0.91954898 0.51609910
0.01000626 0.71320463 0.43659578
0.58151234 0.00744559 0.39473458
0.21222901 0.85397498 0.60309775
0.53777388 0.90412503 0.14068531
0.85431842 0.02612410 0.24835221
0.27450172 0.96389759 0.00755443
0.72102267 0.83471821 0.66784214
0.16754964 0.78443466 0.04354497
0.98692946 0.68211274 0.64996052
0.22942462 0.52399536 0.97696218
0.27671465 0.64491029 0.30793139
0.41956348 0.84147507 0.57247294
0.08409255 0.46124350 0.40170642
0.52651744 0.37438607 0.79743284
0.12034250 0.36625020 0.35757494
0.32102201 0.48696069 0.83131010
0.57924959 0.31230936 0.34461102
0.09124103 0.40970448 0.27599999
0.41458512 0.40505305 0.95619371
0.40530721 0.62237587 0.75976914
0.36647735 0.15229442 0.65010034
0.23968951 0.85751890 0.31515601
0.64117455 0.94872274 0.18490752
0.52834175 0.86052254 0.84300545
0.25359831 0.93035891 0.21385753
0.31631919 0.84335717 0.90272372
0.05096826 0.10217188 0.23438671
0.40264839 0.55654596 0.94463734
0.40999634 0.41382858 0.06125361
0.52615133 0.84547140 0.44873791
0.17106871 0.32447952 0.21720916
0.42115611 0.19666717 0.65030228
0.82363800 0.23501434 0.53203935
0.39365349 0.40184991 0.82734379
0.32121426 0.13900496 0.52308205
0.01082604 0.80910836 0.58060722
0.68096013 0.05614818 0.55217023
0.94302274 0.67584673 0.69462814
0.23046994 0.24979886 0.16598123
0.70526013 0.51253955 0.29422892
0.37507903 0.80835155 0.02747800
0.65589009 0.51157780 0.85921538
0.14930791 0.20132319 0.58101220
position of ions in cartesian coordinates (Angst):
4.35927610 0.25808993 10.77551235
-2.39633435 18.28593736 10.77551235
8.89724704 15.88222437 8.04127230
-0.54295470 18.88686561 9.40839232
6.54160983 11.07479839 8.04127230
10.24836913 12.27665488 8.04127230
9.57280809 14.07943963 9.40839232
8.39498948 11.67572664 6.67415227
7.89273192 7.46922890 8.04127230
7.21717088 9.27201365 9.40839232
3.00815401 3.86365942 10.77551235
1.83033541 1.45994643 8.04127230
5.53709471 2.66180292 8.04127230
3.68371506 2.06087468 6.67415227
10.59497610 0.25808993 8.04127230
1.98598600 17.68500911 6.67415227
5.19048774 14.68036787 8.04127230
-1.54746982 10.47387014 9.40839232
2.15928948 11.67572664 9.40839232
0.47921331 5.06551591 8.04127230
-0.19634773 6.86830066 9.40839232
11.09723366 4.46458767 6.67415227
-0.02304425 0.85901818 6.67415227
8.22168600 17.68500911 9.40839232
5.86604878 12.87758313 9.40839232
3.51041157 8.07015715 9.40839232
2.33259297 5.66644416 6.67415227
1.15477436 3.26273117 9.40839232
0.13260635 17.08408086 8.04127230
-1.04521226 14.68036787 10.77551235
-1.72077331 16.48315262 6.67415227
7.71942844 13.47851138 10.77551235
9.07055053 9.87294189 10.77551235
5.36379122 8.67108540 10.77551235
4.18597262 6.26737241 8.04127230
6.71491331 5.06551591 10.77551235
6.03935227 6.86830066 6.67415227
4.86153366 4.46458767 9.40839232
3.83936565 18.28593736 8.04127230
6.21265575 0.85901818 9.40839232
6.36830635 17.08408086 10.77551235
5.69274530 18.88686561 6.67415227
2.66154704 15.88222437 10.77551235
1.48372844 13.47851138 8.04127230
0.80816739 15.28129612 9.40839232
4.51492669 16.48315262 9.40839232
4.01266913 12.27665488 10.77551235
3.33710809 14.07943963 6.67415227
0.30590983 11.07479839 10.77551235
-0.36965122 12.87758313 6.67415227
-0.87190878 8.67108540 8.04127230
2.83485053 9.87294189 8.04127230
1.65703192 7.46922890 10.77551235
0.98147088 9.27201365 6.67415227
10.42167262 6.26737241 10.77551235
9.74611157 8.07015715 6.67415227
9.24385401 3.86365942 8.04127230
8.56829297 5.66644416 9.40839232
11.77279471 2.66180292 10.77551235
8.06603541 1.45994643 10.77551235
7.39047436 3.26273117 6.67415227
9.91941506 2.06087468 9.40839232
7.04386739 15.28129612 6.67415227
4.68823018 10.47387014 6.67415227
0.77072317 14.14876482 24.14396298
2.04125528 15.46274857 14.07770887
1.75943051 4.30314469 23.26462187
8.57937375 14.60760267 12.47111589
3.31381904 13.48982133 10.18296449
2.83300925 13.53612530 2.40267332
10.54624633 9.34553457 28.16947234
8.04083866 14.73888598 20.97302726
2.99098671 3.92560252 21.29194762
6.37254674 13.02125498 8.07880984
11.91812269 0.75740746 28.49219984
2.93314050 16.44190663 11.89692100
5.19214329 6.63179472 32.33060796
8.82420245 4.34495487 8.04607859
6.60015676 11.29026857 24.72027498
10.93880227 1.28619951 24.40942182
1.01962573 16.61065382 19.76939365
10.61470998 3.15842253 23.97035934
-0.71703445 15.53347484 30.15823748
2.14668079 0.54576976 23.60720844
-1.03623743 9.96880004 29.21037945
1.04578799 12.07704325 1.49431155
6.33668019 2.14473734 24.72084148
5.25425262 9.89693306 24.89515105
7.20805374 2.76898083 32.37954988
2.89279275 0.16312885 7.92443658
1.99682195 8.83947549 6.49500467
2.28567191 2.18302483 5.31271529
7.72451573 14.07296402 2.06707725
2.14461041 3.59929118 30.33340515
6.85258721 14.89730028 12.23760416
6.11081886 8.99413865 17.05622554
10.43129079 12.74904640 22.39854011
-0.00411205 5.69118356 30.24734328
8.34431147 5.41561383 18.57291712
2.26207097 15.45259317 14.76555383
3.18210557 16.29978604 16.31882601
6.86191271 17.08836966 17.63880606
5.17395618 0.65145410 16.44593735
6.55998199 11.00069769 23.98127837
3.94108938 5.14394657 14.10278789
8.54363848 15.64739468 7.58639514
10.65501735 10.23277388 1.92729401
6.33170587 16.88944030 10.83469422
9.37948205 5.43344765 7.60947815
-0.35317610 9.11930018 27.96032096
7.27309116 6.48430251 28.19899832
1.34537928 11.85212513 4.90212562
9.98008270 0.84459148 10.06666058
1.13780227 4.44366863 17.33325697
4.00716268 5.75141907 30.95379681
4.64646407 17.94765764 10.76434426
10.06086557 6.64802478 9.47384534
-1.84030861 19.04476724 1.12230308
2.76826526 14.04359180 19.51884981
5.85180738 16.68954676 17.29631146
5.08057809 0.18738058 16.41091520
5.27395234 14.01732980 16.16032064
9.52821736 9.33721830 26.16452109
1.37701287 17.63547109 15.97888051
2.51461951 4.16561730 5.09902631
3.59194167 5.42783065 0.30135480
4.41678246 3.50533811 12.30941735
2.10159845 2.65869867 15.84780593
3.59581947 4.07297648 30.83777567
3.40773466 8.36280536 13.57188003
3.66993839 17.89274126 19.60283581
4.55313434 9.32150206 19.52997994
6.88227253 16.28061999 9.99434373
4.11849378 4.40242053 26.29186119
5.21368253 13.39876599 15.37787403
0.32022775 17.71773461 6.84520452
7.92556725 9.81217661 21.79522932
6.16517232 15.47051256 26.12729118
7.90917878 16.50263538 25.77330417
-1.49034353 10.82808648 29.81859013
10.13655671 2.37266086 19.68858807
0.88752670 13.71748449 21.24729359
-1.92748348 18.11300232 21.58185190
0.35930175 2.77820282 1.49021936
0.71552448 9.67917147 7.58462821
6.85872434 6.51643457 0.93973191
-0.56362273 15.06692896 14.64661507
3.85455184 18.73401523 9.93599345
5.34252431 3.43191218 21.79776075
0.34590619 6.87338634 29.10804670
8.11825527 4.75423066 9.66520895
-1.78916829 17.05317546 2.21084663
0.81961165 15.49726935 30.19747192
3.28761599 0.36427059 13.45245986
0.88668821 12.75057767 15.58320847
2.58713355 9.35422640 6.64425485
5.36766251 16.07304380 10.43931540
8.03181148 18.78335442 15.45148916
5.03548870 14.26068516 18.62439865
4.38730639 4.06952494 1.38801981
1.21397912 16.39557593 2.85954715
-0.80364981 11.37559499 15.80851161
2.81578136 15.47366412 14.58543718
9.07304376 8.20849776 12.21820654
2.36268314 9.38499335 14.93122314
0.85918886 9.33321122 23.77313367
4.01412947 3.81271532 14.74920473
7.18006247 11.65698921 15.34887791
6.25589780 1.63982166 25.81480266
10.15777047 9.81532720 21.42918011
2.98135692 15.32825467 18.56829606
8.49992715 2.52529664 5.21914487
2.23116656 17.24931248 5.69744376
4.56651197 10.01776868 22.13622142
0.82449109 10.44788716 20.09203213
-1.22299470 13.23324343 23.17085738
7.39558020 10.87876232 0.43129670
5.99173307 7.68769757 11.49415276
8.92861411 19.05818958 24.81936546
3.63865530 17.68265463 16.89037525
-2.04966269 13.71471387 14.28847009
7.22957250 0.14317649 12.91847860
0.04315028 16.42168602 19.73758006
3.95025053 17.38605663 4.60420814
10.57489825 0.50235871 8.12782278
0.48464048 18.53546526 0.24723383
6.44723055 16.05138403 21.85646972
-0.30204593 15.08444626 1.42509623
10.22873186 13.11682603 21.27125794
1.26366235 10.07627563 31.97304126
1.48478361 12.40143393 10.07767060
2.66701175 16.18131645 18.73532191
-0.35751095 8.86957594 13.14664601
5.42496220 7.19933328 26.09758455
0.38419711 7.04288291 11.70235506
2.51892324 9.36410989 27.20628564
6.27186859 6.00561652 11.27808485
-0.11122459 7.87849585 9.03265167
3.93551041 7.78905022 31.29335155
3.15721695 11.96810371 24.86496464
4.10616261 2.92857661 21.27583383
0.37481627 16.48983455 10.31411074
5.10382987 18.24365739 6.05146841
3.96555617 16.54759366 27.58903936
0.32620013 17.89052638 6.99891538
1.37367267 16.21750868 29.54343918
0.32413870 1.96473500 7.67077386
3.32476334 10.70221403 30.91514623
3.85152661 7.95780107 2.00464689
3.98412725 16.25816469 14.68584558
1.14417655 6.23964510 7.10860418
4.65279738 3.78185145 21.28244272
9.55539521 4.51925618 17.41205181
3.68422957 7.72745479 27.07648022
3.58218609 2.67302422 17.11890625
-2.33183508 15.55891420 19.00153249
8.32133872 1.07971288 18.07087512
9.70025772 12.99633251 22.73309514
2.11268327 4.80355812 5.43206771
7.23292439 9.85598379 9.62922986
2.21321706 15.54436097 0.89927251
6.62014310 9.83748963 28.11954174
1.24827423 3.87138534 19.01478627
--------------------------------------------------------------------------------------------------------
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 2095740. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30603. 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 2377 (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 : 2800
total energy-change (2. order) : 0.1430584E+05 (-0.3856053E+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 = 213318.07938428
-Hartree energ DENC = -300184.52474690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.45410716
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.02963375
eigenvalues EBANDS = -6356.71634713
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14305.84164171 eV
energy without entropy = 14305.87127546 energy(sigma->0) = 14305.85151962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.9424637E+04 (-0.9095593E+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 = 213318.07938428
-Hartree energ DENC = -300184.52474690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.45410716
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.01675058
eigenvalues EBANDS = -15781.39996297
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4881.20441020 eV
energy without entropy = 4881.18765962 energy(sigma->0) = 4881.19882667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.2380199E+04 (-0.2294529E+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 = 213318.07938428
-Hartree energ DENC = -300184.52474690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.45410716
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.01034622
eigenvalues EBANDS = -18161.59227241
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2501.00569640 eV
energy without entropy = 2500.99535018 energy(sigma->0) = 2501.00224766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3724
total energy-change (2. order) :-0.3846073E+03 (-0.3482189E+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 = 213318.07938428
-Hartree energ DENC = -300184.52474690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.45410716
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.08830759
eigenvalues EBANDS = -18546.10093623
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2116.39837877 eV
energy without entropy = 2116.48668636 energy(sigma->0) = 2116.42781463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4108
total energy-change (2. order) :-0.5017428E+02 (-0.4378305E+02)
number of electron 1080.0002259 magnetization
augmentation part 328.5736305 magnetization
Broyden mixing:
rms(total) = 0.51021E+03 rms(broyden)= 0.51021E+03
rms(prec ) = 0.51022E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300184.52474690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.45410716
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.20331144
eigenvalues EBANDS = -18596.56683382
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2066.22410021 eV
energy without entropy = 2066.02078877 energy(sigma->0) = 2066.15632973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.1271550E+03 (-0.2336354E+03)
number of electron 1080.0002159 magnetization
augmentation part 305.3550576 magnetization
Broyden mixing:
rms(total) = 0.10572E+03 rms(broyden)= 0.10572E+03
rms(prec ) = 0.10598E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301465.09043042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3239.21401339
PAW double counting = 47833681.45675914-47848350.83777890
entropy T*S EENTRO = 0.02974707
eigenvalues EBANDS = -17324.37998120
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1939.06913516 eV
energy without entropy = 1939.03938809 energy(sigma->0) = 1939.05921947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.9794041E+03 (-0.1120143E+04)
number of electron 1080.0002281 magnetization
augmentation part 329.2565776 magnetization
Broyden mixing:
rms(total) = 0.10359E+03 rms(broyden)= 0.10359E+03
rms(prec ) = 0.10479E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
1.3923 0.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -303856.78164727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3169.39729057
PAW double counting = 53739476.58103427-53754289.16571347
entropy T*S EENTRO = 0.02864856
eigenvalues EBANDS = -15699.07137245
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 959.66504629 eV
energy without entropy = 959.63639773 energy(sigma->0) = 959.65549677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.5331320E+03 (-0.3191468E+04)
number of electron 1080.0002176 magnetization
augmentation part 304.8745017 magnetization
Broyden mixing:
rms(total) = 0.14625E+03 rms(broyden)= 0.14624E+03
rms(prec ) = 0.14781E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
1.4285 0.4589 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -293544.26911281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.54974222
PAW double counting = 67245760.48425484-67260473.64764692
entropy T*S EENTRO = 0.03242182
eigenvalues EBANDS = -26656.29340139
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.53306385 eV
energy without entropy = 426.50064203 energy(sigma->0) = 426.52225657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3476
total energy-change (2. order) : 0.1847715E+04 (-0.5884734E+03)
number of electron 1080.0002141 magnetization
augmentation part 314.9664695 magnetization
Broyden mixing:
rms(total) = 0.63372E+02 rms(broyden)= 0.63372E+02
rms(prec ) = 0.64123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.4652 0.5193 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -298901.01616970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3155.27038524
PAW double counting = 69913974.31284213-69928778.79197294
entropy T*S EENTRO = 0.00882062
eigenvalues EBANDS = -19334.21270158
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2274.24800986 eV
energy without entropy = 2274.23918924 energy(sigma->0) = 2274.24506966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.7954586E+02 (-0.4421220E+03)
number of electron 1080.0002212 magnetization
augmentation part 324.3781727 magnetization
Broyden mixing:
rms(total) = 0.41678E+02 rms(broyden)= 0.41676E+02
rms(prec ) = 0.41866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7569
1.7301 0.6914 0.6914 0.3357 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300714.43401102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3170.13479344
PAW double counting = 71647334.58811057-71662178.14488775
entropy T*S EENTRO = -0.01940137
eigenvalues EBANDS = -17417.00753897
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2353.79387099 eV
energy without entropy = 2353.81327236 energy(sigma->0) = 2353.80033811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.2575165E+03 (-0.5162453E+03)
number of electron 1080.0002285 magnetization
augmentation part 321.6824598 magnetization
Broyden mixing:
rms(total) = 0.43372E+02 rms(broyden)= 0.43370E+02
rms(prec ) = 0.44692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.6178 1.0674 0.7102 0.3582 0.3582 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -302590.57900455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3219.16926319
PAW double counting = 78523982.52291420-78538879.52272019
entropy T*S EENTRO = -0.05922505
eigenvalues EBANDS = -15793.93062349
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.27741020 eV
energy without entropy = 2096.33663525 energy(sigma->0) = 2096.29715188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.1359917E+04 (-0.1166391E+04)
number of electron 1080.0002209 magnetization
augmentation part 317.8448602 magnetization
Broyden mixing:
rms(total) = 0.64625E+02 rms(broyden)= 0.64624E+02
rms(prec ) = 0.67752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
2.3702 1.2218 0.3994 0.3994 0.5141 0.3411 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -304242.24188650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.47957415
PAW double counting = 85067893.00996517-85082835.56402594
entropy T*S EENTRO = -0.00597113
eigenvalues EBANDS = -15444.99378385
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.36067799 eV
energy without entropy = 736.36664912 energy(sigma->0) = 736.36266837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) : 0.1069997E+04 (-0.7647041E+03)
number of electron 1080.0002243 magnetization
augmentation part 331.6142447 magnetization
Broyden mixing:
rms(total) = 0.72645E+02 rms(broyden)= 0.72644E+02
rms(prec ) = 0.74131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
2.2945 1.2304 0.5697 0.4158 0.4158 0.3046 0.3046 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -302650.86907434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.74505306
