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 2026.03.07 23:07:09
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.32 1.33
NPAR = 4
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE I 08Apr2002
POTCAR: PAW_PBE N 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 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 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
POTCAR: PAW_PBE I 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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
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 1.42 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.239 194.483 0.83E-04 0.12E-03 0.80E-07
0 9 10.239 190.334 0.80E-04 0.11E-03 0.78E-07
1 8 10.239 116.687 0.25E-03 0.31E-03 0.74E-07
1 8 10.239 88.696 0.25E-03 0.30E-03 0.73E-07
2 8 10.239 4.877 0.44E-04 0.81E-04 0.46E-07
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE I 08Apr2002 :
energy of atom 4 EATOM= -315.8678
kinetic energy error for atom= 0.0013 (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 0.544 0.955 0.213- 76 1.44 154 2.01 168 2.14 124 2.21
2 0.588 0.318 0.922- 75 1.79
3 0.094 0.309 0.325- 21 1.49 108 1.84 109 1.93
4 0.151 0.489 0.216- 178 1.02 122 1.72 114 1.73
5 0.014 0.160 0.216- 179 1.02 141 1.72 115 1.73
6 0.342 0.352 0.216- 18 0.92 180 1.02 106 1.72 113 1.73
7 0.355 0.018 0.361- 111 1.74 125 1.74
8 0.483 0.335 0.362- 144 1.74 112 1.74
9 0.170 0.150 0.361- 109 1.74 110 1.74
10 0.150 0.483 0.312- 128 1.74 114 1.75 108 1.76
11 0.020 0.166 0.312- 147 1.74 115 1.75 109 1.76
12 0.337 0.353 0.312- 107 1.72 112 1.74 113 1.75
13 0.352 0.017 0.264- 111 1.74 131 1.74 105 1.74
14 0.486 0.333 0.264- 112 1.74 150 1.74 106 1.74
15 0.170 0.151 0.264- 110 1.74 115 1.74 104 1.74
16 0.526 0.472 0.462-
17 0.740 0.072 0.971-
18 0.335 0.379 0.190- 180 0.47 6 0.92
19 0.169 0.334 0.258- 115 1.74 114 1.74 113 1.74
20 0.248 0.245 0.430-
21 0.169 0.335 0.362- 3 1.49 107 1.72 109 1.75 108 1.75
22 0.336 0.167 0.312- 138 0.58 112 1.73 111 1.73 110 1.73
23 0.795 0.615 0.132-
24 0.336 0.167 0.208- 106 1.74 105 1.74 104 1.74
25 0.439 0.716 0.832-
26 0.948 0.750 0.080-
27 0.951 0.357 0.775-
28 0.151 0.989 0.216- 187 1.02 116 1.09 104 1.72 132 1.73
29 0.014 0.660 0.216- 188 1.02 159 1.72 133 1.73
30 0.342 0.852 0.216- 189 1.02 154 1.68 124 1.72 131 1.73
31 0.355 0.518 0.361- 117 1.17 107 1.73 129 1.74
32 0.483 0.834 0.362- 152 1.05 162 1.74 130 1.74
33 0.169 0.650 0.361- 222 0.79 217 0.87 127 1.74 128 1.74
34 0.150 0.983 0.312- 110 1.74 132 1.75 126 1.77 116 1.95
35 0.020 0.666 0.312- 165 1.74 133 1.75 127 1.77
36 0.337 0.853 0.312- 90 1.12 125 1.71 130 1.74 131 1.75
37 0.352 0.517 0.264- 231 1.14 129 1.74 113 1.74 123 1.74
38 0.486 0.833 0.264- 154 1.41 130 1.74 168 1.74 124 1.74
39 0.170 0.651 0.264- 128 1.74 133 1.74 122 1.74 171 1.90
40 0.766 0.718 0.193- 158 1.46 96 1.66 49 1.72 160 2.09
41 0.109 0.382 0.052-
42 0.684 0.952 0.461-
43 0.169 0.834 0.258- 194 1.14 133 1.74 132 1.74 131 1.74 116 2.08
44 0.663 0.228 0.250- 151 1.03 63 1.30 67 1.59
45 0.168 0.834 0.362- 125 1.73 126 1.74 127 1.75
46 0.336 0.667 0.312- 171 0.93 130 1.73 129 1.73 128 1.73 231 2.46
47 0.220 0.378 0.571-
48 0.336 0.667 0.208- 124 1.74 123 1.74 122 1.74 154 2.02
49 0.673 0.699 0.156- 208 0.89 40 1.72
50 0.216 0.434 0.407- 108 1.95
51 0.423 0.543 0.787-
52 0.651 0.489 0.216- 196 1.02 158 1.72 150 1.73
53 0.514 0.160 0.216- 197 1.02 105 1.72 151 1.73
54 0.842 0.352 0.216- 198 1.02 142 1.72 149 1.73
55 0.855 0.018 0.361- 161 1.73 147 1.74
56 0.984 0.335 0.362- 66 0.76 148 1.74 108 1.74
57 0.669 0.149 0.361- 145 1.73 146 1.74
58 0.650 0.483 0.312- 144 1.73 164 1.74 150 1.75
59 0.520 0.166 0.312- 68 1.60 111 1.74 151 1.75 145 1.77
60 0.837 0.353 0.312- 143 1.71 148 1.74 149 1.75
61 0.852 0.017 0.264- 147 1.74 167 1.74 141 1.74