PAW double counting = 82164985.16468602-82179916.53096841
entropy T*S EENTRO = 0.00505490
eigenvalues EBANDS = -15945.83408732
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1806.35747001 eV
energy without entropy = 1806.35241511 energy(sigma->0) = 1806.35578504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.2079376E+03 (-0.2356595E+03)
number of electron 1080.0002294 magnetization
augmentation part 332.5834879 magnetization
Broyden mixing:
rms(total) = 0.64034E+02 rms(broyden)= 0.64033E+02
rms(prec ) = 0.65937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
2.3939 1.1533 0.5608 0.4722 0.4722 0.2907 0.2907 0.2238 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -302674.72182856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3177.58655851
PAW double counting = 81096717.62990102-81111643.74451411
entropy T*S EENTRO = 0.04876731
eigenvalues EBANDS = -16137.05578626
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1598.41990400 eV
energy without entropy = 1598.37113669 energy(sigma->0) = 1598.40364823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2991157E+03 (-0.2177434E+02)
number of electron 1080.0002267 magnetization
augmentation part 330.6314311 magnetization
Broyden mixing:
rms(total) = 0.56892E+02 rms(broyden)= 0.56892E+02
rms(prec ) = 0.58127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6190
2.4201 1.1327 0.5596 0.4785 0.4785 0.2882 0.2882 0.2234 0.2234 0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301817.45410900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3177.38842404
PAW double counting = 82460728.93999049-82475650.20988318
entropy T*S EENTRO = 0.11320309
eigenvalues EBANDS = -16699.91882626
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1897.53560525 eV
energy without entropy = 1897.42240216 energy(sigma->0) = 1897.49787089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.2216591E+02 (-0.4961231E+01)
number of electron 1080.0002246 magnetization
augmentation part 332.4833571 magnetization
Broyden mixing:
rms(total) = 0.55699E+02 rms(broyden)= 0.55699E+02
rms(prec ) = 0.57041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5692
2.4125 1.1382 0.5603 0.4803 0.4803 0.2875 0.2875 0.2264 0.2264 0.1145
0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301848.99123040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3178.72483134
PAW double counting = 82945613.19578543-82960536.75108400
entropy T*S EENTRO = -0.18167200
eigenvalues EBANDS = -16644.97191686
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1919.70151958 eV
energy without entropy = 1919.88319159 energy(sigma->0) = 1919.76207692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.7499552E+00 (-0.4481622E+00)
number of electron 1080.0002242 magnetization
augmentation part 332.5620748 magnetization
Broyden mixing:
rms(total) = 0.55382E+02 rms(broyden)= 0.55382E+02
rms(prec ) = 0.56729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
2.4334 1.1815 0.5815 0.5016 0.5016 0.2632 0.2632 0.2011 0.2011 0.1288
0.1288 0.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301847.70711718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3178.76642695
PAW double counting = 82957866.59441020-82972790.17243356
entropy T*S EENTRO = -0.18091657
eigenvalues EBANDS = -16645.52570117
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1920.45147474 eV
energy without entropy = 1920.63239132 energy(sigma->0) = 1920.51178027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.5219438E+02 (-0.1489112E+01)
number of electron 1080.0002244 magnetization
augmentation part 333.0880982 magnetization
Broyden mixing:
rms(total) = 0.56548E+02 rms(broyden)= 0.56548E+02
rms(prec ) = 0.58024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5594
2.5968 1.1659 0.6028 0.6028 0.5726 0.3119 0.3119 0.2992 0.2992 0.1439
0.1439 0.1328 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301979.57316663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3177.48480250
PAW double counting = 82747306.64328331-82762232.69870226
entropy T*S EENTRO = -0.14732911
eigenvalues EBANDS = -16562.12859659
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1868.25709729 eV
energy without entropy = 1868.40442640 energy(sigma->0) = 1868.30620700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.4780441E+02 (-0.2208919E+02)
number of electron 1080.0002281 magnetization
augmentation part 329.5187293 magnetization
Broyden mixing:
rms(total) = 0.49738E+02 rms(broyden)= 0.49737E+02
rms(prec ) = 0.50447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
2.7678 1.0789 0.7225 0.7225 0.6167 0.3521 0.3521 0.2879 0.2879 0.2449
0.1472 0.1300 0.1300 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301195.13796552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3170.08681510
PAW double counting = 84073445.50395164-84088370.85323155
entropy T*S EENTRO = -0.13007884
eigenvalues EBANDS = -17292.08478514
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1916.06151177 eV
energy without entropy = 1916.19159061 energy(sigma->0) = 1916.10487138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3268576E+02 (-0.1013686E+02)
number of electron 1080.0002325 magnetization
augmentation part 329.6541595 magnetization
Broyden mixing:
rms(total) = 0.46744E+02 rms(broyden)= 0.46743E+02
rms(prec ) = 0.47548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5543
2.7440 1.0475 0.8092 0.8092 0.6322 0.3790 0.3790 0.2916 0.2916 0.2450
0.1649 0.1649 0.1334 0.1334 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301201.75253276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3166.90829395
PAW double counting = 85703237.84710813-85718164.86781096
entropy T*S EENTRO = -0.06798670
eigenvalues EBANDS = -17313.36812677
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1883.37575096 eV
energy without entropy = 1883.44373767 energy(sigma->0) = 1883.39841320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.1302468E+02 (-0.6385409E+01)
number of electron 1080.0002277 magnetization
augmentation part 329.2629054 magnetization
Broyden mixing:
rms(total) = 0.43565E+02 rms(broyden)= 0.43564E+02
rms(prec ) = 0.44257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.5881 0.9733 0.9733 0.9981 0.6735 0.4534 0.4534 0.3136 0.3136 0.2608
0.2608 0.1578 0.1578 0.1352 0.1352 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300984.74606954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3163.98132147
PAW double counting = 86222499.51083425-86237424.48375195
entropy T*S EENTRO = -0.15586923
eigenvalues EBANDS = -17542.43220238
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1870.35106871 eV
energy without entropy = 1870.50693794 energy(sigma->0) = 1870.40302512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.2091510E+01 (-0.6758680E+01)
number of electron 1080.0002273 magnetization
augmentation part 330.5304386 magnetization
Broyden mixing:
rms(total) = 0.38329E+02 rms(broyden)= 0.38329E+02
rms(prec ) = 0.38921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
2.4907 1.1024 1.1024 1.0930 0.5866 0.5137 0.5137 0.3254 0.3254 0.2819
0.2575 0.2575 0.1341 0.1341 0.1589 0.1589 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300672.89483620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.70289165
PAW double counting = 86585044.68383271-86599965.84808481
entropy T*S EENTRO = 0.02492000
eigenvalues EBANDS = -17856.08597092
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1868.25955850 eV
energy without entropy = 1868.23463850 energy(sigma->0) = 1868.25125183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.3138665E+01 (-0.6810793E+01)
number of electron 1080.0002305 magnetization
augmentation part 327.8755723 magnetization
Broyden mixing:
rms(total) = 0.32838E+02 rms(broyden)= 0.32837E+02
rms(prec ) = 0.33198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5551
2.5177 1.1464 1.1464 1.1231 0.5491 0.5491 0.5483 0.3379 0.3379 0.0888
0.2799 0.2799 0.2499 0.2499 0.1343 0.1343 0.1594 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300032.50217551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.02113419
PAW double counting = 86477892.22166531-86492801.82760695
entropy T*S EENTRO = -0.17021999
eigenvalues EBANDS = -18503.02138010
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1871.39822305 eV
energy without entropy = 1871.56844303 energy(sigma->0) = 1871.45496304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.8961158E+01 (-0.3049373E+01)
number of electron 1080.0002221 magnetization
augmentation part 328.9568136 magnetization
Broyden mixing:
rms(total) = 0.31649E+02 rms(broyden)= 0.31649E+02
rms(prec ) = 0.32061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5646
2.7559 1.2024 1.2024 1.0760 0.6109 0.6109 0.5005 0.3752 0.3752 0.3191
0.3191 0.2758 0.2758 0.0888 0.1343 0.1343 0.1599 0.1599 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300016.48358604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3157.09528176
PAW double counting = 86376912.42774597-86391822.92237344
entropy T*S EENTRO = 0.00033908
eigenvalues EBANDS = -18526.35714790
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1862.43706550 eV
energy without entropy = 1862.43672642 energy(sigma->0) = 1862.43695247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.2452146E+02 (-0.5216447E+01)
number of electron 1080.0002247 magnetization
augmentation part 326.5752990 magnetization
Broyden mixing:
rms(total) = 0.29116E+02 rms(broyden)= 0.29116E+02
rms(prec ) = 0.29513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
2.9753 1.2403 1.2403 0.9708 0.7160 0.7160 0.4443 0.4443 0.4685 0.3349
0.3349 0.0888 0.2802 0.2802 0.2655 0.1343 0.1343 0.1618 0.1618 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299687.02071138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.23004588
PAW double counting = 87250882.50059783-87265794.76649967
entropy T*S EENTRO = 0.02534770
eigenvalues EBANDS = -18831.68705745
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1886.95852900 eV
energy without entropy = 1886.93318130 energy(sigma->0) = 1886.95007976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.3963839E+02 (-0.5886986E+01)
number of electron 1080.0002283 magnetization
augmentation part 327.2382777 magnetization
Broyden mixing:
rms(total) = 0.26543E+02 rms(broyden)= 0.26542E+02
rms(prec ) = 0.26992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
3.0205 1.3310 1.3310 0.8977 0.7664 0.7664 0.4862 0.4862 0.3376 0.3376
0.3621 0.3549 0.3549 0.0888 0.2310 0.2310 0.1342 0.1342 0.1576 0.1576
0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299438.37008949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3164.16597830
PAW double counting = 87964871.80860606-87979785.91456436
entropy T*S EENTRO = 0.06425288
eigenvalues EBANDS = -19043.83407246
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1926.59691701 eV
energy without entropy = 1926.53266412 energy(sigma->0) = 1926.57549938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.9087873E+02 (-0.4556982E+01)
number of electron 1080.0002250 magnetization
augmentation part 324.2401519 magnetization
Broyden mixing:
rms(total) = 0.26516E+02 rms(broyden)= 0.26515E+02
rms(prec ) = 0.26962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
3.0600 1.3545 1.3545 0.8625 0.7949 0.7949 0.4955 0.4955 0.3394 0.3394
0.3864 0.3864 0.0888 0.3099 0.2370 0.2370 0.1343 0.1343 0.1555 0.1555
0.1288 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299288.34040814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3171.35805300
PAW double counting = 88475738.09110203-88490651.70458543
entropy T*S EENTRO = 0.03993767
eigenvalues EBANDS = -19110.64525811
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2017.47564709 eV
energy without entropy = 2017.43570942 energy(sigma->0) = 2017.46233454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.2389746E+02 (-0.1888001E+01)
number of electron 1080.0002270 magnetization
augmentation part 324.1701700 magnetization
Broyden mixing:
rms(total) = 0.25990E+02 rms(broyden)= 0.25989E+02
rms(prec ) = 0.26387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
3.0681 1.3613 1.3613 0.8616 0.7920 0.7920 0.4967 0.4967 0.3384 0.3384
0.3859 0.3859 0.3094 0.0888 0.2338 0.2338 0.1342 0.1342 0.1565 0.1565
0.1419 0.0882 0.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299351.67308490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3173.23361803
PAW double counting = 88760409.55242392-88775324.55689843
entropy T*S EENTRO = 0.08801893
eigenvalues EBANDS = -19023.94777312
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2041.37311051 eV
energy without entropy = 2041.28509158 energy(sigma->0) = 2041.34377086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1212541E+02 (-0.5501740E+00)
number of electron 1080.0002219 magnetization
augmentation part 323.3448617 magnetization
Broyden mixing:
rms(total) = 0.26150E+02 rms(broyden)= 0.26150E+02
rms(prec ) = 0.26556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
2.9978 1.3269 1.3269 0.8628 0.8214 0.8214 0.4951 0.4951 0.3901 0.3901
0.3308 0.3308 0.2917 0.2917 0.0888 0.2870 0.2398 0.2398 0.1343 0.1343
0.1572 0.1572 0.1365 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299373.51680315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.21036191
PAW double counting = 88894019.56237227-88908934.78586121
entropy T*S EENTRO = 0.06374529
eigenvalues EBANDS = -18990.71210271
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2053.49851848 eV
energy without entropy = 2053.43477319 energy(sigma->0) = 2053.47727005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1807959E+02 (-0.1450613E+01)
number of electron 1080.0002272 magnetization
augmentation part 322.9470736 magnetization
Broyden mixing:
rms(total) = 0.28607E+02 rms(broyden)= 0.28606E+02
rms(prec ) = 0.29134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5160
3.0055 1.3397 1.3397 0.8614 0.8145 0.8145 0.4955 0.4955 0.3819 0.3819
0.3290 0.3290 0.2758 0.2758 0.2999 0.2402 0.2402 0.0888 0.1343 0.1343
0.1576 0.1576 0.1368 0.0765 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299226.81503564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.30155693
PAW double counting = 88676327.36545891-88691238.30472526
entropy T*S EENTRO = 0.09268825
eigenvalues EBANDS = -19160.89781871
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2035.41893055 eV
energy without entropy = 2035.32624230 energy(sigma->0) = 2035.38803446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.5805645E+01 (-0.2013658E+00)
number of electron 1080.0002266 magnetization
augmentation part 322.9010526 magnetization
Broyden mixing:
rms(total) = 0.28958E+02 rms(broyden)= 0.28958E+02
rms(prec ) = 0.29496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5111
2.9671 1.3433 1.3433 0.8556 0.8069 0.8069 0.4931 0.4931 0.3321 0.3321
0.3321 0.3321 0.3599 0.3599 0.3335 0.0888 0.2397 0.2397 0.2091 0.2091
0.1343 0.1343 0.1583 0.1583 0.1376 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299197.55248617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.91001580
PAW double counting = 88666785.51761028-88681696.08575842
entropy T*S EENTRO = 0.09597386
eigenvalues EBANDS = -19195.94887606
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2029.61328540 eV
energy without entropy = 2029.51731153 energy(sigma->0) = 2029.58129411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3380
total energy-change (2. order) : 0.1451665E+02 (-0.2130794E+00)
number of electron 1080.0002289 magnetization
augmentation part 322.4470053 magnetization
Broyden mixing:
rms(total) = 0.28596E+02 rms(broyden)= 0.28596E+02
rms(prec ) = 0.29170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4923
2.9671 1.3433 1.3433 0.8556 0.8069 0.8069 0.4930 0.4930 0.3325 0.3325
0.3321 0.3321 0.3599 0.3599 0.3334 0.0888 0.2397 0.2397 0.2092 0.2092
0.1343 0.1343 0.1583 0.1583 0.1376 0.0009 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299237.81713525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.39959241
PAW double counting = 88610241.30141217-88625151.40544635
entropy T*S EENTRO = -0.07747789
eigenvalues EBANDS = -19141.94781096
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2044.12994021 eV
energy without entropy = 2044.20741810 energy(sigma->0) = 2044.15576618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.2833853E+01 (-0.1783658E+00)
number of electron 1080.0002266 magnetization
augmentation part 322.8784152 magnetization
Broyden mixing:
rms(total) = 0.28102E+02 rms(broyden)= 0.28102E+02
rms(prec ) = 0.28659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4925
2.9755 1.3438 1.3438 0.8620 0.8107 0.8107 0.4066 0.4959 0.4959 0.3555
0.3555 0.3327 0.3327 0.3616 0.3616 0.3353 0.0888 0.2386 0.2386 0.1994
0.1994 0.1343 0.1343 0.1590 0.1590 0.1379 0.0891 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299249.26149768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.56095326
PAW double counting = 88624973.17512652-88639883.33237121
entropy T*S EENTRO = 0.17664795
eigenvalues EBANDS = -19128.03187145
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2046.96379349 eV
energy without entropy = 2046.78714554 energy(sigma->0) = 2046.90491084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.1325863E+02 (-0.5585439E-01)
number of electron 1080.0002263 magnetization
augmentation part 323.0854868 magnetization
Broyden mixing:
rms(total) = 0.28304E+02 rms(broyden)= 0.28304E+02
rms(prec ) = 0.28863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
2.9745 1.3412 1.3412 0.8615 0.8118 0.8118 0.4958 0.4958 0.2493 0.3369
0.3369 0.3324 0.3324 0.3643 0.3643 0.3309 0.0888 0.2390 0.2390 0.1942