62 0.986 0.333 0.264- 148 1.74 114 1.74 142 1.74
63 0.670 0.151 0.264- 44 1.30 146 1.74 151 1.74 140 1.74
64 0.969 0.428 0.695-
65 0.521 0.476 0.206-
66 0.013 0.392 0.359- 56 0.76 108 1.41 148 2.04
67 0.669 0.334 0.258- 44 1.59 151 1.74 150 1.74 149 1.74
68 0.489 0.114 0.360- 145 1.44 59 1.60 111 1.98
69 0.667 0.333 0.362- 144 1.73 143 1.74 145 1.76
70 0.836 0.167 0.312- 148 1.73 147 1.73 146 1.73
71 0.548 0.091 0.952- 102 2.12
72 0.836 0.167 0.208- 142 1.74 141 1.74 140 1.74
73 0.390 0.514 0.032- 157 2.09 232 2.31
74 0.386 0.112 0.779-
75 0.724 0.383 0.921- 2 1.79
76 0.651 0.989 0.216- 205 1.02 1 1.44 140 1.72 168 1.73
77 0.514 0.660 0.216- 206 1.02 123 1.72 169 1.73 231 2.11
78 0.842 0.852 0.216- 207 1.02 160 1.72 167 1.73
79 0.852 0.517 0.361- 143 1.73 165 1.74
80 0.983 0.834 0.362- 166 1.74 126 1.74
81 0.668 0.648 0.362- 164 1.75 163 1.75
82 0.650 0.983 0.312- 146 1.74 168 1.75 162 1.77 152 2.12
83 0.520 0.666 0.312- 129 1.74 169 1.75 163 1.76 231 1.78
84 0.837 0.853 0.312- 161 1.72 166 1.74 167 1.75
85 0.852 0.517 0.264- 165 1.74 149 1.74 159 1.74
86 0.986 0.833 0.264- 166 1.74 132 1.74 160 1.74 116 2.18
87 0.670 0.651 0.264- 164 1.74 169 1.74 158 1.74
88 0.190 0.005 0.483-
89 0.301 0.581 0.969-
90 0.357 0.823 0.342- 36 1.12 130 1.42 125 1.69
91 0.669 0.834 0.258- 169 1.74 168 1.74 167 1.74
92 0.789 0.805 0.940-
93 0.668 0.835 0.362- 161 1.73 163 1.75 162 1.76 152 1.97
94 0.836 0.667 0.312- 166 1.73 165 1.73 164 1.73
95 0.837 0.594 0.699- 101 1.73
96 0.836 0.667 0.208- 40 1.66 160 1.74 159 1.74 158 1.74
97 0.021 0.548 0.766- 134 2.19
98 0.934 0.682 0.449-
99 0.928 0.280 0.075-
100 0.504 0.870 0.803-
101 0.797 0.664 0.669- 95 1.73 103 2.49
102 0.429 0.125 0.949- 71 2.12
103 0.963 0.798 0.698- 101 2.49
104 0.206 0.119 0.214- 181 1.49 28 1.72 24 1.74 15 1.74 116 2.44
105 0.384 0.085 0.214- 182 1.49 53 1.72 24 1.74 13 1.74
106 0.418 0.297 0.214- 183 1.49 6 1.72 24 1.74 14 1.74
107 0.298 0.387 0.359- 224 1.66 12 1.72 21 1.72 31 1.73
108 0.115 0.413 0.362- 66 1.41 56 1.74 21 1.75 10 1.76 3 1.84 50 1.95
109 0.091 0.203 0.361- 9 1.74 21 1.75 11 1.76 3 1.93
110 0.205 0.114 0.312- 22 1.73 15 1.74 34 1.74 9 1.74 138 1.78
111 0.389 0.089 0.312- 138 1.45 22 1.73 13 1.74 7 1.74 59 1.74 68 1.98
112 0.414 0.298 0.312- 22 1.73 14 1.74 12 1.74 8 1.74 138 2.18
113 0.300 0.386 0.262- 220 1.46 6 1.73 37 1.74 19 1.74 12 1.75 231 2.74
114 0.116 0.412 0.262- 4 1.73 62 1.74 19 1.74 10 1.75
115 0.091 0.203 0.262- 228 1.61 5 1.73 15 1.74 19 1.74 11 1.75
116 0.140 0.952 0.248- 132 0.68 28 1.09 34 1.95 43 2.08 86 2.18 104 2.44
117 0.367 0.591 0.380- 31 1.17 129 2.05
118 0.364 0.934 0.788-
119 0.541 0.166 0.541- 173 2.65
120 0.378 0.778 0.481- 214 0.95 229 1.59
121 0.639 0.787 0.652- 184 1.36
122 0.206 0.619 0.214- 190 1.49 4 1.72 48 1.74 39 1.74
123 0.384 0.585 0.214- 191 1.49 77 1.72 48 1.74 37 1.74 231 1.83
124 0.418 0.797 0.214- 154 0.40 204 1.23 192 1.49 30 1.72 48 1.74 38 1.74 1 2.21
125 0.299 0.887 0.359- 90 1.69 36 1.71 45 1.73 7 1.74
126 0.114 0.912 0.362- 80 1.74 45 1.74 34 1.77
127 0.091 0.702 0.362- 217 1.32 223 1.60 213 1.71 33 1.74 45 1.75 35 1.77
128 0.205 0.614 0.312- 171 1.13 46 1.73 39 1.74 10 1.74 33 1.74
129 0.389 0.589 0.312- 231 1.30 46 1.73 37 1.74 31 1.74 83 1.74 117 2.05 171 2.52
130 0.414 0.798 0.312- 90 1.42 46 1.73 38 1.74 36 1.74 32 1.74 171 2.00 152 2.06 154 2.64
131 0.300 0.886 0.262- 194 1.50 30 1.73 13 1.74 43 1.74 36 1.75
132 0.116 0.912 0.262- 116 0.68 28 1.73 86 1.74 43 1.74 34 1.75
133 0.091 0.703 0.262- 29 1.73 39 1.74 43 1.74 35 1.75
134 0.100 0.583 0.830- 155 2.05 97 2.19
135 0.775 0.903 0.784- 203 1.31
136 0.418 0.316 0.990-
137 0.386 0.009 0.457-
138 0.328 0.135 0.300- 22 0.58 111 1.45 110 1.78 112 2.18
139 0.242 0.632 0.110-
140 0.706 0.119 0.214- 199 1.49 76 1.72 72 1.74 63 1.74
141 0.884 0.085 0.214- 200 1.49 5 1.72 72 1.74 61 1.74
142 0.918 0.297 0.214- 201 1.49 54 1.72 72 1.74 62 1.74
143 0.798 0.387 0.359- 60 1.71 79 1.73 69 1.74
144 0.614 0.410 0.360- 58 1.73 69 1.73 8 1.74
145 0.590 0.200 0.362- 68 1.44 57 1.73 69 1.76 59 1.77
146 0.705 0.114 0.312- 70 1.73 63 1.74 82 1.74 57 1.74
147 0.889 0.089 0.312- 202 1.38 70 1.73 61 1.74 55 1.74 11 1.74
148 0.914 0.298 0.312- 70 1.73 62 1.74 56 1.74 60 1.74 66 2.04
149 0.800 0.386 0.262- 54 1.73 85 1.74 67 1.74 60 1.75
150 0.616 0.412 0.262- 52 1.73 14 1.74 67 1.74 58 1.75
151 0.591 0.203 0.262- 44 1.03 53 1.73 63 1.74 67 1.74 59 1.75
152 0.549 0.846 0.345- 32 1.05 162 1.14 93 1.97 130 2.06 82 2.12 163 2.60
153 0.503 0.433 0.735-
154 0.428 0.814 0.225- 124 0.40 204 1.35 38 1.41 30 1.68 192 1.69 1 2.01 48 2.02 130 2.64
155 0.147 0.495 0.863- 134 2.05
156 0.183 0.842 0.629-
157 0.301 0.369 0.059- 232 0.58 73 2.09
158 0.706 0.619 0.214- 40 1.46 208 1.49 52 1.72 96 1.74 87 1.74
159 0.884 0.585 0.214- 209 1.49 29 1.72 96 1.74 85 1.74
160 0.918 0.797 0.214- 210 1.49 78 1.72 96 1.74 86 1.74 40 2.09
161 0.799 0.887 0.359- 175 0.61 84 1.72 93 1.73 55 1.73
162 0.615 0.913 0.362- 152 1.14 32 1.74 93 1.76 82 1.77
163 0.591 0.703 0.361- 93 1.75 81 1.75 83 1.76 152 2.60
164 0.705 0.614 0.312- 94 1.73 87 1.74 58 1.74 81 1.75
165 0.889 0.589 0.312- 94 1.73 85 1.74 35 1.74 79 1.74
166 0.914 0.798 0.312- 94 1.73 86 1.74 80 1.74 84 1.74
167 0.800 0.886 0.262- 78 1.73 61 1.74 91 1.74 84 1.75
168 0.616 0.912 0.262- 76 1.73 38 1.74 91 1.74 82 1.75 1 2.14
169 0.591 0.703 0.262- 77 1.73 87 1.74 91 1.74 83 1.75 231 2.27
170 0.943 0.972 0.543-
171 0.283 0.671 0.299- 46 0.93 128 1.13 39 1.90 130 2.00 129 2.52
172 0.173 0.829 0.018-
173 0.355 0.122 0.562- 119 2.65
174 0.261 0.115 0.058-
175 0.814 0.918 0.374- 161 0.61
176 0.564 0.027 0.171-
177 0.682 0.953 0.992-
178 0.153 0.453 0.187- 4 1.02
179 0.049 0.198 0.187- 5 1.02
180 0.305 0.349 0.187- 18 0.47 6 1.02
181 0.170 0.154 0.175- 104 1.49
182 0.349 0.014 0.175- 105 1.49
183 0.488 0.333 0.175- 106 1.49
184 0.728 0.869 0.664- 121 1.36
185 0.177 0.527 0.625-
186 0.662 0.533 0.509-
187 0.153 0.953 0.187- 28 1.02
188 0.049 0.698 0.187- 29 1.02
189 0.305 0.849 0.187- 30 1.02
190 0.170 0.654 0.175- 122 1.49
191 0.349 0.514 0.175- 123 1.49
192 0.488 0.833 0.175- 124 1.49 154 1.69
193 0.545 0.654 0.755-
194 0.214 0.817 0.233- 43 1.14 131 1.50
195 0.505 0.449 0.950-
196 0.653 0.453 0.187- 52 1.02
197 0.549 0.198 0.187- 53 1.02
198 0.805 0.349 0.187- 54 1.02
199 0.670 0.154 0.175- 140 1.49
200 0.849 0.014 0.175- 141 1.49
201 0.988 0.333 0.175- 142 1.49
202 0.894 0.120 0.356- 147 1.38
203 0.702 0.886 0.812- 135 1.31
204 0.499 0.808 0.201- 124 1.23 154 1.35
205 0.653 0.953 0.187- 76 1.02
206 0.549 0.698 0.187- 77 1.02
207 0.805 0.849 0.187- 78 1.02
208 0.670 0.654 0.175- 49 0.89 158 1.49
209 0.849 0.514 0.175- 159 1.49
210 0.988 0.833 0.175- 160 1.49
211 0.068 0.532 0.494-
212 0.592 0.297 0.878-
213 0.173 0.724 0.319- 127 1.71
214 0.390 0.765 0.511- 120 0.95
215 0.381 0.957 0.189-
216 0.128 0.504 0.035-
217 0.106 0.626 0.353- 223 0.59 33 0.87 127 1.32
218 0.740 0.215 0.833-
219 0.627 0.348 0.544-
220 0.241 0.420 0.287- 113 1.46
221 0.040 0.766 0.487-
222 0.225 0.687 0.370- 33 0.79
223 0.067 0.588 0.356- 217 0.59 127 1.60
224 0.249 0.316 0.404- 107 1.66
225 0.082 0.652 0.677-
226 0.465 0.116 0.115-
227 0.734 0.064 0.871-
228 0.060 0.097 0.237- 115 1.61
229 0.433 0.898 0.480- 120 1.59
230 0.394 0.025 0.675-
231 0.423 0.592 0.272- 37 1.14 129 1.30 83 1.78 123 1.83 77 2.11 169 2.27 46 2.46 113 2.74
232 0.305 0.374 0.078- 157 0.58 73 2.31
-----------------------------------------------------------------------------
| |
| 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 hexagonal cell.