0.1942 0.1343 0.1343 0.1590 0.1590 0.1380 0.1305 0.0354 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299209.36498745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.49640422
PAW double counting = 88611909.18752694-88626819.29571663
entropy T*S EENTRO = 0.10297533
eigenvalues EBANDS = -19180.09784468
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2033.70516381 eV
energy without entropy = 2033.60218848 energy(sigma->0) = 2033.67083870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1113793E+02 (-0.6367046E-01)
number of electron 1080.0002262 magnetization
augmentation part 322.9474200 magnetization
Broyden mixing:
rms(total) = 0.27948E+02 rms(broyden)= 0.27948E+02
rms(prec ) = 0.28518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
2.9273 1.2927 1.2927 0.7904 0.7904 0.8600 0.8600 0.8618 0.5019 0.5019
0.3790 0.3790 0.3341 0.3341 0.3639 0.3639 0.0888 0.3192 0.2360 0.2360
0.2296 0.2296 0.1343 0.1343 0.1597 0.1597 0.1384 0.1504 0.0373 0.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299250.14134197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.56524031
PAW double counting = 88636276.69452226-88651187.04220615
entropy T*S EENTRO = 0.15445082
eigenvalues EBANDS = -19129.06438231
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2044.84308903 eV
energy without entropy = 2044.68863821 energy(sigma->0) = 2044.79160542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.7209640E+01 (-0.1084212E+01)
number of electron 1080.0002297 magnetization
augmentation part 321.8714669 magnetization
Broyden mixing:
rms(total) = 0.27615E+02 rms(broyden)= 0.27614E+02
rms(prec ) = 0.28203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4909
2.9267 1.2887 1.2887 0.8022 0.8022 0.8625 0.8625 0.8617 0.5021 0.5021
0.3808 0.3808 0.3341 0.3341 0.3638 0.3638 0.3178 0.0888 0.2369 0.2369
0.2294 0.2294 0.1343 0.1343 0.1596 0.1596 0.1494 0.1383 0.0203 0.0373
0.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299274.07991620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3178.16441941
PAW double counting = 88239040.33463991-88253949.02594636
entropy T*S EENTRO = 0.01361325
eigenvalues EBANDS = -19102.03088674
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2052.05272934 eV
energy without entropy = 2052.03911609 energy(sigma->0) = 2052.04819159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) : 0.1454994E+01 (-0.1550080E+00)
number of electron 1080.0002288 magnetization
augmentation part 321.9024868 magnetization
Broyden mixing:
rms(total) = 0.27546E+02 rms(broyden)= 0.27546E+02
rms(prec ) = 0.28129E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
2.9165 1.2437 1.2437 0.8831 0.8831 0.8634 0.8634 0.8749 0.5008 0.5008
0.3910 0.3910 0.3713 0.3713 0.3350 0.3350 0.0888 0.3084 0.2321 0.2321
0.2314 0.2314 0.1343 0.1343 0.1599 0.1599 0.1535 0.1384 0.1488 0.1488
0.0885 0.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299283.30091490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3178.51324604
PAW double counting = 88220264.39166686-88235173.18407159
entropy T*S EENTRO = 0.01110175
eigenvalues EBANDS = -19091.60011111
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2053.50772314 eV
energy without entropy = 2053.49662139 energy(sigma->0) = 2053.50402256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.5800688E+01 (-0.6385722E+00)
number of electron 1080.0002326 magnetization
augmentation part 320.6086925 magnetization
Broyden mixing:
rms(total) = 0.28456E+02 rms(broyden)= 0.28455E+02
rms(prec ) = 0.29090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
2.8821 1.1683 1.1683 1.0844 1.0844 0.9065 0.9065 0.8846 0.4801 0.4801
0.4619 0.4619 0.3349 0.3349 0.0888 0.3565 0.3389 0.3389 0.2247 0.2247
0.2458 0.2458 0.2377 0.2377 0.1343 0.1343 0.1596 0.1596 0.1446 0.1446
0.1369 0.0372 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299255.24597122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3178.78533720
PAW double counting = 88034044.55912261-88048952.67384896
entropy T*S EENTRO = -0.05486240
eigenvalues EBANDS = -19126.33954811
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2047.70703522 eV
energy without entropy = 2047.76189762 energy(sigma->0) = 2047.72532268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2491344E+02 (-0.2426009E+01)
number of electron 1080.0002292 magnetization
augmentation part 322.3876375 magnetization
Broyden mixing:
rms(total) = 0.27897E+02 rms(broyden)= 0.27897E+02
rms(prec ) = 0.28488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4904
2.8974 1.2584 1.2584 1.0522 1.0522 0.9087 0.9087 0.8769 0.5016 0.5016
0.4798 0.4798 0.3347 0.3347 0.3533 0.3426 0.3426 0.0888 0.2666 0.2666
0.2321 0.2321 0.2357 0.2357 0.1343 0.1343 0.1590 0.1590 0.1435 0.1392
0.0372 0.1195 0.1195 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299216.78925464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3178.68269464
PAW double counting = 87564021.17493325-87578928.24924119
entropy T*S EENTRO = 0.02363990
eigenvalues EBANDS = -19190.72598313
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2022.79359493 eV
energy without entropy = 2022.76995503 energy(sigma->0) = 2022.78571496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.1578981E+01 (-0.2393459E+00)
number of electron 1080.0002286 magnetization
augmentation part 322.6949272 magnetization
Broyden mixing:
rms(total) = 0.27933E+02 rms(broyden)= 0.27933E+02
rms(prec ) = 0.28491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
2.8921 1.3883 1.3883 1.0258 1.0258 0.9150 0.9150 0.8741 0.5123 0.5123
0.4886 0.4886 0.3290 0.3290 0.3080 0.3080 0.3539 0.3539 0.0888 0.3354
0.2269 0.2269 0.2358 0.2358 0.1343 0.1343 0.1593 0.1593 0.1370 0.1396
0.1396 0.1289 0.1289 0.0372 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299209.39783804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3179.03564574
PAW double counting = 87490317.73138368-87505225.00952126
entropy T*S EENTRO = -0.08023803
eigenvalues EBANDS = -19199.74162423
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2021.21461395 eV
energy without entropy = 2021.29485198 energy(sigma->0) = 2021.24135996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) : 0.3956289E+01 (-0.1026168E+01)
number of electron 1080.0002260 magnetization
augmentation part 320.7786983 magnetization
Broyden mixing:
rms(total) = 0.28965E+02 rms(broyden)= 0.28964E+02
rms(prec ) = 0.29562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4843
2.9018 1.4360 1.4360 1.0260 1.0260 0.9322 0.9322 0.8531 0.5176 0.5176
0.4916 0.4916 0.3226 0.3226 0.3295 0.3295 0.3486 0.3486 0.3451 0.0888
0.2337 0.2337 0.2342 0.2342 0.1343 0.1343 0.1434 0.1434 0.1598 0.1598
0.1483 0.1388 0.0372 0.1166 0.0885 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299246.87001419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.22537977
PAW double counting = 87231489.17545488-87246396.33361483
entropy T*S EENTRO = 0.11747536
eigenvalues EBANDS = -19160.82058414
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2025.17090294 eV
energy without entropy = 2025.05342758 energy(sigma->0) = 2025.13174449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.5023221E+00 (-0.1012291E+01)
number of electron 1080.0002275 magnetization
augmentation part 321.1335388 magnetization
Broyden mixing:
rms(total) = 0.28941E+02 rms(broyden)= 0.28941E+02
rms(prec ) = 0.29545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
2.9131 1.5778 1.5778 1.0591 1.0591 0.9130 0.9130 0.8465 0.5610 0.5610
0.4996 0.4996 0.3525 0.3525 0.3324 0.3324 0.3542 0.3542 0.3443 0.0888
0.2456 0.2456 0.2310 0.2310 0.1733 0.1733 0.1343 0.1343 0.1601 0.1601
0.0372 0.1513 0.1386 0.0886 0.1040 0.1042 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299261.77975846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3181.66850891
PAW double counting = 87218758.22258371-87233665.77875432
entropy T*S EENTRO = -0.02385088
eigenvalues EBANDS = -19145.31230998
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2025.67322505 eV
energy without entropy = 2025.69707593 energy(sigma->0) = 2025.68117534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.9743093E+01 (-0.3479475E+00)
number of electron 1080.0002297 magnetization
augmentation part 321.0209037 magnetization
Broyden mixing:
rms(total) = 0.28236E+02 rms(broyden)= 0.28235E+02
rms(prec ) = 0.28791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
2.9196 1.6002 1.6002 1.0650 1.0650 0.9127 0.9127 0.8447 0.5648 0.5648
0.5009 0.5009 0.3544 0.3544 0.3328 0.3328 0.3560 0.3560 0.3402 0.0888
0.2455 0.2455 0.2311 0.2311 0.1766 0.1766 0.1343 0.1343 0.1600 0.1600
0.1504 0.1386 0.0372 0.0788 0.0788 0.0885 0.1019 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299326.39614329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3183.29184357
PAW double counting = 87067449.07042576-87082357.56488900
entropy T*S EENTRO = -0.14576359
eigenvalues EBANDS = -19071.51596106
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2035.41631848 eV
energy without entropy = 2035.56208207 energy(sigma->0) = 2035.46490634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.2781488E+01 (-0.4178673E+00)
number of electron 1080.0002291 magnetization
augmentation part 320.8906035 magnetization
Broyden mixing:
rms(total) = 0.28109E+02 rms(broyden)= 0.28109E+02
rms(prec ) = 0.28641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4715
2.9247 1.6200 1.6200 1.0678 1.0678 0.9148 0.9148 0.8425 0.5689 0.5689
0.5013 0.5013 0.3555 0.3555 0.3332 0.3332 0.3557 0.3557 0.3403 0.0888
0.2452 0.2452 0.2318 0.2318 0.1806 0.1806 0.1343 0.1343 0.1599 0.1599
0.1490 0.1388 0.1190 0.0372 0.0791 0.0791 0.0886 0.0808 0.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299354.33685448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.01495483
PAW double counting = 87042604.98842666-87057513.86229695
entropy T*S EENTRO = -0.07509921
eigenvalues EBANDS = -19041.20813076
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2038.19780617 eV
energy without entropy = 2038.27290537 energy(sigma->0) = 2038.22283924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.4931995E+00 (-0.1595427E-01)
number of electron 1080.0002289 magnetization
augmentation part 320.8019421 magnetization
Broyden mixing:
rms(total) = 0.28217E+02 rms(broyden)= 0.28217E+02
rms(prec ) = 0.28748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
2.9189 1.6267 1.6267 1.0770 1.0770 0.9097 0.9097 0.8428 0.5673 0.5673
0.5013 0.5013 0.3557 0.3557 0.3331 0.3331 0.3554 0.3554 0.3425 0.0888
0.2457 0.2457 0.2313 0.2313 0.1743 0.1743 0.1375 0.1375 0.1343 0.1343
0.1598 0.1598 0.1470 0.1388 0.0372 0.1247 0.1008 0.1008 0.0886 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299361.84431563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.27001560
PAW double counting = 87029484.61466071-87044393.60382274
entropy T*S EENTRO = -0.04202304
eigenvalues EBANDS = -19033.38031529
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2038.69100569 eV
energy without entropy = 2038.73302874 energy(sigma->0) = 2038.70501338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3081060E+01 (-0.9216708E-01)
number of electron 1080.0002296 magnetization
augmentation part 320.7333276 magnetization
Broyden mixing:
rms(total) = 0.28346E+02 rms(broyden)= 0.28346E+02
rms(prec ) = 0.28882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
2.9159 1.6429 1.6429 1.0879 1.0879 0.9036 0.9036 0.8421 0.5658 0.5658
0.5013 0.5013 0.3534 0.3534 0.3327 0.3327 0.3566 0.3566 0.3428 0.0888
0.2288 0.2288 0.2452 0.2452 0.2304 0.2304 0.1601 0.1601 0.1343 0.1343
0.1598 0.1598 0.1487 0.1384 0.0372 0.0952 0.0952 0.0670 0.1091 0.0885
0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299369.32254207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.32343862
PAW double counting = 86993503.44295041-87008412.38763291
entropy T*S EENTRO = -0.04517802
eigenvalues EBANDS = -19022.91577609
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2041.77206603 eV
energy without entropy = 2041.81724405 energy(sigma->0) = 2041.78712537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.3910296E+01 (-0.8242682E+00)
number of electron 1080.0002276 magnetization
augmentation part 321.2277630 magnetization
Broyden mixing:
rms(total) = 0.28118E+02 rms(broyden)= 0.28118E+02
rms(prec ) = 0.28623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.9132 1.6848 1.6848 1.1016 1.1016 0.8923 0.8923 0.8490 0.5759 0.5759
0.5011 0.5011 0.3877 0.3877 0.3654 0.3654 0.3334 0.3334 0.3313 0.3313
0.3334 0.0888 0.2405 0.2405 0.2303 0.2303 0.1735 0.1735 0.1343 0.1343
0.1601 0.1601 0.1528 0.1383 0.0372 0.1103 0.1103 0.1143 0.1143 0.0601
0.0886 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299397.33117135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.57257426
PAW double counting = 86955942.69244698-86970851.79785696
entropy T*S EENTRO = 0.04838035
eigenvalues EBANDS = -18991.17881682
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2045.68236253 eV
energy without entropy = 2045.63398218 energy(sigma->0) = 2045.66623575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.8308426E+01 (-0.3302272E+00)
number of electron 1080.0002314 magnetization
augmentation part 319.6339793 magnetization
Broyden mixing:
rms(total) = 0.28924E+02 rms(broyden)= 0.28923E+02
rms(prec ) = 0.29467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4686
2.9217 1.7819 1.7819 1.0935 1.0935 0.9032 0.9032 0.8398 0.6501 0.6501
0.5007 0.5007 0.4942 0.4942 0.3415 0.3415 0.3312 0.3312 0.3611 0.3611
0.3510 0.0888 0.2400 0.2400 0.2302 0.2302 0.1827 0.1827 0.1343 0.1343
0.1605 0.1605 0.1557 0.1387 0.1245 0.1245 0.0372 0.1176 0.1176 0.0683
0.0683 0.0886 0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299443.52224572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3185.96702256
PAW double counting = 86780499.85608146-86795408.79947373
entropy T*S EENTRO = 0.05377428
eigenvalues EBANDS = -18938.24117652
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2053.99078840 eV
energy without entropy = 2053.93701412 energy(sigma->0) = 2053.97286364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3111451E+01 (-0.6675376E+00)
number of electron 1080.0002268 magnetization
augmentation part 321.0493889 magnetization
Broyden mixing:
rms(total) = 0.28541E+02 rms(broyden)= 0.28541E+02
rms(prec ) = 0.29040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
2.9520 1.8839 1.8839 1.0886 1.0886 0.9072 0.9072 0.8389 0.6903 0.6903
0.5319 0.5319 0.4975 0.4975 0.3536 0.3536 0.3346 0.3346 0.3609 0.3609
0.3531 0.0888 0.2486 0.2486 0.2282 0.2282 0.1938 0.1938 0.1343 0.1343
0.1587 0.1587 0.1353 0.1353 0.0372 0.1408 0.1295 0.1295 0.1224 0.1224
0.0650 0.0650 0.0886 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299493.72248907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3186.26268190
PAW double counting = 86710253.27218068-86725162.34357156
entropy T*S EENTRO = 0.06968365
eigenvalues EBANDS = -18885.11305275
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2057.10223894 eV
energy without entropy = 2057.03255529 energy(sigma->0) = 2057.07901106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.2481413E+01 (-0.3991062E+00)
number of electron 1080.0002303 magnetization
augmentation part 319.6625323 magnetization
Broyden mixing:
rms(total) = 0.28328E+02 rms(broyden)= 0.28327E+02
rms(prec ) = 0.28827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
2.3208 1.2190 1.2190 0.8651 0.8651 0.7394 0.7394 0.6681 0.6681 0.4874
0.4874 0.4372 0.4372 0.3363 0.3363 0.0816 0.2618 0.2618 0.2552 0.1847
0.1847 0.2293 0.2293 0.1649 0.1649 0.1679 0.1679 0.0382 0.0382 0.1027
0.1027 0.0644 0.0644 0.0929 0.0929 0.1240 0.1240 0.1578 0.1578 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -299569.62661002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3187.77867573
PAW double counting = 86566972.94838418-86581882.84565333
entropy T*S EENTRO = -0.12911486
eigenvalues EBANDS = -18807.21883562
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2059.58365217 eV
energy without entropy = 2059.71276703 energy(sigma->0) = 2059.62669046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.4371586E+03 (-0.1658565E+03)
number of electron 1080.0001664 magnetization
augmentation part 307.1413061 magnetization
Broyden mixing:
rms(total) = 0.83918E+02 rms(broyden)= 0.83916E+02
rms(prec ) = 0.84379E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3687
2.3161 1.2016 1.2016 0.7502 0.7502 0.6723 0.6723 0.6937 0.6937 0.4686
0.4686 0.4119 0.4119 0.3348 0.3348 0.0891 0.2774 0.2774 0.1569 0.1569
0.1894 0.1894 0.2221 0.2221 0.2263 0.1510 0.1510 0.0908 0.0908 0.1356
0.1356 0.1675 0.1531 0.1485 0.0373 0.0532 0.0657 0.0657 0.0984 0.0984
0.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300958.60457667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.17770730
PAW double counting = 83791942.86767951-83806859.80006091
entropy T*S EENTRO = 0.03108338
eigenvalues EBANDS = -17892.92363402
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1622.42500466 eV
energy without entropy = 1622.39392129 energy(sigma->0) = 1622.41464354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.9608814E+02 (-0.2591926E+02)
number of electron 1080.0002106 magnetization
augmentation part 307.1038029 magnetization
Broyden mixing:
rms(total) = 0.84460E+02 rms(broyden)= 0.84460E+02
rms(prec ) = 0.84882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3616
2.3212 1.2157 1.2157 0.7628 0.7628 0.6683 0.6683 0.6872 0.6872 0.4691
0.4691 0.4138 0.4138 0.3348 0.3348 0.0971 0.2753 0.2753 0.0283 0.1587
0.1587 0.1891 0.1891 0.2214 0.2214 0.2278 0.1525 0.1525 0.0954 0.0954
0.1666 0.1324 0.1324 0.1493 0.1463 0.0372 0.0536 0.0621 0.0621 0.0986
0.0986 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300887.17589866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.09578900