ALAT = 15.2200600000
C/A-ratio = 1.9710828998
Lattice vectors:
A1 = ( 15.2200600000, 0.0000000000, 0.0000000000)
A2 = ( -7.6100300000, 13.1809586000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 30.0000000000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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 : 6018.4494
direct lattice vectors reciprocal lattice vectors
15.220060000 0.000000000 0.000000000 0.065702763 0.037933508 0.000000000
-7.610030000 13.180958600 0.000000000 0.000000000 0.075867016 0.000000000
0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333
length of vectors
15.220060000 15.220059994 30.000000000 0.075867016 0.075867016 0.033333333
position of ions in fractional coordinates (direct lattice)
0.544321480 0.954643710 0.212599500
0.588355310 0.317623140 0.922336180
0.094013870 0.308689070 0.324808230
0.151131940 0.488973210 0.215698860
0.013755800 0.160261440 0.215705820
0.342415580 0.351505280 0.215728250
0.354563190 0.018072370 0.361132990
0.482800970 0.334767760 0.361912330
0.169626440 0.149855980 0.361385850
0.150313150 0.482544590 0.311628830
0.020310780 0.165961460 0.311631450
0.336889410 0.352536590 0.311659440
0.351738000 0.017155260 0.263963270
0.485630790 0.332708880 0.263960490
0.170094250 0.151061530 0.263934460
0.525849090 0.472071100 0.461992240
0.739813010 0.071735790 0.971482600
0.334747350 0.379413160 0.189671870
0.169146750 0.333635000 0.257924250
0.247530500 0.244650820 0.429683580
0.168529190 0.334921330 0.361610130
0.335850270 0.167021310 0.312373440
0.795075930 0.614726200 0.131740660
0.335802040 0.166916950 0.208412940
0.438821400 0.716388610 0.832194650
0.947540170 0.749548480 0.080220680
0.951352330 0.357486330 0.775114360
0.151131940 0.988973210 0.215698860
0.013755800 0.660261440 0.215705820
0.342415580 0.851505280 0.215728250
0.354643210 0.518102450 0.361253010
0.483357610 0.834468230 0.361725270
0.169275600 0.649648870 0.361251840
0.150313150 0.982544590 0.311628830
0.020310780 0.665961460 0.311631450
0.336889410 0.852536590 0.311659440
0.351738000 0.517155250 0.263963270
0.485630790 0.832708880 0.263960490
0.170094250 0.651061530 0.263934460
0.766237570 0.718478010 0.193376050
0.108641440 0.381702230 0.051564050
0.683931210 0.952478690 0.460828940
0.169146750 0.833635000 0.257924250
0.662663380 0.227571710 0.249712140
0.168316300 0.834479750 0.361798250
0.335850270 0.667021310 0.312373440
0.220236020 0.377910910 0.571386050
0.335802040 0.666916950 0.208412940
0.672786730 0.698603840 0.155764500
0.215652380 0.434037130 0.406892250
0.423337040 0.543253460 0.786797140
0.651131940 0.488973210 0.215698860
0.513755800 0.160261440 0.215705820
0.842415580 0.351505280 0.215728250
0.854812580 0.017597260 0.361125500
0.983611990 0.334659700 0.361505490
0.669215590 0.149093440 0.361471540
0.650313150 0.482544590 0.311628830
0.520310780 0.165961460 0.311631450
0.836889410 0.352536590 0.311659440
0.851738000 0.017155260 0.263963270
0.985630790 0.332708880 0.263960490
0.670094250 0.151061530 0.263934460
0.969401040 0.427537190 0.694598780
0.521096850 0.476391400 0.205851670
0.013268600 0.392063360 0.359196380
0.669146750 0.333635000 0.257924250
0.488541520 0.114295360 0.359922600
0.667184880 0.332942140 0.362096000
0.835850270 0.167021310 0.312373440
0.547935270 0.090618760 0.951924190
0.835802040 0.166916950 0.208412940
0.390090850 0.514482800 0.032376920
0.386001390 0.111810270 0.779008930
0.724394930 0.383098920 0.921466960
0.651131940 0.988973210 0.215698860
0.513755800 0.660261440 0.215705820
0.842415580 0.851505280 0.215728250
0.852480960 0.517295350 0.361103820
0.982657210 0.833742000 0.361813870
0.667889830 0.647597630 0.361643440
0.650313150 0.982544590 0.311628830
0.520310780 0.665961460 0.311631450
0.836889410 0.852536590 0.311659440
0.851738000 0.517155250 0.263963270
0.985630790 0.832708880 0.263960490
0.670094250 0.651061530 0.263934460
0.189629370 0.005395800 0.483158040
0.300911250 0.581418310 0.969245610
0.356717380 0.822700400 0.341881440
0.669146750 0.833635000 0.257924250
0.789467260 0.805344930 0.940318810
0.668433120 0.834678630 0.361897940
0.835850270 0.667021310 0.312373440
0.836567100 0.593663910 0.699389820
0.835802040 0.666916950 0.208412940
0.021340580 0.548243210 0.765926220
0.934031650 0.682258890 0.448875370
0.928106860 0.279606150 0.074579180
0.503882330 0.869689870 0.802893750
0.797037790 0.663500040 0.668558050
0.429134470 0.124791940 0.948600320
0.963211700 0.798325510 0.697615760
0.206126220 0.119177590 0.214109670
0.383537420 0.084984670 0.214120390
0.417712190 0.296579940 0.214139020
0.298349820 0.387442290 0.359006200
0.114790490 0.413315200 0.361903080
0.091127910 0.202810260 0.361230330
0.205004280 0.114003130 0.312363660
0.388855110 0.089189100 0.312375250
0.413668510 0.297858070 0.312386010
0.300250280 0.386412420 0.262332920
0.116364990 0.411957580 0.262322810
0.090838600 0.202538460 0.262310500
0.139517470 0.951863240 0.248109200
0.367435570 0.591279340 0.379748700
0.364191890 0.934084110 0.787550200
0.541290920 0.166166160 0.540799580
0.378001940 0.777743090 0.481317720
0.638560490 0.786733130 0.651654500
0.206126220 0.619177590 0.214109670
0.383537420 0.584984670 0.214120390
0.417712190 0.796579940 0.214139020
0.298621720 0.886590690 0.359137380
0.114186430 0.911992930 0.361643470
0.090590740 0.701995840 0.361708990
0.205004280 0.614003130 0.312363660