PAW double counting = 84141278.08941680-84156193.08312973
entropy T*S EENTRO = 0.04313853
eigenvalues EBANDS = -17868.13298004
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1718.51314198 eV
energy without entropy = 1718.47000345 energy(sigma->0) = 1718.49876247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.1958702E+01 (-0.4611683E+01)
number of electron 1080.0002151 magnetization
augmentation part 307.0936900 magnetization
Broyden mixing:
rms(total) = 0.85774E+02 rms(broyden)= 0.85774E+02
rms(prec ) = 0.86184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3571
2.3270 1.2221 1.2221 0.7820 0.7820 0.6648 0.6648 0.6844 0.6844 0.4767
0.4767 0.4144 0.4144 0.3389 0.3389 0.0800 0.0951 0.0951 0.2757 0.2757
0.1888 0.1888 0.1437 0.1437 0.2304 0.2197 0.2197 0.1558 0.1558 0.0371
0.0483 0.0483 0.1262 0.1262 0.1638 0.1463 0.1463 0.1014 0.1014 0.0736
0.0736 0.1009 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300882.70491704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.08087382
PAW double counting = 84162173.11205500-84177088.03600071
entropy T*S EENTRO = 0.00957090
eigenvalues EBANDS = -17870.66654395
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1720.47184411 eV
energy without entropy = 1720.46227321 energy(sigma->0) = 1720.46865381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) : 0.2241795E+01 (-0.6975782E+00)
number of electron 1080.0002106 magnetization
augmentation part 307.0538441 magnetization
Broyden mixing:
rms(total) = 0.86491E+02 rms(broyden)= 0.86491E+02
rms(prec ) = 0.86904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3594
2.3251 1.2224 1.2224 0.7855 0.7855 0.6860 0.6860 0.7033 0.7033 0.4860
0.4860 0.4127 0.4127 0.2069 0.2069 0.3322 0.3322 0.0735 0.2713 0.2713
0.1928 0.1928 0.2267 0.2267 0.1829 0.1829 0.1967 0.1967 0.1359 0.1359
0.0158 0.1159 0.1159 0.1390 0.1390 0.1508 0.1455 0.0375 0.0448 0.0667
0.0667 0.1025 0.1025 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300862.12161152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.02562910
PAW double counting = 84156884.59268308-84171799.63026491
entropy T*S EENTRO = 0.06062218
eigenvalues EBANDS = -17888.89022495
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1722.71363907 eV
energy without entropy = 1722.65301689 energy(sigma->0) = 1722.69343168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1313363E+00 (-0.8654416E-01)
number of electron 1080.0002114 magnetization
augmentation part 307.0562598 magnetization
Broyden mixing:
rms(total) = 0.86617E+02 rms(broyden)= 0.86617E+02
rms(prec ) = 0.87030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2955
1.2027 1.2027 0.7450 0.7450 0.6927 0.6927 0.5549 0.5549 0.4585 0.4585
0.3959 0.3959 0.1041 0.1041 0.2692 0.2692 0.0975 0.0975 0.1864 0.1864
0.1661 0.1661 0.2224 0.2028 0.2028 0.1894 0.0129 0.0923 0.0923 0.1718
0.1547 0.0394 0.0505 0.0587 0.0587 0.1163 0.1163 0.1018 0.1018 0.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300862.08439632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.03862970
PAW double counting = 84156665.85308829-84171580.89118172
entropy T*S EENTRO = 0.08915018
eigenvalues EBANDS = -17889.09979344
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1722.58230278 eV
energy without entropy = 1722.49315260 energy(sigma->0) = 1722.55258606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.8530948E+02 (-0.4817302E+01)
number of electron 1080.0002006 magnetization
augmentation part 308.4999540 magnetization
Broyden mixing:
rms(total) = 0.83233E+02 rms(broyden)= 0.83232E+02
rms(prec ) = 0.83574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2912
1.1719 1.1719 0.7204 0.7204 0.7436 0.7436 0.4461 0.4461 0.5128 0.5128
0.4204 0.4204 0.1095 0.1095 0.2708 0.2708 0.1241 0.1241 0.2534 0.1809
0.1809 0.1690 0.1690 0.1786 0.1786 0.1975 0.1858 0.1722 0.0130 0.0831
0.0831 0.0396 0.0513 0.0592 0.0592 0.1372 0.1119 0.1119 0.0990 0.0990
0.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300751.52036890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3224.57287897
PAW double counting = 83339727.14375579-83354640.29614025
entropy T*S EENTRO = -0.17858031
eigenvalues EBANDS = -17910.50656629
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1807.89178509 eV
energy without entropy = 1808.07036540 energy(sigma->0) = 1807.95131186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.3062723E+01 (-0.3347496E+01)
number of electron 1080.0002079 magnetization
augmentation part 307.1811434 magnetization
Broyden mixing:
rms(total) = 0.84487E+02 rms(broyden)= 0.84486E+02
rms(prec ) = 0.84883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2943
1.1652 1.1652 0.7857 0.7857 0.7583 0.7583 0.5501 0.4631 0.4631 0.4209
0.4209 0.1253 0.1253 0.3333 0.3333 0.2378 0.2378 0.2373 0.2373 0.1221
0.1221 0.1767 0.1767 0.1637 0.1637 0.2317 0.2168 0.0739 0.0739 0.0131
0.1730 0.1730 0.0397 0.0511 0.0593 0.0593 0.1464 0.1060 0.1060 0.0863
0.1103 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300632.13103876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3223.72818386
PAW double counting = 83330565.37906593-83345476.23805109
entropy T*S EENTRO = -0.05302365
eigenvalues EBANDS = -18034.53288015
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1804.82906223 eV
energy without entropy = 1804.88208587 energy(sigma->0) = 1804.84673678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2540650E+02 (-0.2264675E+01)
number of electron 1080.0002150 magnetization
augmentation part 308.0105129 magnetization
Broyden mixing:
rms(total) = 0.84620E+02 rms(broyden)= 0.84620E+02
rms(prec ) = 0.84991E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3013
1.1190 1.1190 0.8363 0.8363 0.7603 0.7603 0.5227 0.5227 0.4697 0.4697
0.4534 0.4534 0.1260 0.1260 0.3195 0.3195 0.3106 0.3106 0.1133 0.1133
0.2442 0.1832 0.1832 0.2031 0.2031 0.1594 0.1594 0.0134 0.0872 0.0872
0.1850 0.1715 0.0394 0.0507 0.0590 0.0590 0.1555 0.1345 0.1171 0.1171
0.0975 0.0975 0.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300651.07027895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3221.14512308
PAW double counting = 83288068.39650044-83302978.45517454
entropy T*S EENTRO = -0.05367222
eigenvalues EBANDS = -17988.40374182
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1830.23556207 eV
energy without entropy = 1830.28923430 energy(sigma->0) = 1830.25345281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.1113773E+03 (-0.2522263E+01)
number of electron 1080.0002084 magnetization
augmentation part 307.1719570 magnetization
Broyden mixing:
rms(total) = 0.87301E+02 rms(broyden)= 0.87301E+02
rms(prec ) = 0.87707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3125
1.0347 1.0347 0.9835 0.9835 0.8505 0.8505 0.5851 0.5851 0.4878 0.4878
0.4552 0.4552 0.1198 0.1198 0.3408 0.3408 0.2975 0.2975 0.2987 0.1150
0.1150 0.2485 0.1844 0.1844 0.2069 0.2069 0.1550 0.1550 0.0135 0.0872
0.0872 0.1886 0.0393 0.0505 0.0592 0.0592 0.1715 0.1560 0.1377 0.0869
0.1014 0.1014 0.1150 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300620.41375023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3222.28481326
PAW double counting = 82875723.92469098-82890630.44084837
entropy T*S EENTRO = 0.10817379
eigenvalues EBANDS = -18135.28165859
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1718.85822691 eV
energy without entropy = 1718.75005312 energy(sigma->0) = 1718.82216898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.7972034E+02 (-0.2423361E+01)
number of electron 1080.0002163 magnetization
augmentation part 305.8968771 magnetization
Broyden mixing:
rms(total) = 0.90272E+02 rms(broyden)= 0.90272E+02
rms(prec ) = 0.90704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2984
1.3887 0.9759 0.9759 0.8780 0.8780 0.5464 0.5464 0.4744 0.4744 0.3796
0.3796 0.3542 0.3090 0.3090 0.2486 0.2486 0.1732 0.1732 0.0618 0.0618
0.2055 0.2055 0.1560 0.1560 0.0098 0.0870 0.0870 0.1675 0.1675 0.1494
0.1276 0.1276 0.0072 0.0826 0.0826 0.0408 0.0559 0.0559 0.0510 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300615.68048972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3221.97213460
PAW double counting = 82574570.95940198-82589476.92842588
entropy T*S EENTRO = 0.02180156
eigenvalues EBANDS = -18219.88334372
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1639.13788490 eV
energy without entropy = 1639.11608334 energy(sigma->0) = 1639.13061772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.6464993E+03 (-0.2702006E+03)
number of electron 1080.0003072 magnetization
augmentation part 311.9062096 magnetization
Broyden mixing:
rms(total) = 0.45079E+02 rms(broyden)= 0.45075E+02
rms(prec ) = 0.45344E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2993
1.4149 0.9887 0.9887 0.7210 0.7210 0.5656 0.5656 0.5076 0.5076 0.4627
0.4627 0.3745 0.3745 0.2574 0.2574 0.2672 0.2672 0.1720 0.1720 0.0607
0.0607 0.2179 0.0100 0.1952 0.1556 0.1556 0.0957 0.0957 0.1698 0.1499
0.1499 0.1220 0.1220 0.0147 0.0819 0.0819 0.0385 0.0772 0.0540 0.0540
0.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300768.77485453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.73164265
PAW double counting = 87608126.33670875-87623021.02846855
entropy T*S EENTRO = -0.02390995
eigenvalues EBANDS = -17426.28075553
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2285.63716893 eV
energy without entropy = 2285.66107888 energy(sigma->0) = 2285.64513892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.2741278E+02 (-0.7610118E+02)
number of electron 1080.0001930 magnetization
augmentation part 313.6683490 magnetization
Broyden mixing:
rms(total) = 0.39543E+02 rms(broyden)= 0.39542E+02
rms(prec ) = 0.39753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3069
1.3713 1.0858 1.0858 0.8283 0.8283 0.4728 0.4728 0.5178 0.5178 0.4851
0.4851 0.4153 0.4153 0.2564 0.2564 0.2752 0.2752 0.2590 0.1753 0.1753
0.0600 0.0600 0.2310 0.0097 0.1917 0.1616 0.1616 0.0967 0.0967 0.1590
0.1590 0.1258 0.1258 0.1427 0.0147 0.0782 0.0782 0.0385 0.0527 0.0527
0.0766 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300806.96308855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.39538818
PAW double counting = 87874361.54323339-87889258.76333474
entropy T*S EENTRO = 0.00370429
eigenvalues EBANDS = -17355.84276335
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2313.04994530 eV
energy without entropy = 2313.04624101 energy(sigma->0) = 2313.04871054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.4110899E+02 (-0.5936258E+02)
number of electron 1080.0001921 magnetization
augmentation part 318.4679292 magnetization
Broyden mixing:
rms(total) = 0.42180E+02 rms(broyden)= 0.42180E+02
rms(prec ) = 0.42311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
1.3039 1.3039 0.9932 0.9932 0.9751 0.6205 0.5667 0.5667 0.4831 0.4831
0.4468 0.3071 0.3071 0.3405 0.3405 0.2600 0.2600 0.2408 0.2408 0.1785
0.1785 0.0602 0.0602 0.2265 0.0094 0.1906 0.0979 0.0979 0.1551 0.1551
0.1639 0.1639 0.1272 0.1272 0.1413 0.0140 0.0788 0.0788 0.0382 0.0513
0.0513 0.0791 0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301066.73832325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.81700427
PAW double counting = 87967751.40583140-87982655.66809405
entropy T*S EENTRO = 0.10939501
eigenvalues EBANDS = -17132.66166735
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2271.94095211 eV
energy without entropy = 2271.83155710 energy(sigma->0) = 2271.90448711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.3427969E+02 (-0.3009971E+02)
number of electron 1080.0003134 magnetization
augmentation part 319.0458476 magnetization
Broyden mixing:
rms(total) = 0.48386E+02 rms(broyden)= 0.48386E+02
rms(prec ) = 0.48516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
1.3923 1.3923 0.9827 0.9827 0.8343 0.6852 0.6211 0.6211 0.4904 0.4904
0.4421 0.3034 0.3034 0.3456 0.3456 0.2758 0.2758 0.0588 0.0588 0.2453
0.1697 0.1697 0.2241 0.2121 0.2121 0.0102 0.1993 0.1437 0.1437 0.0936
0.0936 0.1592 0.1592 0.1327 0.1327 0.0162 0.0786 0.0786 0.0381 0.0515
0.0515 0.0647 0.0778 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301183.10527795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.05607205
PAW double counting = 88199850.25650576-88214754.93738391
entropy T*S EENTRO = -0.04009677
eigenvalues EBANDS = -17053.24536439
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2237.66126088 eV
energy without entropy = 2237.70135765 energy(sigma->0) = 2237.67462647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3764
total energy-change (2. order) :-0.4524789E+01 (-0.1095914E+02)
number of electron 1080.0001610 magnetization
augmentation part 320.6136778 magnetization
Broyden mixing:
rms(total) = 0.48127E+02 rms(broyden)= 0.48127E+02
rms(prec ) = 0.48273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3010
1.4090 1.4090 0.9479 0.7281 0.7281 0.5886 0.5886 0.4561 0.4561 0.3174
0.3174 0.3201 0.3201 0.2973 0.2447 0.2447 0.0792 0.0792 0.2340 0.2340
0.2285 0.1857 0.1857 0.0104 0.1226 0.1226 0.1450 0.1450 0.1331 0.1331
0.1018 0.1018 0.0115 0.0653 0.0653 0.0357 0.0357 0.0517 0.0687 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301301.14292904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.68965476
PAW double counting = 87913706.47445886-87928611.86991762
entropy T*S EENTRO = -0.14590949
eigenvalues EBANDS = -16937.54569180
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2233.13647175 eV
energy without entropy = 2233.28238124 energy(sigma->0) = 2233.18510825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.4055114E+02 (-0.6471711E+01)
number of electron 1080.0002440 magnetization
augmentation part 321.8235264 magnetization
Broyden mixing:
rms(total) = 0.52299E+02 rms(broyden)= 0.52298E+02
rms(prec ) = 0.52542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
1.4041 1.4041 0.9335 0.7517 0.7517 0.6348 0.6348 0.3483 0.3483 0.3663
0.3663 0.3726 0.3216 0.3216 0.2653 0.2653 0.0804 0.0804 0.2453 0.2270
0.2270 0.1816 0.1816 0.1928 0.0118 0.1245 0.1245 0.1560 0.1421 0.1344
0.1344 0.1014 0.1014 0.0115 0.0642 0.0642 0.0356 0.0356 0.0526 0.0685
0.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301440.26692864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.85151416
PAW double counting = 87982088.14060894-87996992.66258982
entropy T*S EENTRO = -0.01029380
eigenvalues EBANDS = -16839.14378266
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2192.58533427 eV
energy without entropy = 2192.59562808 energy(sigma->0) = 2192.58876554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.3414869E+02 (-0.7929882E+01)
number of electron 1080.0001940 magnetization
augmentation part 322.1076568 magnetization
Broyden mixing:
rms(total) = 0.51099E+02 rms(broyden)= 0.51099E+02
rms(prec ) = 0.51205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3083
1.4608 1.4608 1.1276 0.7677 0.7677 0.5922 0.5922 0.4064 0.4064 0.4539
0.4539 0.2761 0.2761 0.2958 0.2958 0.2681 0.2681 0.0796 0.0796 0.2073
0.2073 0.1778 0.1778 0.1982 0.1982 0.0114 0.1281 0.1281 0.1584 0.1440
0.1355 0.1355 0.0965 0.0965 0.0123 0.0653 0.0653 0.0503 0.0359 0.0359
0.0670 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301215.44181259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.22017865
PAW double counting = 87852347.18035178-87867250.22613081
entropy T*S EENTRO = 0.00381876
eigenvalues EBANDS = -17031.67919212
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2226.73401974 eV
energy without entropy = 2226.73020098 energy(sigma->0) = 2226.73274682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.2719714E+02 (-0.3786490E+01)
number of electron 1080.0002317 magnetization
augmentation part 322.4166167 magnetization
Broyden mixing:
rms(total) = 0.52161E+02 rms(broyden)= 0.52160E+02
rms(prec ) = 0.52394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3094
1.5128 1.5128 1.1413 0.8587 0.8587 0.5586 0.5586 0.4590 0.4590 0.3779
0.3779 0.3285 0.3285 0.2955 0.2955 0.0774 0.0774 0.2418 0.2418 0.2138
0.2138 0.1766 0.1766 0.1977 0.1977 0.0105 0.1607 0.1607 0.1582 0.1214
0.1214 0.0107 0.0922 0.0922 0.0360 0.0360 0.0603 0.0603 0.0590 0.0689
0.1046 0.1046 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301402.10058317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.96821478
PAW double counting = 87866304.04027359-87881207.56102283
entropy T*S EENTRO = -0.16285101
eigenvalues EBANDS = -16872.32396092
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2199.53687652 eV
energy without entropy = 2199.69972752 energy(sigma->0) = 2199.59116019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.2448977E+02 (-0.8733291E+00)
number of electron 1080.0001924 magnetization
augmentation part 322.1278791 magnetization
Broyden mixing:
rms(total) = 0.52282E+02 rms(broyden)= 0.52282E+02
rms(prec ) = 0.52415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
1.5340 1.5340 1.1436 0.8705 0.8705 0.5474 0.5474 0.4382 0.4382 0.4926
0.4926 0.3261 0.3261 0.2951 0.2951 0.0802 0.0802 0.2397 0.2397 0.1741
0.1741 0.1977 0.1977 0.1210 0.1210 0.1857 0.1857 0.1822 0.1621 0.1621
0.0092 0.1247 0.1247 0.1030 0.1030 0.0135 0.1194 0.0647 0.0647 0.0344
0.0380 0.0515 0.0692 0.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301359.23743052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.59791163
PAW double counting = 87715940.25369304-87730843.07177651
entropy T*S EENTRO = -0.08763779
eigenvalues EBANDS = -16891.10492206
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2224.02664388 eV
energy without entropy = 2224.11428167 energy(sigma->0) = 2224.05585647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.2972480E+01 (-0.1246170E+01)
number of electron 1080.0002158 magnetization
augmentation part 323.2197005 magnetization
Broyden mixing:
rms(total) = 0.53083E+02 rms(broyden)= 0.53082E+02