0.388855110 0.589189100 0.312375250
0.413668510 0.797858070 0.312386010
0.300250280 0.886412420 0.262332920
0.116364990 0.911957580 0.262322810
0.090838600 0.702538460 0.262310500
0.100084210 0.583276490 0.830297370
0.774928200 0.902676190 0.783709410
0.417514070 0.315746590 0.990044220
0.386426320 0.008973840 0.457310690
0.328375030 0.134954570 0.299977700
0.241795860 0.631587530 0.109709400
0.706126220 0.119177590 0.214109670
0.883537420 0.084984670 0.214120390
0.917712190 0.296579940 0.214139020
0.798385760 0.386616810 0.359045260
0.614046960 0.410201520 0.359554400
0.589787690 0.199924060 0.361948500
0.705004280 0.114003130 0.312363660
0.888855110 0.089189100 0.312375250
0.913668510 0.297858070 0.312386010
0.800250280 0.386412420 0.262332920
0.616364990 0.411957580 0.262322810
0.590838600 0.202538460 0.262310500
0.548933190 0.845580270 0.344967620
0.502700290 0.432564390 0.735336040
0.427664570 0.814406130 0.224802360
0.147005450 0.495303120 0.862821310
0.182896090 0.842280860 0.629452420
0.301423320 0.368970440 0.058597590
0.706126220 0.619177590 0.214109670
0.883537420 0.584984670 0.214120390
0.917712190 0.796579940 0.214139020
0.798558130 0.886646170 0.359176150
0.614617070 0.913426080 0.362335660
0.590678090 0.702744670 0.361448300
0.705004280 0.614003130 0.312363660
0.888855110 0.589189100 0.312375250
0.913668510 0.797858070 0.312386010
0.800250280 0.886412420 0.262332920
0.616364990 0.911957580 0.262322810
0.590838600 0.702538460 0.262310500
0.943306000 0.971555590 0.542763640
0.282707260 0.670906370 0.299074190
0.172534160 0.829429290 0.018281100
0.354678080 0.122467030 0.561839920
0.260930720 0.114866090 0.058022540
0.814140390 0.917546760 0.374201500
0.564464850 0.026774690 0.170873350
0.681812500 0.953265480 0.991792350
0.152975750 0.453492870 0.187157690
0.049163470 0.197609540 0.187157670
0.304598330 0.349004390 0.187253440
0.169825360 0.153605010 0.175431200
0.349130790 0.014208660 0.175468620
0.488465690 0.332910520 0.175476390
0.727892110 0.868676450 0.664486190
0.176634850 0.527483420 0.624846510
0.661716640 0.532523740 0.508541440
0.152975750 0.953492870 0.187157690
0.049163470 0.697609540 0.187157670
0.304598330 0.849004390 0.187253440
0.169825360 0.653605010 0.175431200
0.349130780 0.514208660 0.175468620
0.488465690 0.832910520 0.175476390
0.544882150 0.654105520 0.755091700
0.214351910 0.816621620 0.232727470
0.504508710 0.448711770 0.950026390
0.652975750 0.453492870 0.187157690
0.549163470 0.197609540 0.187157670
0.804598330 0.349004390 0.187253440
0.669825360 0.153605010 0.175431200
0.849130790 0.014208660 0.175468620
0.988465690 0.332910520 0.175476390
0.894037490 0.120336470 0.356036530
0.702019500 0.885564570 0.811623660
0.499068140 0.808081490 0.200519200
0.652975750 0.953492870 0.187157690
0.549163470 0.697609540 0.187157670
0.804598330 0.849004390 0.187253440
0.669825360 0.653605010 0.175431200
0.849130780 0.514208660 0.175468620
0.988465690 0.832910520 0.175476390
0.068431820 0.531576170 0.494237260
0.591640910 0.296646490 0.877841470
0.172853740 0.723853600 0.318889240
0.389500740 0.765028670 0.511256550
0.380548590 0.956930640 0.189160730
0.127973860 0.503535610 0.034567450
0.105985190 0.625571440 0.353366170
0.739741470 0.215123710 0.833325030
0.627002330 0.348263630 0.543943210
0.240913180 0.420377250 0.287478480
0.039576270 0.765758840 0.486586220
0.224632040 0.686563350 0.370271670
0.067332800 0.587609930 0.355694580
0.248640760 0.316049510 0.404229890
0.081982100 0.652247970 0.676704460
0.464813550 0.116068970 0.114654020
0.733513540 0.063933110 0.871227480
0.059898550 0.097280130 0.237493890
0.433478380 0.898430390 0.479805130
0.393956500 0.025003050 0.675344420
0.423272270 0.591676980 0.272298580
0.305056890 0.374385680 0.077791550
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065702763 0.037933508 0.000000000 1.000000000 -0.000000000 0.000000000
0.000000000 0.075867016 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 1.000000000
Length of vectors
0.075867016 0.075867016 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 552
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
total plane-waves NPLWV = 960000
max r-space proj IRMAX = 3042 max aug-charges IRDMAX= 9425
dimension x,y,z NGX = 80 NGY = 80 NGZ = 150
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 300
support grid NGXF= 160 NGYF= 160 NGZF= 300
ions per type = 100 74 56 2
NGX,Y,Z is equivalent to a cutoff of 8.74, 8.74, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.48, 17.48, 16.62 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. 24.82 24.82 48.92*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -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= -0.529E-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 = 14.00 28.09 1.00126.90
Ionic Valenz
ZVAL = 5.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.32 1.33
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 866.0000 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 = 0.45E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.94 175.06
Fermi-wavevector in a.u.,A,eV,Ry = 0.857866 1.621131 10.012982 0.735933
Thomas-Fermi vector in A = 1.974984
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 119
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 : 6018.45
direct lattice vectors reciprocal lattice vectors
15.220060000 0.000000000 0.000000000 0.065702763 0.037933508 0.000000000
-7.610030000 13.180958600 0.000000000 0.000000000 0.075867016 0.000000000
0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333
length of vectors
15.220060000 15.220059994 30.000000000 0.075867016 0.075867016 0.033333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.54432148 0.95464371 0.21259950
0.58835531 0.31762314 0.92233618
0.09401387 0.30868907 0.32480823
0.15113194 0.48897321 0.21569886
0.01375580 0.16026144 0.21570582
0.34241558 0.35150528 0.21572825
0.35456319 0.01807237 0.36113299
0.48280097 0.33476776 0.36191233
0.16962644 0.14985598 0.36138585
0.15031315 0.48254459 0.31162883
0.02031078 0.16596146 0.31163145
0.33688941 0.35253659 0.31165944
0.35173800 0.01715526 0.26396327
0.48563079 0.33270888 0.26396049
0.17009425 0.15106153 0.26393446
0.52584909 0.47207110 0.46199224
0.73981301 0.07173579 0.97148260
0.33474735 0.37941316 0.18967187
0.16914675 0.33363500 0.25792425
0.24753050 0.24465082 0.42968358
0.16852919 0.33492133 0.36161013
0.33585027 0.16702131 0.31237344
0.79507593 0.61472620 0.13174066
0.33580204 0.16691695 0.20841294
0.43882140 0.71638861 0.83219465
0.94754017 0.74954848 0.08022068
0.95135233 0.35748633 0.77511436
0.15113194 0.98897321 0.21569886
0.01375580 0.66026144 0.21570582
0.34241558 0.85150528 0.21572825
0.35464321 0.51810245 0.36125301
0.48335761 0.83446823 0.36172527
0.16927560 0.64964887 0.36125184
0.15031315 0.98254459 0.31162883
0.02031078 0.66596146 0.31163145
0.33688941 0.85253659 0.31165944
0.35173800 0.51715525 0.26396327
0.48563079 0.83270888 0.26396049
0.17009425 0.65106153 0.26393446
0.76623757 0.71847801 0.19337605
0.10864144 0.38170223 0.05156405
0.68393121 0.95247869 0.46082894
0.16914675 0.83363500 0.25792425
0.66266338 0.22757171 0.24971214
0.16831630 0.83447975 0.36179825
0.33585027 0.66702131 0.31237344
0.22023602 0.37791091 0.57138605
0.33580204 0.66691695 0.20841294
0.67278673 0.69860384 0.15576450
0.21565238 0.43403713 0.40689225
0.42333704 0.54325346 0.78679714
0.65113194 0.48897321 0.21569886
0.51375580 0.16026144 0.21570582
0.84241558 0.35150528 0.21572825
0.85481258 0.01759726 0.36112550
0.98361199 0.33465970 0.36150549
0.66921559 0.14909344 0.36147154
0.65031315 0.48254459 0.31162883
0.52031078 0.16596146 0.31163145
0.83688941 0.35253659 0.31165944
0.85173800 0.01715526 0.26396327
0.98563079 0.33270888 0.26396049
0.67009425 0.15106153 0.26393446
0.96940104 0.42753719 0.69459878
0.52109685 0.47639140 0.20585167
0.01326860 0.39206336 0.35919638
0.66914675 0.33363500 0.25792425
0.48854152 0.11429536 0.35992260
0.66718488 0.33294214 0.36209600
0.83585027 0.16702131 0.31237344
0.54793527 0.09061876 0.95192419
0.83580204 0.16691695 0.20841294
0.39009085 0.51448280 0.03237692
0.38600139 0.11181027 0.77900893
0.72439493 0.38309892 0.92146696
0.65113194 0.98897321 0.21569886
0.51375580 0.66026144 0.21570582
0.84241558 0.85150528 0.21572825
0.85248096 0.51729535 0.36110382
0.98265721 0.83374200 0.36181387
0.66788983 0.64759763 0.36164344
0.65031315 0.98254459 0.31162883
0.52031078 0.66596146 0.31163145
0.83688941 0.85253659 0.31165944
0.85173800 0.51715525 0.26396327
0.98563079 0.83270888 0.26396049
0.67009425 0.65106153 0.26393446
0.18962937 0.00539580 0.48315804
0.30091125 0.58141831 0.96924561
0.35671738 0.82270040 0.34188144
0.66914675 0.83363500 0.25792425
0.78946726 0.80534493 0.94031881
0.66843312 0.83467863 0.36189794
0.83585027 0.66702131 0.31237344
0.83656710 0.59366391 0.69938982
0.83580204 0.66691695 0.20841294
0.02134058 0.54824321 0.76592622
0.93403165 0.68225889 0.44887537
0.92810686 0.27960615 0.07457918
0.50388233 0.86968987 0.80289375
0.79703779 0.66350004 0.66855805
0.42913447 0.12479194 0.94860032
0.96321170 0.79832551 0.69761576
0.20612622 0.11917759 0.21410967
0.38353742 0.08498467 0.21412039
0.41771219 0.29657994 0.21413902
0.29834982 0.38744229 0.35900620
0.11479049 0.41331520 0.36190308
0.09112791 0.20281026 0.36123033
0.20500428 0.11400313 0.31236366
0.38885511 0.08918910 0.31237525
0.41366851 0.29785807 0.31238601
0.30025028 0.38641242 0.26233292
0.11636499 0.41195758 0.26232281
0.09083860 0.20253846 0.26231050
0.13951747 0.95186324 0.24810920
0.36743557 0.59127934 0.37974870
0.36419189 0.93408411 0.78755020
0.54129092 0.16616616 0.54079958
0.37800194 0.77774309 0.48131772
0.63856049 0.78673313 0.65165450
0.20612622 0.61917759 0.21410967
0.38353742 0.58498467 0.21412039
0.41771219 0.79657994 0.21413902
0.29862172 0.88659069 0.35913738
0.11418643 0.91199293 0.36164347
0.09059074 0.70199584 0.36170899
0.20500428 0.61400313 0.31236366
0.38885511 0.58918910 0.31237525
0.41366851 0.79785807 0.31238601
0.30025028 0.88641242 0.26233292
0.11636499 0.91195758 0.26232281
0.09083860 0.70253846 0.26231050
0.10008421 0.58327649 0.83029737
0.77492820 0.90267619 0.78370941
0.41751407 0.31574659 0.99004422
0.38642632 0.00897384 0.45731069
0.32837503 0.13495457 0.29997770
0.24179586 0.63158753 0.10970940
0.70612622 0.11917759 0.21410967
0.88353742 0.08498467 0.21412039
0.91771219 0.29657994 0.21413902
0.79838576 0.38661681 0.35904526
0.61404696 0.41020152 0.35955440
0.58978769 0.19992406 0.36194850
0.70500428 0.11400313 0.31236366
0.88885511 0.08918910 0.31237525
0.91366851 0.29785807 0.31238601
0.80025028 0.38641242 0.26233292
0.61636499 0.41195758 0.26232281
0.59083860 0.20253846 0.26231050
0.54893319 0.84558027 0.34496762
0.50270029 0.43256439 0.73533604
0.42766457 0.81440613 0.22480236