rms(prec ) = 0.53237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
1.5654 1.4551 1.1242 0.7032 0.7032 0.4356 0.4356 0.4204 0.4204 0.4475
0.4475 0.2852 0.2852 0.2571 0.0772 0.0772 0.1800 0.1800 0.2111 0.2111
0.1298 0.1298 0.1919 0.1919 0.0072 0.1601 0.1601 0.1165 0.1165 0.0444
0.0444 0.0324 0.0624 0.0624 0.0980 0.0980 0.1040 0.1040 0.0537 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301359.29194505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.46030984
PAW double counting = 87635201.74008462-87650103.94454911
entropy T*S EENTRO = -0.10501513
eigenvalues EBANDS = -16894.48152778
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2221.05416346 eV
energy without entropy = 2221.15917859 energy(sigma->0) = 2221.08916850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.3986122E+00 (-0.3788891E+02)
number of electron 1080.0001489 magnetization
augmentation part 323.6143094 magnetization
Broyden mixing:
rms(total) = 0.51265E+02 rms(broyden)= 0.51264E+02
rms(prec ) = 0.51458E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
1.5374 1.4124 1.1140 0.7027 0.7027 0.4517 0.4517 0.4714 0.4008 0.4008
0.4240 0.4240 0.2808 0.2808 0.0770 0.0770 0.1988 0.1988 0.2234 0.2234
0.1305 0.1305 0.1991 0.1991 0.1893 0.0072 0.1612 0.1612 0.1191 0.1191
0.0930 0.0930 0.0301 0.0417 0.0417 0.0666 0.0666 0.1028 0.1028 0.0538
0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301434.98708177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.33263331
PAW double counting = 87272476.95160595-87287378.29163323
entropy T*S EENTRO = 0.12996214
eigenvalues EBANDS = -16815.35951685
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2221.45277563 eV
energy without entropy = 2221.32281349 energy(sigma->0) = 2221.40945492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1126907E+02 (-0.1493526E+02)
number of electron 1080.0002435 magnetization
augmentation part 319.5057548 magnetization
Broyden mixing:
rms(total) = 0.51407E+02 rms(broyden)= 0.51406E+02
rms(prec ) = 0.51566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3019
1.5724 1.5724 1.1450 0.7289 0.7289 0.4386 0.4386 0.4694 0.4037 0.4037
0.3934 0.3934 0.2815 0.2815 0.2746 0.2746 0.1841 0.1841 0.0758 0.0758
0.1978 0.1978 0.1189 0.1189 0.0070 0.1928 0.1462 0.1462 0.1629 0.1629
0.0295 0.0651 0.0651 0.0451 0.0451 0.1352 0.1120 0.1120 0.0871 0.0871
0.0555 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301061.01781408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.91272889
PAW double counting = 86908814.09121120-86923708.97908734
entropy T*S EENTRO = -0.09942282
eigenvalues EBANDS = -17208.40071232
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2210.18370961 eV
energy without entropy = 2210.28313243 energy(sigma->0) = 2210.21685055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.7805064E+00 (-0.5591344E+01)
number of electron 1080.0004175 magnetization
augmentation part 322.5734701 magnetization
Broyden mixing:
rms(total) = 0.53262E+02 rms(broyden)= 0.53262E+02
rms(prec ) = 0.53386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3005
1.6002 1.6002 1.1527 0.7142 0.7142 0.4732 0.4732 0.4687 0.4416 0.4416
0.3593 0.3593 0.2872 0.2872 0.2333 0.2333 0.2537 0.2537 0.1749 0.1749
0.0713 0.0713 0.2193 0.1351 0.1351 0.1756 0.1600 0.1600 0.0061 0.0939
0.0939 0.0701 0.0701 0.1368 0.1081 0.1081 0.0243 0.0880 0.0880 0.0566
0.0566 0.0479 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301362.57388362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.69957202
PAW double counting = 86939509.26635893-86954409.41083248
entropy T*S EENTRO = -0.07384318
eigenvalues EBANDS = -16902.61996173
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2210.96421601 eV
energy without entropy = 2211.03805919 energy(sigma->0) = 2210.98883040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.2715844E+01 (-0.3317042E+01)
number of electron 1080.0000564 magnetization
augmentation part 322.6288049 magnetization
Broyden mixing:
rms(total) = 0.53388E+02 rms(broyden)= 0.53388E+02
rms(prec ) = 0.53533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3012
1.5774 1.5774 1.1985 0.7197 0.7197 0.5137 0.5137 0.4709 0.3681 0.3681
0.4401 0.3294 0.3294 0.3467 0.2675 0.2675 0.2611 0.2503 0.2503 0.1670
0.1670 0.0731 0.0731 0.1196 0.1196 0.0062 0.1751 0.1682 0.1682 0.1235
0.1235 0.1432 0.1432 0.1091 0.1091 0.0551 0.0551 0.0806 0.0806 0.0303
0.0303 0.0655 0.0477 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301382.55315820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.51682110
PAW double counting = 86980796.23366368-86995696.38061416
entropy T*S EENTRO = 0.02032473
eigenvalues EBANDS = -16885.26547136
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2208.24837186 eV
energy without entropy = 2208.22804713 energy(sigma->0) = 2208.24159695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.4088054E+01 (-0.1454048E+01)
number of electron 1080.0002425 magnetization
augmentation part 322.2486174 magnetization
Broyden mixing:
rms(total) = 0.53563E+02 rms(broyden)= 0.53563E+02
rms(prec ) = 0.53721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2901
1.5552 1.5552 1.0938 0.6432 0.6432 0.6191 0.6191 0.3468 0.3468 0.3089
0.3089 0.2617 0.2617 0.2323 0.2323 0.0908 0.0908 0.2160 0.2160 0.2049
0.1461 0.1461 0.1709 0.0018 0.1103 0.1103 0.1192 0.1192 0.0605 0.0605
0.0195 0.1231 0.1017 0.1017 0.0528 0.0528 0.0576 0.0576 0.0840 0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301378.26777957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.82817243
PAW double counting = 86953687.75246979-86968587.64632042
entropy T*S EENTRO = -0.37759459
eigenvalues EBANDS = -16893.80543608
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2204.16031765 eV
energy without entropy = 2204.53791224 energy(sigma->0) = 2204.28618251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2040301E+02 (-0.7410192E+01)
number of electron 1080.0002253 magnetization
augmentation part 320.0888876 magnetization
Broyden mixing:
rms(total) = 0.51514E+02 rms(broyden)= 0.51513E+02
rms(prec ) = 0.51682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2976
1.6200 1.6200 1.1351 0.6543 0.6543 0.5566 0.5566 0.5731 0.3331 0.3331
0.3045 0.3045 0.2708 0.2708 0.2526 0.2526 0.0897 0.0897 0.1526 0.1526
0.2042 0.1912 0.1912 0.0022 0.0724 0.0724 0.1238 0.1238 0.1422 0.0231
0.1061 0.1061 0.1183 0.1089 0.0865 0.0865 0.0365 0.0621 0.0621 0.0533
0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301152.14038109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.57834543
PAW double counting = 86549344.26355955-86564234.55205315
entropy T*S EENTRO = 0.08718445
eigenvalues EBANDS = -17109.35013341
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2224.56332787 eV
energy without entropy = 2224.47614341 energy(sigma->0) = 2224.53426638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.4539915E+01 (-0.6134057E+01)
number of electron 1080.0002031 magnetization
augmentation part 321.5200614 magnetization
Broyden mixing:
rms(total) = 0.50538E+02 rms(broyden)= 0.50538E+02
rms(prec ) = 0.50738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3045
1.6571 1.6571 1.1432 0.9001 0.6051 0.6051 0.5763 0.5763 0.3266 0.3266
0.2984 0.2984 0.2716 0.2716 0.2587 0.2587 0.0886 0.0886 0.2263 0.2263
0.1539 0.1539 0.1755 0.1755 0.0011 0.0799 0.0799 0.1222 0.1222 0.0193
0.1465 0.1111 0.1111 0.0485 0.0485 0.0568 0.0568 0.0684 0.0788 0.0872
0.1206 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301340.97285471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3220.35859617
PAW double counting = 86014276.07421573-86029166.53774403
entropy T*S EENTRO = -0.07687042
eigenvalues EBANDS = -16927.49873571
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2220.02341309 eV
energy without entropy = 2220.10028352 energy(sigma->0) = 2220.04903657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.1308946E+02 (-0.4447011E+01)
number of electron 1080.0002398 magnetization
augmentation part 319.9978959 magnetization
Broyden mixing:
rms(total) = 0.50551E+02 rms(broyden)= 0.50551E+02
rms(prec ) = 0.50779E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3063
1.6418 1.6418 1.1629 1.0975 0.5731 0.5731 0.5812 0.5812 0.3097 0.3097
0.3267 0.3267 0.3286 0.2685 0.2685 0.0919 0.0919 0.2432 0.2127 0.2127
0.1567 0.1567 0.1834 0.1834 0.0016 0.0775 0.0775 0.1548 0.1548 0.1296
0.1296 0.0206 0.1293 0.1060 0.1060 0.1131 0.0443 0.0443 0.0860 0.0860
0.0635 0.0608 0.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301418.03641282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3223.25751276
PAW double counting = 86127757.09252140-86142647.11513913
entropy T*S EENTRO = 0.04943662
eigenvalues EBANDS = -16866.99076990
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2206.93395502 eV
energy without entropy = 2206.88451840 energy(sigma->0) = 2206.91747614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.1493890E+01 (-0.3068146E+01)
number of electron 1080.0002371 magnetization
augmentation part 320.9397527 magnetization
Broyden mixing:
rms(total) = 0.51502E+02 rms(broyden)= 0.51502E+02
rms(prec ) = 0.51723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
1.6209 1.6209 1.3326 1.1462 0.5946 0.5946 0.5686 0.5686 0.3784 0.3784
0.3220 0.3220 0.3101 0.2621 0.2621 0.0903 0.0903 0.2679 0.2420 0.2420
0.1550 0.1550 0.2001 0.2001 0.2083 0.0016 0.0775 0.0775 0.1246 0.1246
0.0197 0.1326 0.1326 0.1307 0.1135 0.1135 0.0979 0.0804 0.0804 0.0458
0.0458 0.0619 0.0619 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301490.40921099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3224.78329351
PAW double counting = 86017170.34830147-86032061.82797739
entropy T*S EENTRO = -0.09819655
eigenvalues EBANDS = -16793.04517066
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2208.42784547 eV
energy without entropy = 2208.52604202 energy(sigma->0) = 2208.46057765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1048117E+02 (-0.8138459E+00)
number of electron 1080.0002174 magnetization
augmentation part 320.9786006 magnetization
Broyden mixing:
rms(total) = 0.50458E+02 rms(broyden)= 0.50458E+02
rms(prec ) = 0.50647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2991
1.4947 1.4947 1.2743 1.1116 0.5028 0.5028 0.3409 0.3409 0.3602 0.3602
0.3064 0.3064 0.2535 0.2535 0.0908 0.0908 0.2652 0.2560 0.2237 0.2237
0.2004 0.2004 0.1390 0.1390 0.0010 0.0126 0.0693 0.0693 0.0851 0.0851
0.0471 0.0471 0.1388 0.1388 0.1277 0.0633 0.0633 0.0976 0.0976 0.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301486.37487085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3224.82658880
PAW double counting = 85940403.06986754-85955295.93220747
entropy T*S EENTRO = -0.00291032
eigenvalues EBANDS = -16785.35426150
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2218.90901228 eV
energy without entropy = 2218.91192260 energy(sigma->0) = 2218.90998238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.4213977E+02 (-0.1482164E+02)
number of electron 1080.0003008 magnetization
augmentation part 319.0029379 magnetization
Broyden mixing:
rms(total) = 0.48983E+02 rms(broyden)= 0.48982E+02
rms(prec ) = 0.49130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3044
1.6167 1.5145 1.2413 1.1295 0.5184 0.5184 0.3902 0.3902 0.3441 0.3441
0.3282 0.3282 0.2471 0.2471 0.2852 0.0905 0.0905 0.2676 0.2559 0.2093
0.2093 0.2021 0.2021 0.1361 0.1361 0.0009 0.0149 0.0847 0.0847 0.1430
0.1430 0.0438 0.0438 0.0682 0.0682 0.1256 0.0655 0.0655 0.0980 0.0980
0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301084.13692119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3226.36069395
PAW double counting = 85351260.34161001-85366153.64736927
entropy T*S EENTRO = 0.08236694
eigenvalues EBANDS = -17230.90794074
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2176.76924581 eV
energy without entropy = 2176.68687886 energy(sigma->0) = 2176.74179016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.9418830E+01 (-0.4251960E+01)
number of electron 1080.0002203 magnetization
augmentation part 321.0817641 magnetization
Broyden mixing:
rms(total) = 0.46830E+02 rms(broyden)= 0.46829E+02
rms(prec ) = 0.47014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3059
1.5628 1.5628 1.2229 1.1220 0.5464 0.5464 0.4134 0.4134 0.4091 0.3502
0.3502 0.2469 0.2469 0.2901 0.2901 0.0920 0.0920 0.2228 0.2228 0.2595
0.2464 0.2397 0.1940 0.1940 0.1382 0.1382 0.0004 0.1463 0.1463 0.0874
0.0874 0.0141 0.0368 0.0368 0.0551 0.0551 0.1254 0.1011 0.1011 0.0754
0.0754 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301519.60109848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3228.61121489
PAW double counting = 85144953.24053986-85159851.20538369
entropy T*S EENTRO = 0.05424832
eigenvalues EBANDS = -16783.58825150
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2186.18807549 eV
energy without entropy = 2186.13382717 energy(sigma->0) = 2186.16999271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1210871E+02 (-0.2691889E+01)
number of electron 1080.0002933 magnetization
augmentation part 320.2387264 magnetization
Broyden mixing:
rms(total) = 0.46231E+02 rms(broyden)= 0.46230E+02
rms(prec ) = 0.46425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3100
1.7105 1.4516 1.1945 1.1945 0.6596 0.6596 0.4131 0.4131 0.3939 0.3485
0.3485 0.2465 0.2465 0.2830 0.2830 0.0934 0.0934 0.2593 0.2593 0.2590
0.2216 0.2216 0.1385 0.1385 0.1973 0.1973 0.0002 0.1447 0.1447 0.1522
0.0116 0.0479 0.0479 0.0880 0.0880 0.1261 0.0616 0.0616 0.0735 0.0735
0.0974 0.0974 0.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301411.75996894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3228.53668089
PAW double counting = 85125419.65033597-85140315.87915722
entropy T*S EENTRO = -0.02055713
eigenvalues EBANDS = -16880.90735497
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2198.29678469 eV
energy without entropy = 2198.31734182 energy(sigma->0) = 2198.30363706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.1078626E+02 (-0.1630601E+01)
number of electron 1080.0001814 magnetization
augmentation part 320.7754932 magnetization
Broyden mixing:
rms(total) = 0.46004E+02 rms(broyden)= 0.46003E+02
rms(prec ) = 0.46141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
1.8799 1.3959 1.1951 1.1951 0.6380 0.6380 0.4248 0.4248 0.3512 0.3512
0.3675 0.2404 0.2404 0.2851 0.2851 0.3064 0.3064 0.0929 0.0929 0.2601
0.2601 0.2216 0.2216 0.1453 0.1453 0.2006 0.2006 0.0002 0.0113 0.0448
0.0448 0.0893 0.0893 0.1417 0.1417 0.0633 0.0633 0.0704 0.0704 0.1318
0.1243 0.0838 0.0982 0.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301429.04505958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3229.97677078
PAW double counting = 85159394.31446016-85174291.02677658
entropy T*S EENTRO = 0.05083334
eigenvalues EBANDS = -16853.86398907
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2209.08304513 eV
energy without entropy = 2209.03221178 energy(sigma->0) = 2209.06610068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1616422E+01 (-0.1429424E+01)
number of electron 1080.0001455 magnetization
augmentation part 320.2745880 magnetization
Broyden mixing:
rms(total) = 0.45721E+02 rms(broyden)= 0.45720E+02
rms(prec ) = 0.45899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3026
1.5396 1.3543 1.1763 0.9527 0.5216 0.5216 0.4449 0.4449 0.3909 0.2932
0.2932 0.3372 0.2847 0.2847 0.2146 0.2146 0.0880 0.0880 0.2358 0.2358
0.0068 0.2213 0.1857 0.1857 0.1926 0.1926 0.0022 0.1256 0.1256 0.0309
0.0844 0.0844 0.0482 0.0674 0.0674 0.1390 0.0959 0.0959 0.1187 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301523.40647993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.59463897
PAW double counting = 85140163.13503732-85155059.59207591
entropy T*S EENTRO = 0.06475203
eigenvalues EBANDS = -16763.00605526
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2207.46662329 eV
energy without entropy = 2207.40187126 energy(sigma->0) = 2207.44503928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.7902002E+01 (-0.2643122E+02)
number of electron 1080.0003485 magnetization
augmentation part 317.8022169 magnetization
Broyden mixing:
rms(total) = 0.32262E+02 rms(broyden)= 0.32260E+02
rms(prec ) = 0.32571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3099
1.6624 1.3322 1.1799 0.7153 0.7153 0.5291 0.5291 0.4648 0.4648 0.3560
0.3560 0.2870 0.2870 0.2823 0.2823 0.2162 0.2162 0.0872 0.0872 0.2269
0.2269 0.0097 0.2030 0.2030 0.2072 0.1785 0.1785 0.0026 0.1276 0.1276
0.0303 0.1445 0.0480 0.0920 0.0920 0.0630 0.0664 0.1191 0.1191 0.0938
0.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300629.54763824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3225.85761616
PAW double counting = 85385796.56145602-85400682.96590072
entropy T*S EENTRO = -0.07180238
eigenvalues EBANDS = -17668.94591531
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2199.56462163 eV
energy without entropy = 2199.63642401 energy(sigma->0) = 2199.58855576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.6402527E+02 (-0.7725807E+01)
number of electron 1079.9998319 magnetization
augmentation part 318.0198121 magnetization
Broyden mixing:
rms(total) = 0.18325E+02 rms(broyden)= 0.18323E+02
rms(prec ) = 0.18713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3126
1.6498 1.3947 1.1811 0.8920 0.5917 0.5291 0.5291 0.4628 0.4628 0.3752
0.3752 0.2962 0.2962 0.3022 0.2774 0.2774 0.0845 0.0845 0.2234 0.2234
0.2341 0.2341 0.0079 0.0004 0.2139 0.1835 0.1835 0.1298 0.1298 0.1792
0.1792 0.0298 0.0477 0.0609 0.0878 0.0878 0.0729 0.1262 0.1192 0.1192
0.0959 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301444.96351098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.59053734
PAW double counting = 85297048.89752911-85311947.48134418
entropy T*S EENTRO = -0.05805864
eigenvalues EBANDS = -16782.07206314
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2263.58989559 eV
energy without entropy = 2263.64795423 energy(sigma->0) = 2263.60924847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1063479E+02 (-0.3824498E+01)
number of electron 1080.0003053 magnetization
augmentation part 317.6536144 magnetization
Broyden mixing:
rms(total) = 0.33671E+02 rms(broyden)= 0.33669E+02
rms(prec ) = 0.33856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3133
1.6473 1.3967 1.2006 0.7828 0.7828 0.5209 0.5209 0.4528 0.4528 0.3646
0.3646 0.2971 0.2971 0.2993 0.2993 0.2787 0.2787 0.2211 0.2211 0.0857
0.0857 0.2678 0.1869 0.1869 0.2178 0.0082 0.0029 0.1876 0.1876 0.1804
0.0315 0.1414 0.1414 0.1131 0.1131 0.0870 0.0870 0.0476 0.0668 0.0668
0.1096 0.0958 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301415.58698958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3233.22773186
PAW double counting = 85440788.21789625-85455686.87651142
entropy T*S EENTRO = -0.25050936
eigenvalues EBANDS = -16803.18374293
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2274.22468089 eV
energy without entropy = 2274.47519025 energy(sigma->0) = 2274.30818401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.2515431E+01 (-0.9265547E+01)
number of electron 1080.0002569 magnetization
augmentation part 316.8281646 magnetization
Broyden mixing:
rms(total) = 0.18810E+02 rms(broyden)= 0.18807E+02
rms(prec ) = 0.19131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3196
1.6355 1.4085 1.2405 1.0197 0.7308 0.5184 0.5184 0.5010 0.5010 0.3670
0.3670 0.3462 0.3462 0.2985 0.2985 0.2738 0.2738 0.0856 0.0856 0.2177
0.2177 0.2594 0.2594 0.0083 0.0034 0.2084 0.2084 0.1888 0.1888 0.1275
0.1275 0.1859 0.0314 0.1552 0.0500 0.0552 0.0650 0.0950 0.0950 0.0829
0.1098 0.1098 0.0988 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301344.47571960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3233.04851662
PAW double counting = 85740942.06807259-85755837.02239496
entropy T*S EENTRO = 0.10175060
eigenvalues EBANDS = -16875.65691911
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2276.74011222 eV
energy without entropy = 2276.63836162 energy(sigma->0) = 2276.70619535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1949670E+02 (-0.7576916E+01)
number of electron 1079.9998481 magnetization
augmentation part 315.4725198 magnetization
Broyden mixing:
rms(total) = 0.34284E+02 rms(broyden)= 0.34283E+02
rms(prec ) = 0.34489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
1.6526 1.4403 1.3207 1.1132 0.5790 0.5291 0.5291 0.3900 0.3900 0.3221
0.3221 0.2859 0.2859 0.3138 0.3138 0.2850 0.2850 0.2302 0.2302 0.0703
0.0703 0.1797 0.1797 0.0017 0.1857 0.1857 0.0352 0.1749 0.1465 0.1465
0.1125 0.1125 0.0545 0.1376 0.1376 0.1063 0.1063 0.0811 0.0909 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301389.84079574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.79636338
PAW double counting = 85938470.98472711-85953365.74824452
entropy T*S EENTRO = -0.13853709
eigenvalues EBANDS = -16810.49350650
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2296.23681271 eV
energy without entropy = 2296.37534980 energy(sigma->0) = 2296.28299174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.4955484E+01 (-0.2582060E+01)
number of electron 1080.0002222 magnetization
augmentation part 316.4940464 magnetization
Broyden mixing:
rms(total) = 0.36339E+02 rms(broyden)= 0.36338E+02
rms(prec ) = 0.36508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3296
1.6758 1.4353 1.3445 1.0877 0.5755 0.5442 0.5442 0.4146 0.4146 0.3246
0.3246 0.2899 0.2899 0.3385 0.3385 0.2638 0.2638 0.2474 0.2474 0.0681
0.0681 0.1781 0.1781 0.0017 0.1893 0.1893 0.1137 0.1137 0.0451 0.0451
0.1745 0.1425 0.1425 0.1516 0.1516 0.0762 0.0762 0.0976 0.0976 0.1247
0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301306.77564084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.29558610
PAW double counting = 86132623.13439003-86147515.40886968
entropy T*S EENTRO = -0.25165342
eigenvalues EBANDS = -16888.47832169
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2301.19229657 eV
energy without entropy = 2301.44394999 energy(sigma->0) = 2301.27618104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.2187261E+01 (-0.9950269E+00)
number of electron 1080.0002713 magnetization
augmentation part 315.3354232 magnetization
Broyden mixing:
rms(total) = 0.42272E+02 rms(broyden)= 0.42271E+02
rms(prec ) = 0.42404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3287
1.7035 1.3874 1.3874 1.0722 0.6076 0.6076 0.5763 0.4224 0.4224 0.2994
0.2994 0.3422 0.3422 0.2967 0.2967 0.2899 0.2899 0.2344 0.2344 0.0676
0.0676 0.0020 0.2236 0.1685 0.1685 0.1925 0.1925 0.0385 0.0521 0.0521
0.1743 0.1512 0.1512 0.1323 0.1323 0.1392 0.1128 0.1128 0.1177 0.0837
0.0837 0.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301309.33844306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.87575134
PAW double counting = 86304814.94604585-86319707.86885810
entropy T*S EENTRO = -0.31802803
eigenvalues EBANDS = -16883.59371643
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2303.37955764 eV
energy without entropy = 2303.69758567 energy(sigma->0) = 2303.48556698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.4691470E+00 (-0.6945190E+00)
number of electron 1080.0001955 magnetization
augmentation part 316.4075880 magnetization
Broyden mixing:
rms(total) = 0.39704E+02 rms(broyden)= 0.39703E+02
rms(prec ) = 0.39822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3300
1.7162 1.5415 1.2918 1.0709 0.6594 0.6594 0.5703 0.4241 0.4241 0.3309
0.3309 0.3046 0.3046 0.3259 0.3259 0.3014 0.3014 0.2502 0.2502 0.0699
0.0699 0.0023 0.2359 0.1720 0.1720 0.1965 0.1965 0.0232 0.0482 0.0482
0.1550 0.1550 0.1704 0.1343 0.1343 0.1549 0.0857 0.0857 0.0676 0.1318
0.1158 0.0857 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301333.42892717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.89537755
PAW double counting = 86350524.74278772-86365418.07361224
entropy T*S EENTRO = -0.46397931
eigenvalues EBANDS = -16859.43804200
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2302.91041063 eV
energy without entropy = 2303.37438994 energy(sigma->0) = 2303.06507040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 3244
total energy-change (2. order) :-0.1480339E+01 (-0.4048925E+00)
number of electron 1080.0001950 magnetization
augmentation part 315.4384485 magnetization
Broyden mixing:
rms(total) = 0.39941E+02 rms(broyden)= 0.39941E+02
rms(prec ) = 0.40102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
1.6768 1.6768 1.2750 1.0672 0.6743 0.6743 0.5551 0.4132 0.4132 0.3268
0.3268 0.3495 0.3495 0.3054 0.3054 0.2987 0.2987 0.2360 0.2360 0.0702
0.0702 0.2239 0.2239 0.1892 0.1892 0.2075 0.0018 0.1702 0.1702 0.1232
0.1232 0.1629 0.1550 0.0474 0.0474 0.1048 0.1048 0.0684 0.0684 0.0632
0.0776 0.0906 0.1166 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301333.42557699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.99909442
PAW double counting = 86407435.08819199-86422328.55826268
entropy T*S EENTRO = -0.26204130
eigenvalues EBANDS = -16861.08814034
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2301.43007118 eV
energy without entropy = 2301.69211248 energy(sigma->0) = 2301.51741828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.8971357E+01 (-0.1675878E+02)
number of electron 1080.0002638 magnetization
augmentation part 316.2381821 magnetization
Broyden mixing:
rms(total) = 0.39510E+02 rms(broyden)= 0.39509E+02
rms(prec ) = 0.39628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3244
1.4901 1.4158 1.2633 0.7893 0.7893 0.5545 0.5090 0.5090 0.3063 0.3063
0.3481 0.3481 0.2923 0.2923 0.2443 0.2443 0.2965 0.2965 0.2182 0.2182
0.0012 0.2339 0.0281 0.1588 0.1588 0.1729 0.1729 0.1624 0.1624 0.1228
0.1228 0.0603 0.0603 0.0827 0.0827 0.1222 0.0898 0.0898 0.0796 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301340.05733605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.60352459
PAW double counting = 86461492.27599484-86476386.24279815
entropy T*S EENTRO = -0.20696695
eigenvalues EBANDS = -16844.64779643
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2310.40142793 eV
energy without entropy = 2310.60839488 energy(sigma->0) = 2310.47041691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.9941681E+02 (-0.1365095E+02)
number of electron 1080.0002005 magnetization
augmentation part 309.7414326 magnetization
Broyden mixing:
rms(total) = 0.37102E+02 rms(broyden)= 0.37101E+02
rms(prec ) = 0.37810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
1.7258 1.2058 1.2058 0.8802 0.7150 0.6006 0.6006 0.5518 0.3091 0.3091
0.3834 0.3834 0.2933 0.2933 0.2416 0.2416 0.2906 0.2906 0.2284 0.2284
0.0011 0.2467 0.0138 0.1745 0.1745 0.1265 0.1265 0.1782 0.1782 0.1647
0.1615 0.1615 0.0606 0.0606 0.0819 0.0819 0.0786 0.0786 0.0899 0.0899
0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300427.60658302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.05392483
PAW double counting = 86837828.78538832-86852713.22813542
entropy T*S EENTRO = -0.09691390
eigenvalues EBANDS = -17865.59986954
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2210.98461736 eV
energy without entropy = 2211.08153125 energy(sigma->0) = 2211.01692199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.4742153E+02 (-0.3646004E+01)
number of electron 1080.0000243 magnetization
augmentation part 312.9491722 magnetization
Broyden mixing:
rms(total) = 0.43500E+02 rms(broyden)= 0.43499E+02
rms(prec ) = 0.43833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3316
1.8083 1.1898 1.1898 0.9383 0.7563 0.6568 0.6568 0.5767 0.4077 0.4077
0.2788 0.2788 0.2935 0.2935 0.2617 0.2617 0.2925 0.2925 0.2535 0.2290
0.2290 0.2089 0.2089 0.0014 0.2120 0.0170 0.1224 0.1224 0.1641 0.1641
0.1543 0.1543 0.0497 0.0497 0.1181 0.1181 0.0745 0.0745 0.0838 0.0838
0.0962 0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300712.49625728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.21618554
PAW double counting = 86703012.91384234-86717898.49072354
entropy T*S EENTRO = 0.17593248
eigenvalues EBANDS = -17532.58963851
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2258.40614711 eV
energy without entropy = 2258.23021463 energy(sigma->0) = 2258.34750295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.4741212E+01 (-0.1181800E+01)
number of electron 1080.0003490 magnetization
augmentation part 312.0274561 magnetization
Broyden mixing:
rms(total) = 0.44317E+02 rms(broyden)= 0.44317E+02
rms(prec ) = 0.44700E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3322
1.8059 1.1875 1.1875 0.9899 0.7973 0.6634 0.6634 0.5813 0.4074 0.4074
0.2831 0.2831 0.2977 0.2977 0.2603 0.2603 0.2996 0.2996 0.2673 0.2569
0.2569 0.0031 0.1987 0.1987 0.0216 0.2026 0.1506 0.1506 0.1143 0.1143
0.1626 0.1626 0.1580 0.1580 0.0739 0.0739 0.0668 0.0668 0.0910 0.0910
0.0744 0.0806 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300740.20022969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.84295308
PAW double counting = 86781722.62263554-86796607.59884734
entropy T*S EENTRO = -0.15907629
eigenvalues EBANDS = -17511.51930670
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2253.66493468 eV
energy without entropy = 2253.82401098 energy(sigma->0) = 2253.71796011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.3240712E+01 (-0.1070803E+01)
number of electron 1079.9998976 magnetization
augmentation part 312.0273102 magnetization
Broyden mixing:
rms(total) = 0.49288E+02 rms(broyden)= 0.49287E+02
rms(prec ) = 0.49611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3374
1.7815 1.1860 1.1860 1.0320 0.7328 0.7328 0.7690 0.6213 0.4103 0.4103
0.3575 0.3575 0.3012 0.3012 0.2599 0.2599 0.2705 0.2705 0.2827 0.2827
0.2447 0.2447 0.0087 0.0117 0.2283 0.1397 0.1397 0.1720 0.1720 0.1772
0.1652 0.1652 0.1605 0.1605 0.0612 0.0612 0.0769 0.0769 0.0999 0.0999
0.0895 0.0895 0.0922 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300755.67696116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.82557580
PAW double counting = 86762836.20499688-86777720.28305215
entropy T*S EENTRO = 0.09476628
eigenvalues EBANDS = -17494.93648550
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2256.90564624 eV
energy without entropy = 2256.81087995 energy(sigma->0) = 2256.87405748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.2584588E+01 (-0.1661151E+01)
number of electron 1080.0001353 magnetization
augmentation part 313.5261432 magnetization
Broyden mixing:
rms(total) = 0.47709E+02 rms(broyden)= 0.47708E+02
rms(prec ) = 0.47988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3182
1.7380 1.2289 0.7750 0.7750 0.6681 0.6681 0.5438 0.5438 0.4924 0.3256
0.3256 0.3598 0.2062 0.2062 0.2480 0.2480 0.2730 0.2730 0.2488 0.2488
0.0051 0.1934 0.1934 0.1926 0.1926 0.1506 0.1506 0.1506 0.1506 0.0655
0.0655 0.0485 0.1548 0.0608 0.0930 0.0930 0.1031 0.1031 0.0819 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300770.80531262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.67564384
PAW double counting = 86703001.19015622-86717884.94584700
entropy T*S EENTRO = 0.18389409
eigenvalues EBANDS = -17482.65428201
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2254.32105860 eV
energy without entropy = 2254.13716451 energy(sigma->0) = 2254.25976057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.6202113E+02 (-0.1402096E+02)
number of electron 1080.0010012 magnetization
augmentation part 311.7839635 magnetization
Broyden mixing:
rms(total) = 0.49462E+02 rms(broyden)= 0.49460E+02
rms(prec ) = 0.49831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3193
1.7253 1.0140 0.8421 0.8421 0.7782 0.6246 0.6246 0.4546 0.4546 0.4323
0.3395 0.3395 0.3480 0.2192 0.2192 0.2540 0.2540 0.2800 0.2800 0.2485
0.2485 0.0051 0.1482 0.1482 0.1985 0.1652 0.1652 0.1788 0.1577 0.1577
0.0642 0.0642 0.0488 0.1487 0.0608 0.0916 0.0916 0.1050 0.1050 0.0818
0.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300985.44974947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3238.35235881
PAW double counting = 86295066.45087796-86309948.75962836
entropy T*S EENTRO = -0.07141549
eigenvalues EBANDS = -17336.89931642
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2192.29993312 eV
energy without entropy = 2192.37134861 energy(sigma->0) = 2192.32373829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.7295370E+02 (-0.8950377E+01)
number of electron 1080.0010304 magnetization
augmentation part 315.1571981 magnetization
Broyden mixing:
rms(total) = 0.51583E+02 rms(broyden)= 0.51582E+02
rms(prec ) = 0.51733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3203
1.7207 1.1523 0.9217 0.7984 0.6827 0.6827 0.6141 0.3658 0.3658 0.4115
0.4115 0.4077 0.4077 0.2208 0.2208 0.2636 0.2636 0.2680 0.2680 0.2483
0.2483 0.0051 0.2435 0.1961 0.1607 0.1607 0.1445 0.1445 0.1775 0.1640
0.1640 0.0641 0.0641 0.1500 0.0499 0.0620 0.1061 0.1061 0.0905 0.0905
0.0819 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301346.99667952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3233.48289818
PAW double counting = 87095461.15027781-87110354.12928846
entropy T*S EENTRO = -0.12740453
eigenvalues EBANDS = -16886.80297547
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2265.25363408 eV
energy without entropy = 2265.38103861 energy(sigma->0) = 2265.29610226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.7157226E+01 (-0.7094028E+01)
number of electron 1080.0002252 magnetization
augmentation part 318.0951668 magnetization
Broyden mixing:
rms(total) = 0.49055E+02 rms(broyden)= 0.49055E+02
rms(prec ) = 0.49173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
1.7091 1.2175 0.9267 0.8269 0.7159 0.7159 0.5339 0.3856 0.3856 0.4260
0.4260 0.3920 0.3920 0.2937 0.2937 0.2291 0.2291 0.2557 0.2557 0.2846
0.2440 0.2440 0.0050 0.2401 0.1576 0.1576 0.1453 0.1453 0.1894 0.1787
0.1619 0.1619 0.0642 0.0642 0.0511 0.1416 0.0619 0.0775 0.0775 0.0941
0.0941 0.1075 0.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301431.04748537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.51834338
PAW double counting = 87233847.02902061-87248742.88878199
entropy T*S EENTRO = -0.03717898
eigenvalues EBANDS = -16790.83986401
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2272.41085971 eV
energy without entropy = 2272.44803869 energy(sigma->0) = 2272.42325270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.9239590E-01 (-0.3866167E+01)
number of electron 1080.0023172 magnetization
augmentation part 317.9742548 magnetization
Broyden mixing:
rms(total) = 0.49233E+02 rms(broyden)= 0.49233E+02
rms(prec ) = 0.49354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3299
1.7231 1.2340 0.8806 0.8806 0.7554 0.7554 0.5189 0.5189 0.5176 0.3314
0.3314 0.4200 0.4200 0.4259 0.2188 0.2188 0.3229 0.2618 0.2618 0.2793
0.2793 0.2309 0.2309 0.0053 0.2575 0.1385 0.1385 0.1925 0.1621 0.1621
0.1731 0.1581 0.1581 0.0690 0.0690 0.0511 0.1490 0.0619 0.0747 0.0863
0.0863 0.1038 0.1038 0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301387.22974674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.14958719
PAW double counting = 87198455.86987424-87213352.77565895
entropy T*S EENTRO = 0.00691712
eigenvalues EBANDS = -16833.37931514
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2272.31846381 eV
energy without entropy = 2272.31154668 energy(sigma->0) = 2272.31615810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.5056736E+01 (-0.2138068E+01)
number of electron 1079.9993701 magnetization
augmentation part 317.3631392 magnetization
Broyden mixing:
rms(total) = 0.41385E+02 rms(broyden)= 0.41385E+02
rms(prec ) = 0.41520E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2898
1.2809 0.9415 0.6704 0.6704 0.5788 0.5788 0.6074 0.6074 0.4440 0.4440
0.3052 0.3052 0.2163 0.2163 0.2879 0.2879 0.2246 0.2246 0.0067 0.2297