0.14700545 0.49530312 0.86282131
0.18289609 0.84228086 0.62945242
0.30142332 0.36897044 0.05859759
0.70612622 0.61917759 0.21410967
0.88353742 0.58498467 0.21412039
0.91771219 0.79657994 0.21413902
0.79855813 0.88664617 0.35917615
0.61461707 0.91342608 0.36233566
0.59067809 0.70274467 0.36144830
0.70500428 0.61400313 0.31236366
0.88885511 0.58918910 0.31237525
0.91366851 0.79785807 0.31238601
0.80025028 0.88641242 0.26233292
0.61636499 0.91195758 0.26232281
0.59083860 0.70253846 0.26231050
0.94330600 0.97155559 0.54276364
0.28270726 0.67090637 0.29907419
0.17253416 0.82942929 0.01828110
0.35467808 0.12246703 0.56183992
0.26093072 0.11486609 0.05802254
0.81414039 0.91754676 0.37420150
0.56446485 0.02677469 0.17087335
0.68181250 0.95326548 0.99179235
0.15297575 0.45349287 0.18715769
0.04916347 0.19760954 0.18715767
0.30459833 0.34900439 0.18725344
0.16982536 0.15360501 0.17543120
0.34913079 0.01420866 0.17546862
0.48846569 0.33291052 0.17547639
0.72789211 0.86867645 0.66448619
0.17663485 0.52748342 0.62484651
0.66171664 0.53252374 0.50854144
0.15297575 0.95349287 0.18715769
0.04916347 0.69760954 0.18715767
0.30459833 0.84900439 0.18725344
0.16982536 0.65360501 0.17543120
0.34913078 0.51420866 0.17546862
0.48846569 0.83291052 0.17547639
0.54488215 0.65410552 0.75509170
0.21435191 0.81662162 0.23272747
0.50450871 0.44871177 0.95002639
0.65297575 0.45349287 0.18715769
0.54916347 0.19760954 0.18715767
0.80459833 0.34900439 0.18725344
0.66982536 0.15360501 0.17543120
0.84913079 0.01420866 0.17546862
0.98846569 0.33291052 0.17547639
0.89403749 0.12033647 0.35603653
0.70201950 0.88556457 0.81162366
0.49906814 0.80808149 0.20051920
0.65297575 0.95349287 0.18715769
0.54916347 0.69760954 0.18715767
0.80459833 0.84900439 0.18725344
0.66982536 0.65360501 0.17543120
0.84913078 0.51420866 0.17546862
0.98846569 0.83291052 0.17547639
0.06843182 0.53157617 0.49423726
0.59164091 0.29664649 0.87784147
0.17285374 0.72385360 0.31888924
0.38950074 0.76502867 0.51125655
0.38054859 0.95693064 0.18916073
0.12797386 0.50353561 0.03456745
0.10598519 0.62557144 0.35336617
0.73974147 0.21512371 0.83332503
0.62700233 0.34826363 0.54394321
0.24091318 0.42037725 0.28747848
0.03957627 0.76575884 0.48658622
0.22463204 0.68656335 0.37027167
0.06733280 0.58760993 0.35569458
0.24864076 0.31604951 0.40422989
0.08198210 0.65224797 0.67670446
0.46481355 0.11606897 0.11465402
0.73351354 0.06393311 0.87122748
0.05989855 0.09728013 0.23749389
0.43347838 0.89843039 0.47980513
0.39395650 0.02500305 0.67534442
0.42327227 0.59167698 0.27229858
0.30505689 0.37438568 0.07779155
position of ions in cartesian coordinates (Angst):
1.01973831 12.58311922 6.37798500
6.53768150 4.18657746 27.67008540
-0.91823634 4.06881785 9.74424690
-1.42086360 6.44513564 6.47096580
-1.01023026 2.11239941 6.47117460
2.53661995 4.63317654 6.47184750
5.25894175 0.23821116 10.83398970
4.80066703 4.41255999 10.85736990
1.44131609 1.97524547 10.84157550
-1.38440364 6.36040026 9.34886490
-0.95384040 2.18753113 9.34894350
2.44466301 4.64677020 9.34978320
5.22292142 0.22612277 7.91889810
4.85940520 4.38542197 7.91881470
1.43926192 1.99113577 7.91803380
4.41097947 6.22234963 13.85976720
10.71408689 0.94554648 29.14447800
2.20752922 5.00102915 5.69015610
0.03545132 4.39762912 7.73772750
1.90562898 3.22473233 12.89050740
0.01626301 4.41458418 10.84830390
3.84062408 2.20150097 9.37120320
7.42301854 8.10268059 3.95221980
3.84068420 2.20012541 6.25238820
1.22714922 9.44268861 24.96583950
8.71753182 9.87976748 2.40662040
11.75915785 4.71201252 23.25343080
-5.22587860 13.03561494 6.47096580
-4.81524526 8.70287871 6.47117460
-1.26839505 11.22365584 6.47184750
1.45491575 6.82908694 10.83759030
1.00640356 10.99909119 10.85175810
-2.36746260 8.56299486 10.83755520
-5.18941864 12.95087956 9.34886490
-4.75885540 8.77801043 9.34894350
-1.36035199 11.23724950 9.34978320
1.41790650 6.81660194 7.91889810
1.05439020 10.97590127 7.91881470
-2.36575308 8.58161507 7.91803380
6.19454258 9.47022890 5.80128150
-1.25123619 5.03120129 1.54692150
3.16108265 12.55458218 13.82486820
-3.76956368 10.98810842 7.73772750
8.35394886 2.99961329 7.49136420
-3.78863175 10.99924304 10.85394750
0.03560908 8.79198027 9.37120320
0.47609208 4.98122806 17.14158150
0.03566920 8.79060471 6.25238820
4.92345822 9.20826829 4.67293500
-0.02079342 5.72102544 12.20676750
2.30904002 7.16060137 23.60391420
6.18916640 6.44513564 6.47096580
6.59979974 2.11239941 6.47117460
10.14664995 4.63317654 6.47184750
12.87638308 0.23194876 10.83376500
12.42386315 4.41113565 10.84516470
9.05089588 1.96519446 10.84414620
6.22562636 6.36040026 9.34886490
6.65618960 2.18753113 9.34894350
10.05469301 4.64677020 9.34978320
12.83295142 0.22612277 7.91889810
12.46943520 4.38542197 7.91881470
9.04929192 1.99113577 7.91803380
11.50077115 5.63535000 20.83796340
4.30577248 6.27929532 6.17555010
-2.78166504 5.16777092 10.77589140
7.64548132 4.39762912 7.73772750
6.56584013 1.50652241 10.79767800
7.62089423 4.38849656 10.86288000
11.45065408 2.20150097 9.37120320
7.64999620 1.19444212 28.55772570
11.45071420 2.20012541 6.25238820
2.02197660 6.78137649 0.97130760
5.02408481 1.47376654 23.37026790
8.10994002 5.04961100 27.64400880
2.38415140 13.03561494 6.47096580
2.79478474 8.70287871 6.47117460
6.34163495 11.22365584 6.47184750
9.03817823 6.81844859 10.83311460
8.61130006 10.98951879 10.85441610
5.23708589 8.53595755 10.84930320