0.2297 0.1377 0.1377 0.1926 0.1926 0.1619 0.1619 0.1805 0.1625 0.0497
0.0497 0.1357 0.0552 0.0696 0.0696 0.1145 0.0912 0.0912 0.0981 0.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301281.15481270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.49717652
PAW double counting = 87091168.25961626-87106062.97848526
entropy T*S EENTRO = 0.07488462
eigenvalues EBANDS = -16935.99998606
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2277.37519944 eV
energy without entropy = 2277.30031482 energy(sigma->0) = 2277.35023790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.4740573E+01 (-0.4733916E+01)
number of electron 1079.9987542 magnetization
augmentation part 317.6588202 magnetization
Broyden mixing:
rms(total) = 0.45430E+02 rms(broyden)= 0.45429E+02
rms(prec ) = 0.45552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2929
1.3476 1.0400 0.6762 0.6762 0.5748 0.5748 0.6194 0.6194 0.4326 0.4326
0.2998 0.2998 0.2158 0.2158 0.2839 0.2839 0.2885 0.0074 0.2354 0.2354
0.1913 0.1913 0.2060 0.2060 0.1372 0.1372 0.1719 0.1719 0.0475 0.0475
0.1783 0.1562 0.0561 0.0699 0.0699 0.0936 0.0936 0.1312 0.0885 0.0923
0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301176.55128192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.47897247
PAW double counting = 86717265.84796330-86732160.16399227
entropy T*S EENTRO = 0.08815735
eigenvalues EBANDS = -17036.26085219
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2282.11577283 eV
energy without entropy = 2282.02761548 energy(sigma->0) = 2282.08638705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1029850E+02 (-0.2789239E+01)
number of electron 1079.9982114 magnetization
augmentation part 315.3283617 magnetization
Broyden mixing:
rms(total) = 0.44684E+02 rms(broyden)= 0.44683E+02
rms(prec ) = 0.44862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2949
1.3995 0.9194 0.7076 0.7076 0.6527 0.6527 0.5839 0.5839 0.4652 0.4652
0.2813 0.2813 0.3157 0.3157 0.2062 0.2062 0.2968 0.2370 0.2370 0.0057
0.2230 0.2230 0.1549 0.1549 0.2002 0.2002 0.1497 0.1497 0.1733 0.1733
0.0741 0.0741 0.0601 0.0601 0.0540 0.1352 0.1352 0.0746 0.0943 0.0943
0.0888 0.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301083.36886760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.48351473
PAW double counting = 86551530.55798954-86566423.37105712
entropy T*S EENTRO = -0.08267370
eigenvalues EBANDS = -17143.07844191
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2271.81727001 eV
energy without entropy = 2271.89994372 energy(sigma->0) = 2271.84482791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.5500482E+01 (-0.7689803E+00)
number of electron 1080.0001018 magnetization
augmentation part 314.8159952 magnetization
Broyden mixing:
rms(total) = 0.44191E+02 rms(broyden)= 0.44191E+02
rms(prec ) = 0.44367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
1.4066 0.9167 0.9167 0.6656 0.6656 0.5820 0.5820 0.5020 0.4790 0.4790
0.4066 0.2849 0.2849 0.2021 0.2021 0.2837 0.2837 0.2530 0.2530 0.0065
0.1963 0.1963 0.2398 0.0289 0.0328 0.1706 0.1706 0.1854 0.1854 0.0970
0.0970 0.1387 0.1387 0.0579 0.0579 0.1679 0.0708 0.0905 0.0905 0.1356
0.1356 0.1335 0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301064.99348081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.19852267
PAW double counting = 86469932.63907367-86484824.92281957
entropy T*S EENTRO = -0.16176073
eigenvalues EBANDS = -17156.11858945
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2277.31775186 eV
energy without entropy = 2277.47951259 energy(sigma->0) = 2277.37167210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1751943E-01 (-0.1631908E+00)
number of electron 1080.0003605 magnetization
augmentation part 315.0496475 magnetization
Broyden mixing:
rms(total) = 0.44698E+02 rms(broyden)= 0.44698E+02
rms(prec ) = 0.44873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2872
1.4049 0.9170 0.9170 0.6903 0.6903 0.5256 0.5256 0.4747 0.4747 0.4801
0.4123 0.2736 0.2736 0.2275 0.2275 0.0593 0.0593 0.2772 0.2772 0.2625
0.2386 0.2386 0.1945 0.1945 0.0033 0.1489 0.1489 0.1996 0.1996 0.1506
0.1506 0.1676 0.1676 0.1419 0.0832 0.0832 0.0604 0.0604 0.0671 0.0671
0.1289 0.1134 0.0899 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301052.04092348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.26660819
PAW double counting = 86453520.95380339-86468413.00360051
entropy T*S EENTRO = -0.11508872
eigenvalues EBANDS = -17169.43737253
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2277.30023243 eV
energy without entropy = 2277.41532114 energy(sigma->0) = 2277.33859533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.2950396E+01 (-0.1787306E+00)
number of electron 1080.0003752 magnetization
augmentation part 315.4885097 magnetization
Broyden mixing:
rms(total) = 0.45060E+02 rms(broyden)= 0.45060E+02
rms(prec ) = 0.45222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
1.2073 0.8273 0.8273 0.6753 0.6753 0.4545 0.4545 0.5432 0.4738 0.2093
0.2608 0.2608 0.2950 0.2950 0.2931 0.2931 0.2315 0.2315 0.1863 0.1863
0.2104 0.2104 0.0003 0.1420 0.1420 0.1806 0.1806 0.1418 0.1418 0.1363
0.1363 0.0388 0.1099 0.1099 0.0545 0.0786 0.0786 0.0648 0.0687 0.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301072.59039107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.90020380
PAW double counting = 86434322.97902447-86449215.36023423
entropy T*S EENTRO = -0.04258917
eigenvalues EBANDS = -17145.31219137
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2280.25062852 eV
energy without entropy = 2280.29321769 energy(sigma->0) = 2280.26482491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1764737E+02 (-0.7047558E+01)
number of electron 1080.0013633 magnetization
augmentation part 316.3774387 magnetization
Broyden mixing:
rms(total) = 0.45883E+02 rms(broyden)= 0.45882E+02
rms(prec ) = 0.46017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2865
1.2917 0.8722 0.8722 0.6447 0.6447 0.2630 0.4573 0.4573 0.5293 0.5293
0.3933 0.2798 0.2798 0.2988 0.2988 0.2859 0.1905 0.1905 0.2542 0.2250
0.2250 0.1979 0.1979 0.0003 0.1407 0.1407 0.1799 0.1540 0.1462 0.1462
0.1385 0.1385 0.0384 0.1105 0.1105 0.0572 0.0572 0.0801 0.0801 0.0695
0.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301136.14915468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3230.57679341
PAW double counting = 86451215.85416752-86466104.76795688
entropy T*S EENTRO = -0.12479947
eigenvalues EBANDS = -17066.16785996
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2297.89799603 eV
energy without entropy = 2298.02279550 energy(sigma->0) = 2297.93959585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.1208296E+02 (-0.3949937E+01)
number of electron 1080.0029530 magnetization
augmentation part 316.8974015 magnetization
Broyden mixing:
rms(total) = 0.47942E+02 rms(broyden)= 0.47941E+02
rms(prec ) = 0.48101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2935
1.2330 0.8689 0.8689 0.7590 0.7590 0.3185 0.4810 0.4810 0.5650 0.5292
0.3894 0.3894 0.2657 0.2657 0.2852 0.2852 0.2264 0.2264 0.1845 0.1845
0.2450 0.2450 0.2061 0.2061 0.0004 0.1424 0.1424 0.1474 0.1474 0.1555
0.1555 0.0405 0.1425 0.1259 0.1259 0.0531 0.1076 0.0641 0.0687 0.0795
0.0795 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301037.91340380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.16674965
PAW double counting = 86404166.66761398-86419054.07571179
entropy T*S EENTRO = -0.13704484
eigenvalues EBANDS = -17154.40405744
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2309.98095185 eV
energy without entropy = 2310.11799669 energy(sigma->0) = 2310.02663346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1450531E+02 (-0.3003098E+01)
number of electron 1080.0025454 magnetization
augmentation part 317.8137285 magnetization
Broyden mixing:
rms(total) = 0.45504E+02 rms(broyden)= 0.45504E+02
rms(prec ) = 0.45593E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3014
1.2921 1.0003 0.8693 0.8693 0.3886 0.6513 0.6513 0.5017 0.5017 0.4574
0.4574 0.2943 0.2943 0.1998 0.1998 0.2654 0.2654 0.2981 0.2981 0.2579
0.2579 0.2562 0.0005 0.1438 0.1438 0.1956 0.1956 0.2178 0.1281 0.1281
0.0420 0.1473 0.1473 0.1491 0.1266 0.1266 0.0515 0.0707 0.0707 0.0691
0.0831 0.0831 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301151.70502452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3231.48890767
PAW double counting = 86475145.66391972-86490035.24654661
entropy T*S EENTRO = 0.24847312
eigenvalues EBANDS = -17024.64027597
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2324.48625949 eV
energy without entropy = 2324.23778637 energy(sigma->0) = 2324.40343512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.6019126E+01 (-0.3333074E+01)
number of electron 1080.0009256 magnetization
augmentation part 316.3876520 magnetization
Broyden mixing:
rms(total) = 0.47745E+02 rms(broyden)= 0.47744E+02
rms(prec ) = 0.47863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3020
1.2861 0.8885 0.8885 0.9138 0.7168 0.7168 0.3287 0.5092 0.5092 0.5206
0.3743 0.3743 0.3062 0.3062 0.2835 0.2835 0.2898 0.2898 0.1705 0.1705
0.1911 0.1911 0.2429 0.2429 0.2141 0.2141 0.0007 0.1391 0.1391 0.1778
0.1778 0.1464 0.1464 0.0419 0.1255 0.1255 0.0553 0.0713 0.0713 0.0710
0.0791 0.0791 0.1088 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301124.38087754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3233.40855145
PAW double counting = 86505755.71812062-86520645.49168482
entropy T*S EENTRO = 0.10805596
eigenvalues EBANDS = -17059.57183809
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2318.46713366 eV
energy without entropy = 2318.35907770 energy(sigma->0) = 2318.43111501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 3468
total energy-change (2. order) : 0.1696336E+01 (-0.1086410E+01)
number of electron 1080.0085304 magnetization
augmentation part 317.2473932 magnetization
Broyden mixing:
rms(total) = 0.46140E+02 rms(broyden)= 0.46140E+02
rms(prec ) = 0.46247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2835
1.0062 1.0062 0.7662 0.7662 0.5452 0.5452 0.5557 0.4089 0.4089 0.2970
0.2970 0.3537 0.3537 0.3097 0.3097 0.2556 0.2556 0.0326 0.2626 0.2626
0.1599 0.1599 0.1389 0.1389 0.1603 0.1603 0.1626 0.1408 0.1408 0.1392
0.0641 0.0641 0.1079 0.1079 0.0656 0.0656 0.0700 0.1033 0.1033 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301130.80302720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3233.50491282
PAW double counting = 86426071.00064561-86440960.21102387
entropy T*S EENTRO = 0.08830415
eigenvalues EBANDS = -17052.09314841
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2320.16346918 eV
energy without entropy = 2320.07516503 energy(sigma->0) = 2320.13403447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.2672753E+02 (-0.8674523E+01)
number of electron 1080.0177691 magnetization
augmentation part 318.1175530 magnetization
Broyden mixing:
rms(total) = 0.45381E+02 rms(broyden)= 0.45381E+02
rms(prec ) = 0.45512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2855
1.1246 0.9105 0.7610 0.7610 0.5599 0.5169 0.5169 0.4858 0.4858 0.3197
0.3197 0.3788 0.3634 0.2937 0.2937 0.2644 0.2644 0.0358 0.2677 0.1569
0.1569 0.2269 0.2269 0.1421 0.1421 0.1762 0.1498 0.1498 0.1315 0.1315
0.1344 0.1344 0.0609 0.0609 0.1279 0.0667 0.0667 0.0691 0.0926 0.0926
0.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301232.73033796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3233.61618413
PAW double counting = 86566447.60569461-86581340.18792781
entropy T*S EENTRO = -0.04451947
eigenvalues EBANDS = -16973.49995805
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2293.43594152 eV
energy without entropy = 2293.48046099 energy(sigma->0) = 2293.45078134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.2024639E+02 (-0.6061678E+01)
number of electron 1079.9974591 magnetization
augmentation part 315.5992319 magnetization
Broyden mixing:
rms(total) = 0.45852E+02 rms(broyden)= 0.45851E+02
rms(prec ) = 0.45997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2869
1.1134 0.9519 0.7888 0.7888 0.5493 0.5493 0.5321 0.4657 0.4657 0.3619
0.3619 0.3793 0.3567 0.2946 0.2946 0.2580 0.2580 0.2780 0.0162 0.1622
0.1622 0.1914 0.1914 0.2084 0.2084 0.1360 0.1360 0.1628 0.1628 0.1463
0.1296 0.1296 0.0634 0.0634 0.0653 0.0653 0.1243 0.1092 0.1092 0.0750
0.0910 0.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301093.67644536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3234.56866323
PAW double counting = 86631100.51970911-86645991.64457801
entropy T*S EENTRO = -0.13087022
eigenvalues EBANDS = -17094.63095580
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2313.68232903 eV
energy without entropy = 2313.81319925 energy(sigma->0) = 2313.72595244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1063831E+02 (-0.2375566E+01)
number of electron 1080.0016405 magnetization
augmentation part 316.3489606 magnetization
Broyden mixing:
rms(total) = 0.46432E+02 rms(broyden)= 0.46431E+02
rms(prec ) = 0.46545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2920
1.1875 0.9281 0.8263 0.8263 0.5653 0.5653 0.5512 0.5512 0.5414 0.3306
0.3306 0.3910 0.3409 0.3084 0.3084 0.0484 0.2727 0.2727 0.2853 0.2201
0.2201 0.1627 0.1627 0.2172 0.1418 0.1418 0.1800 0.1675 0.1675 0.0550
0.0550 0.1418 0.1418 0.1122 0.1122 0.1289 0.1289 0.0601 0.0698 0.0698
0.0771 0.0943 0.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301087.46472122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3234.10555179
PAW double counting = 86631063.36643127-86645954.98676246
entropy T*S EENTRO = -0.22463179
eigenvalues EBANDS = -17089.15203432
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2324.32063935 eV
energy without entropy = 2324.54527113 energy(sigma->0) = 2324.39551661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.4102199E+02 (-0.2326739E+01)
number of electron 1080.0139228 magnetization
augmentation part 315.9837694 magnetization
Broyden mixing:
rms(total) = 0.44053E+02 rms(broyden)= 0.44052E+02
rms(prec ) = 0.44244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2960
1.1987 0.9229 0.8231 0.8231 0.6262 0.6262 0.5670 0.5670 0.5544 0.3387
0.3387 0.4137 0.3322 0.3124 0.3124 0.2655 0.2655 0.2806 0.2806 0.0187
0.2476 0.2476 0.2545 0.1544 0.1544 0.1012 0.1012 0.1659 0.1659 0.1617
0.1532 0.1532 0.1329 0.1329 0.0625 0.0625 0.0630 0.0630 0.0784 0.0784
0.1152 0.1152 0.1038 0.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301145.42641100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.65366034
PAW double counting = 86740844.98934464-86755736.64542824
entropy T*S EENTRO = 0.25558769
eigenvalues EBANDS = -17074.20490746
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2283.29865206 eV
energy without entropy = 2283.04306437 energy(sigma->0) = 2283.21345616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.2802159E+01 (-0.7520124E+00)
number of electron 1080.0010029 magnetization
augmentation part 314.2928360 magnetization
Broyden mixing:
rms(total) = 0.44314E+02 rms(broyden)= 0.44314E+02
rms(prec ) = 0.44530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
1.2132 0.9913 0.7344 0.7344 0.7257 0.7257 0.5289 0.4253 0.3563 0.3563
0.2805 0.2805 0.2909 0.2909 0.3337 0.3337 0.0413 0.2293 0.2293 0.2450
0.2450 0.1980 0.1980 0.1467 0.1467 0.1570 0.1570 0.1454 0.1142 0.1142
0.0511 0.0511 0.0591 0.0591 0.0605 0.1089 0.1089 0.0852 0.0875 0.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301120.53139122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.84964003
PAW double counting = 86758316.52212945-86773208.06361184
entropy T*S EENTRO = 0.00115574
eigenvalues EBANDS = -17096.35391762
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2286.10081062 eV
energy without entropy = 2286.09965488 energy(sigma->0) = 2286.10042537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.2310983E+02 (-0.3026938E+01)
number of electron 1079.9978668 magnetization
augmentation part 315.4139424 magnetization
Broyden mixing:
rms(total) = 0.43828E+02 rms(broyden)= 0.43827E+02
rms(prec ) = 0.44000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2940
1.2100 0.9776 0.7539 0.7539 0.6991 0.6991 0.6052 0.4233 0.4233 0.3539
0.3539 0.2805 0.2805 0.2976 0.2976 0.3231 0.0356 0.2524 0.2524 0.2227
0.2227 0.1975 0.1975 0.2005 0.1395 0.1395 0.0533 0.0533 0.1533 0.1533
0.0579 0.0579 0.1290 0.1290 0.1392 0.0705 0.0788 0.0788 0.0915 0.1086
0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301035.60921964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.02472069
PAW double counting = 86867422.30524623-86882313.59741080
entropy T*S EENTRO = 0.14308692
eigenvalues EBANDS = -17157.73259168
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2309.21063781 eV
energy without entropy = 2309.06755089 energy(sigma->0) = 2309.16294217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.3098625E+01 (-0.1177513E+01)
number of electron 1079.9953519 magnetization
augmentation part 316.2588371 magnetization
Broyden mixing:
rms(total) = 0.42362E+02 rms(broyden)= 0.42361E+02
rms(prec ) = 0.42513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2970
1.2185 0.9805 0.7602 0.7602 0.7195 0.7195 0.6324 0.4198 0.4198 0.3553
0.3553 0.3087 0.3087 0.3079 0.3079 0.3219 0.2774 0.2774 0.0306 0.2293
0.2293 0.2009 0.2009 0.1414 0.1414 0.1701 0.1701 0.1828 0.1828 0.1443
0.1340 0.0529 0.0529 0.0649 0.0649 0.1140 0.1140 0.0708 0.0708 0.0834
0.0834 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301144.85929903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.49900731
PAW double counting = 86875198.68148062-86890091.11325613
entropy T*S EENTRO = 0.12103623
eigenvalues EBANDS = -17050.89376218
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2306.11201291 eV
energy without entropy = 2305.99097668 energy(sigma->0) = 2306.07166750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.1729482E+02 (-0.1818666E+01)
number of electron 1080.0064604 magnetization
augmentation part 315.2560947 magnetization
Broyden mixing:
rms(total) = 0.43443E+02 rms(broyden)= 0.43443E+02
rms(prec ) = 0.43641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3065
1.2688 0.8280 0.8280 0.8306 0.7497 0.7497 0.6622 0.5271 0.5271 0.4070
0.4070 0.3297 0.3297 0.2982 0.2982 0.3140 0.2853 0.2853 0.2743 0.2743
0.0158 0.2188 0.2188 0.1888 0.1888 0.1669 0.1669 0.1449 0.1449 0.1449
0.0879 0.0879 0.0556 0.0593 0.0593 0.0699 0.0699 0.1292 0.1151 0.1151
0.0741 0.0831 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301074.86982178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.91128465
PAW double counting = 86930426.71500835-86945318.87952468
entropy T*S EENTRO = 0.00909638
eigenvalues EBANDS = -17138.74565699
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2288.81719202 eV
energy without entropy = 2288.80809564 energy(sigma->0) = 2288.81415989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.8909384E+01 (-0.4426335E+00)
number of electron 1080.0032951 magnetization
augmentation part 315.6453571 magnetization
Broyden mixing:
rms(total) = 0.41909E+02 rms(broyden)= 0.41909E+02
rms(prec ) = 0.42110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3102
1.2909 0.8245 0.8245 0.8202 0.8202 0.7807 0.6550 0.5927 0.5927 0.4076
0.4076 0.3403 0.3403 0.2915 0.2915 0.3405 0.2914 0.2914 0.0093 0.2495
0.2495 0.2301 0.2301 0.2242 0.1990 0.1990 0.1683 0.1683 0.1418 0.1418
0.0566 0.0566 0.0708 0.0708 0.0649 0.0649 0.0999 0.0999 0.1282 0.1120
0.1120 0.1195 0.0806 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301088.10302996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.49344175
PAW double counting = 86966610.51610443-86981502.92668962
entropy T*S EENTRO = -0.00352590
eigenvalues EBANDS = -17133.74529872
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2279.90780805 eV
energy without entropy = 2279.91133395 energy(sigma->0) = 2279.90898335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 3668
total energy-change (2. order) :-0.1139997E+01 (-0.6157267E-01)
number of electron 1080.0007215 magnetization
augmentation part 315.5856188 magnetization
Broyden mixing:
rms(total) = 0.42204E+02 rms(broyden)= 0.42204E+02
rms(prec ) = 0.42406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3053
1.1202 0.9997 0.9997 0.6334 0.6334 0.6387 0.6387 0.6056 0.6056 0.4730
0.3061 0.3061 0.2644 0.2644 0.3117 0.3117 0.2537 0.2537 0.0036 0.1981
0.1981 0.2184 0.2184 0.1010 0.1010 0.1459 0.1459 0.1755 0.1755 0.0339
0.0489 0.0489 0.0667 0.0667 0.0752 0.1125 0.1125 0.1024 0.1256 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301084.08917359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.70777976
PAW double counting = 86968781.61183834-86983673.96332251
entropy T*S EENTRO = -0.02825422
eigenvalues EBANDS = -17139.14786245
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2278.76781142 eV
energy without entropy = 2278.79606564 energy(sigma->0) = 2278.77722950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.1139977E+02 (-0.3978156E+01)
number of electron 1080.0322824 magnetization
augmentation part 315.7836301 magnetization
Broyden mixing:
rms(total) = 0.46078E+02 rms(broyden)= 0.46077E+02
rms(prec ) = 0.46222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
1.1193 1.0153 1.0153 0.6312 0.6312 0.6438 0.6438 0.6099 0.6099 0.4677
0.3120 0.3120 0.2652 0.2652 0.3172 0.3172 0.2799 0.2531 0.2531 0.2229
0.2229 0.2217 0.1832 0.1832 0.0113 0.0938 0.0938 0.1385 0.1385 0.1572
0.0320 0.0489 0.0489 0.0671 0.0671 0.0748 0.1033 0.1033 0.1260 0.1260
0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301204.42735634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3236.50394451
PAW double counting = 87132078.75370233-87146972.86771034
entropy T*S EENTRO = -0.05466658
eigenvalues EBANDS = -17006.41714237
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2290.16757728 eV
energy without entropy = 2290.22224387 energy(sigma->0) = 2290.18579948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.1583423E+02 (-0.1966247E+01)
number of electron 1080.0234737 magnetization
augmentation part 316.8244925 magnetization
Broyden mixing:
rms(total) = 0.43177E+02 rms(broyden)= 0.43176E+02
rms(prec ) = 0.43313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3075
1.0934 1.0158 1.0158 0.7603 0.6332 0.6332 0.6098 0.6098 0.5170 0.5170
0.3298 0.3298 0.2612 0.2612 0.3287 0.3287 0.3232 0.3232 0.2630 0.2630
0.1971 0.1971 0.2060 0.2060 0.0269 0.0269 0.0805 0.0805 0.1437 0.1437
0.1879 0.0494 0.0494 0.0660 0.0660 0.0748 0.1025 0.1025 0.1061 0.1286
0.1286 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301232.74181514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3236.14682185
PAW double counting = 87076041.61297353-87090934.57909305
entropy T*S EENTRO = 0.06652387
eigenvalues EBANDS = -16963.18041236
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2306.00180477 eV
energy without entropy = 2305.93528090 energy(sigma->0) = 2305.97963015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.1118906E+02 (-0.1712907E+01)
number of electron 1079.9746457 magnetization
augmentation part 317.2609526 magnetization
Broyden mixing:
rms(total) = 0.42627E+02 rms(broyden)= 0.42626E+02
rms(prec ) = 0.42746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3065
1.0933 1.0319 1.0319 0.7639 0.6130 0.6130 0.6397 0.6397 0.5120 0.5120
0.3319 0.3319 0.3340 0.3340 0.3218 0.3218 0.2377 0.2377 0.2557 0.2557
0.2103 0.2103 0.2512 0.1986 0.1986 0.2083 0.0881 0.0881 0.1357 0.1357
0.0371 0.0371 0.0359 0.0446 0.0648 0.0648 0.1358 0.1246 0.1246 0.1050
0.1050 0.0866 0.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301189.06734090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.01260768
PAW double counting = 86915377.98165913-86930269.79215987
entropy T*S EENTRO = 0.06387666
eigenvalues EBANDS = -16995.68458674
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2317.19086205 eV
energy without entropy = 2317.12698539 energy(sigma->0) = 2317.16956983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.5357382E+01 (-0.1001044E+01)
number of electron 1080.0065130 magnetization
augmentation part 315.2408588 magnetization
Broyden mixing:
rms(total) = 0.42842E+02 rms(broyden)= 0.42841E+02
rms(prec ) = 0.42984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3125
1.1237 1.0437 1.0437 0.6152 0.6152 0.6449 0.6449 0.6161 0.6161 0.5113
0.4061 0.4061 0.3046 0.3046 0.3221 0.3221 0.3109 0.3109 0.2477 0.2477
0.2631 0.1746 0.1746 0.2307 0.2307 0.2151 0.2151 0.2092 0.0053 0.1099
0.1099 0.0426 0.0471 0.0471 0.0637 0.0637 0.0746 0.1111 0.1111 0.1026
0.1026 0.1278 0.1278 0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301168.13327070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.26273089
PAW double counting = 86932533.40420774-86947425.96025404
entropy T*S EENTRO = -0.06833290
eigenvalues EBANDS = -17010.63364275
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2322.54824432 eV
energy without entropy = 2322.61657722 energy(sigma->0) = 2322.57102195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.1794313E+01 (-0.1147785E+01)
number of electron 1080.0090655 magnetization
augmentation part 316.0775584 magnetization
Broyden mixing:
rms(total) = 0.40944E+02 rms(broyden)= 0.40944E+02
rms(prec ) = 0.41088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3072
1.0655 0.9164 0.9164 0.7299 0.7299 0.7442 0.7442 0.5383 0.5383 0.4104
0.4104 0.3015 0.3015 0.3396 0.2714 0.2714 0.2459 0.2459 0.2536 0.1898
0.1898 0.1924 0.1924 0.1819 0.0899 0.0899 0.0319 0.0319 0.0409 0.0481
0.0481 0.1560 0.1342 0.1342 0.0662 0.0662 0.1257 0.0917 0.1065 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301217.75849286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.25279144
PAW double counting = 86813405.23193866-86828299.13117000
entropy T*S EENTRO = -0.06607633
eigenvalues EBANDS = -16957.86323950
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2324.34255749 eV
energy without entropy = 2324.40863382 energy(sigma->0) = 2324.36458294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.2091387E+03 (-0.5224746E+02)
number of electron 1087.8823097 magnetization
augmentation part 315.9065172 magnetization
Broyden mixing:
rms(total) = 0.30937E+02 rms(broyden)= 0.30935E+02
rms(prec ) = 0.31329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3067
1.0666 0.8951 0.8951 0.7812 0.7812 0.7153 0.7153 0.5497 0.5497 0.4193
0.3932 0.3932 0.2702 0.2702 0.2657 0.2657 0.2780 0.2560 0.2560 0.2522
0.1856 0.1856 0.1945 0.1945 0.0325 0.0325 0.0932 0.0932 0.0470 0.0470
0.0441 0.1730 0.0665 0.0665 0.1396 0.1396 0.1319 0.1319 0.0924 0.1073
0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -300843.63013328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3237.60889991
PAW double counting = 86937980.11098850-86952873.89188904
entropy T*S EENTRO = -0.09552487
eigenvalues EBANDS = -17543.57530415
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2115.20384315 eV
energy without entropy = 2115.29936802 energy(sigma->0) = 2115.23568477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.8211561E+02 ( 0.6625157E+01)
number of electron 1082.2511913 magnetization
augmentation part 316.8723918 magnetization
Broyden mixing:
rms(total) = 0.26790E+02 rms(broyden)= 0.26788E+02
rms(prec ) = 0.27120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
0.9984 0.8984 0.8984 0.7988 0.7988 0.7677 0.6476 0.6476 0.5139 0.5139
0.4052 0.4052 0.3355 0.3355 0.2655 0.2655 0.2733 0.2733 0.2499 0.2499
0.1992 0.1992 0.1781 0.1781 0.1918 0.1918 0.0366 0.0366 0.0916 0.0916
0.0469 0.0469 0.0438 0.1413 0.1413 0.1311 0.1311 0.0638 0.0697 0.0893
0.1088 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301140.85961323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3249.94019989
PAW double counting = 86975186.55033301-86990084.61782095
entropy T*S EENTRO = 0.02274257
eigenvalues EBANDS = -17172.39319709
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2197.31945028 eV
energy without entropy = 2197.29670771 energy(sigma->0) = 2197.31186942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.5507628E+02 (-0.1518865E+01)
number of electron 1080.4373720 magnetization
augmentation part 313.6140171 magnetization
Broyden mixing:
rms(total) = 0.31304E+02 rms(broyden)= 0.31303E+02
rms(prec ) = 0.31589E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3080
0.9592 0.8697 0.8697 0.8731 0.8731 0.8086 0.6195 0.6195 0.5066 0.5066
0.3980 0.3980 0.3449 0.3449 0.2797 0.2797 0.2633 0.2633 0.2453 0.2453
0.1737 0.1737 0.2138 0.2138 0.2047 0.2047 0.0218 0.0218 0.1605 0.1605
0.0441 0.0474 0.0474 0.1352 0.1352 0.0910 0.0910 0.1238 0.0678 0.0678
0.0884 0.0884 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301091.91349311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3241.36551296
PAW double counting = 86823403.57996309-86838300.34414352
entropy T*S EENTRO = 0.03505171
eigenvalues EBANDS = -17159.00396743
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2252.39572977 eV
energy without entropy = 2252.36067806 energy(sigma->0) = 2252.38404586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 3524
total energy-change (2. order) : 0.2128313E+01 (-0.1206600E+01)
number of electron 1081.6040500 magnetization
augmentation part 313.9170501 magnetization
Broyden mixing:
rms(total) = 0.30721E+02 rms(broyden)= 0.30720E+02
rms(prec ) = 0.30992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3075
0.8906 0.8906 0.9461 0.8825 0.8825 0.8073 0.6432 0.6432 0.4920 0.4920
0.3862 0.3862 0.3600 0.3600 0.2806 0.2806 0.2546 0.2546 0.1847 0.1847
0.2471 0.2471 0.1202 0.1202 0.2129 0.2129 0.2052 0.2052 0.0204 0.0443
0.0493 0.0493 0.0581 0.0581 0.0679 0.1019 0.1019 0.1587 0.1587 0.1340
0.1340 0.1264 0.1004 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301084.32118791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3238.51583618
PAW double counting = 86850588.09161854-86865484.45820698
entropy T*S EENTRO = -0.01767044
eigenvalues EBANDS = -17161.96315252
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2254.52404295 eV
energy without entropy = 2254.54171339 energy(sigma->0) = 2254.52993310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 3932
total energy-change (2. order) :-0.7186370E+01 ( 0.3212578E+01)
number of electron 1085.2280343 magnetization
augmentation part 312.5583097 magnetization
Broyden mixing:
rms(total) = 0.32735E+02 rms(broyden)= 0.32735E+02
rms(prec ) = 0.33030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2937
0.8777 0.8777 0.7730 0.7041 0.7041 0.6256 0.6256 0.5425 0.4313 0.4313
0.3877 0.3877 0.3288 0.2317 0.2317 0.2651 0.2651 0.2553 0.2553 0.2165
0.2165 0.2106 0.1721 0.1721 0.1628 0.1109 0.1109 0.1510 0.1372 0.1372
0.0387 0.0387 0.0561 0.0561 0.0976 0.0976 0.0688 0.0964 0.0964 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301067.60543539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3240.69737740
PAW double counting = 86840916.46590960-86855812.51465645
entropy T*S EENTRO = -0.08658438
eigenvalues EBANDS = -17188.29574424
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2247.33767262 eV
energy without entropy = 2247.42425700 energy(sigma->0) = 2247.36653408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.8030463E+02 ( 0.8063058E+01)
number of electron 1087.7887709 magnetization
augmentation part 313.2288706 magnetization
Broyden mixing:
rms(total) = 0.35338E+02 rms(broyden)= 0.35337E+02
rms(prec ) = 0.35647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2929
0.9346 0.9346 0.6837 0.6837 0.7496 0.5732 0.5732 0.5520 0.4563 0.4563
0.4960 0.3517 0.3517 0.3634 0.2348 0.2348 0.2371 0.2371 0.2251 0.2251
0.2088 0.2088 0.1596 0.1596 0.0434 0.0434 0.1982 0.1671 0.1164 0.1164
0.1481 0.1166 0.1166 0.1318 0.0537 0.0537 0.0807 0.0807 0.0638 0.0929
0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301103.24470407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3247.20018564
PAW double counting = 86973077.40073359-86987974.12030153
entropy T*S EENTRO = -0.08541047
eigenvalues EBANDS = -17238.79426968
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2167.03303957 eV
energy without entropy = 2167.11845004 energy(sigma->0) = 2167.06150973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 3980
total energy-change (2. order) :-0.2409938E+04 (-0.2280641E+04)
number of electron 1102.8845589 magnetization
augmentation part 314.0594217 magnetization
Broyden mixing:
rms(total) = 0.39302E+02 rms(broyden)= 0.39301E+02
rms(prec ) = 0.39551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2958
0.9822 0.8483 0.8483 0.6843 0.6843 0.7256 0.5866 0.5866 0.5268 0.4645
0.4645 0.3671 0.3671 0.3637 0.2482 0.2482 0.2211 0.2211 0.0090 0.0876
0.0876 0.2075 0.2075 0.1538 0.1538 0.2119 0.2119 0.1975 0.1975 0.0950
0.0950 0.1512 0.1322 0.1322 0.0563 0.0563 0.0846 0.0846 0.0639 0.1122
0.0976 0.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301160.57506192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3251.05779202
PAW double counting = 86925478.70583823-86940376.88467804
entropy T*S EENTRO = 0.00107882
eigenvalues EBANDS = -19593.88625006
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.90447487 eV
energy without entropy = -242.90555368 energy(sigma->0) = -242.90483447
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----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.1561661E+04 (-0.8753480E+00)
number of electron 1099.3324617 magnetization
augmentation part 310.9689683 magnetization
Broyden mixing:
rms(total) = 0.35941E+02 rms(broyden)= 0.35941E+02
rms(prec ) = 0.36327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2912
0.9812 0.8442 0.8442 0.6815 0.6815 0.7146 0.5915 0.5915 0.5560 0.4622
0.4622 0.3666 0.3666 0.3642 0.2505 0.2505 0.2227 0.2227 0.1835 0.1835
0.2066 0.2066 0.2159 0.2159 0.2040 0.2040 0.0423 0.0423 0.1084 0.1084
0.0484 0.0484 0.1311 0.1311 0.0547 0.0547 0.0834 0.0834 0.0683 0.1262
0.1075 0.1075 0.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301165.65178194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3276.15329734
PAW double counting = 86936472.83444241-86951371.70793024
entropy T*S EENTRO = -0.02329141
eigenvalues EBANDS = -18051.52548801
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1318.75605423 eV
energy without entropy = 1318.77934564 energy(sigma->0) = 1318.76381803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.1130700E+08 (-0.1076685E+07)
number of electron 1085.1421046 magnetization
augmentation part 299.1714795 magnetization
Broyden mixing:
rms(total) = 0.31123E+04 rms(broyden)= 0.31123E+04
rms(prec ) = 0.31123E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2841
1.0455 0.8022 0.8022 0.7232 0.7232 0.6279 0.6279 0.5763 0.4711 0.4711
0.4721 0.3671 0.3671 0.3573 0.2726 0.2726 0.1407 0.1407 0.2227 0.2227
0.2327 0.2028 0.2028 0.1694 0.1694 0.2036 0.2036 0.0001 0.0383 0.0383
0.1651 0.1352 0.1352 0.0522 0.0522 0.0860 0.0860 0.0609 0.0609 0.0596
0.1237 0.1171 0.0988 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 213318.07938428
-Hartree energ DENC = -301251.93656069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3269.45820164
PAW double counting = 86894832.45833109-86909729.73605576
entropy T*S EENTRO = 0.00014060
eigenvalues EBANDS = -11324955.19771512
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11305676.27685217 eV
energy without entropy =-11305676.27699277 energy(sigma->0) =-11305676.27689904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
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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 EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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