2.42061136 12.95087956 9.34886490
2.85117460 8.77801043 9.34894350
6.24967801 11.23724950 9.34978320
9.02793650 6.81660194 7.91889810
8.66442020 10.97590127 7.91881470
5.24427692 8.58161507 7.91803380
2.84510819 0.07112182 14.49474120
0.15527650 7.66365067 29.07736830
-0.83151480 10.84397991 10.25644320
3.84046632 10.98810842 7.73772750
5.88703999 10.61521818 28.20956430
3.82166278 11.00186447 10.85693820
7.64563908 8.79198027 9.37120320
8.21480129 7.82505942 20.98169460
7.64569920 8.79060471 6.25238820
-3.84734237 7.22637105 22.97778660
9.02400713 8.99282618 13.46626110
11.99803091 3.68547709 2.23737540
1.05075329 11.46334617 24.08681250
7.08170778 8.74556656 20.05674150
5.58178197 1.64487739 28.45800960
8.58485879 10.52269550 20.92847280
2.23030840 1.57087488 6.42329010
5.19072666 1.12017942 6.42361170
4.10062235 3.90920791 6.42417060
1.59245471 5.10686078 10.77018600
-1.39822293 5.44789054 10.85709240
-0.15641991 2.67323364 10.83690990
2.25261020 1.50267054 9.37090980
5.23966638 1.17559783 9.37125750
4.02935069 3.92605489 9.37158030
1.62921717 5.09328611 7.86998760
-1.36392741 5.42999581 7.86968430
-0.15875481 2.66965106 7.86931500
-5.12024355 12.54646996 7.44327600
1.09273791 7.79362850 11.39246100
-1.56538568 12.31212398 23.62650600
6.97395082 2.19022928 16.22398740
-0.16543604 10.25139947 14.43953160
3.73186625 10.36989682 19.54963500
-1.57470660 8.16135418 6.42329010
1.38571166 7.71065872 6.42361170
0.29560735 10.49968721 6.42417060
-2.20194125 11.68611518 10.77412140
-5.20236924 12.02094105 10.84930410
-3.96341290 9.25297810 10.85126970
-1.55240480 8.09314984 9.37090980
1.43465138 7.76607713 9.37125750
0.22433569 10.51653419 9.37158030
-2.17579783 11.68376541 7.86998760
-5.16894241 12.02047511 7.86968430
-3.96376981 9.26013036 7.86931500
-2.91546391 7.68814327 24.90892110
4.92506081 11.89813749 23.51128230
3.95174817 4.16184273 29.70132660
5.81314058 0.11828381 13.71932070
3.97087933 1.77883060 8.99933100
-1.12625255 8.32492909 3.29128200
9.84033840 1.57087488 6.42329010
12.80075666 1.12017942 6.42361170
11.71065235 3.90920791 6.42417060
9.20931365 5.09598017 10.77135780
6.22418570 5.40684925 10.78663200
7.45517593 2.63519076 10.85845500
9.86264020 1.50267054 9.37090980
12.84969638 1.17559783 9.37125750
11.63938069 3.92605489 9.37158030
9.23924717 5.09328611 7.86998760
6.24610259 5.42999581 7.86968430
7.45127519 2.66965106 7.86931500
1.91990487 11.14555853 10.34902860
4.35930059 5.70161332 22.06008120
0.31142533 10.73465348 6.74407080
-1.53183983 6.52856992 25.88463930
-3.62609315 11.10206915 18.88357260
1.77980490 4.86338409 1.75792770
6.03532340 8.16135418 6.42329010
8.99574166 7.71065872 6.42361170
7.90563735 10.49968721 6.42417060
5.40669870 11.68684646 10.77528450
2.40330881 12.03983134 10.87006980
3.64224795 9.26284840 10.84344900
6.05762520 8.09314984 9.37090980
9.04468138 7.76607713 9.37125750
7.83436569 10.51653419 9.37158030
5.43423217 11.68376541 7.86998760
2.44108759 12.02047511 7.86968430
3.64626019 9.26013036 7.86931500
6.96360673 12.80603401 16.28290920
-0.80279614 8.84318909 8.97222570
-3.68600151 10.93267313 0.54843300
4.46624389 1.61423285 16.85519760
3.09724682 1.51404518 1.74067620
5.40870721 12.09414586 11.22604500
8.38743269 0.35291608 5.12620050
3.12284826 12.56495283 29.75377050
-1.12279425 5.97747074 5.61473070
-0.75554356 2.60468317 5.61473010
1.98007098 4.60021242 5.61760320
1.41581343 2.02466128 5.26293600
5.20566324 0.18728376 5.26405860
4.90101807 4.38807978 5.26429170
4.46790774 11.44998832 19.93458570
-1.32577164 6.95273712 18.74539530
6.01884533 7.01917337 15.25624320
-4.92780925 12.56795004 5.61473070
-4.56055856 9.19516247 5.61473010
-1.82494402 11.19069172 5.61760320
-2.38920157 8.61514058 5.26293600
1.40064809 6.77776306 5.26405860
1.09600307 10.97855908 5.26429170
3.31537639 8.62173778 22.65275100
-2.95206610 10.76385577 6.98182410
4.26394281 5.91445126 28.50079170
6.48723575 5.97747074 5.61473070
6.85448644 2.60468317 5.61473010
9.59010098 4.60021242 5.61760320
9.02584343 2.02466128 5.26293600
12.81569324 0.18728376 5.26405860
12.51104807 4.38807978 5.26429170
12.69154009 1.58615003 10.68109590
3.94560597 11.67258993 24.34870980
1.44632265 10.65128867 6.01557600
2.68222075 12.56795004 5.61473070
3.04947144 9.19516247 5.61473010
5.78508598 11.19069172 5.61760320
5.22082843 8.61514058 5.26293600
9.01067809 6.77776306 5.26405860
8.70603307 10.97855908 5.26429170
-3.00377419 7.00668349 14.82711780
6.74732146 3.91008510 26.33524410
-2.87770332 9.54108433 9.56667720
0.10633350 10.08381123 15.33769650
-1.49029851 12.61326315 5.67482190
-1.88415127 6.63708203 1.03702350
-3.14751647 8.24563125 10.60098510
9.62181167 2.83553672 24.99975090
6.89271641 4.59044849 16.31829630
0.46762957 5.54097513 8.62435440
-5.22509454 10.09343557 14.59758660
-1.80585456 9.04956309 11.10815010
-3.44691994 7.74526216 10.67083740
1.37918103 4.16583551 12.12689670
-3.71585414 8.59725349 20.30113380
6.19120178 1.52990029 3.43962060
10.67758720 0.84269968 26.13682440
0.17135482 1.28224537 7.12481670
-0.23951527 11.84217378 14.39415390
5.80576761 0.32956417 20.26033260
1.93954978 7.79886978 8.16895740
1.79389791 4.93476215 2.33374650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 109159
maximum and minimum number of plane-waves per node : 109159 109159
maximum number of plane-waves: 109159
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 48
IXMIN= -24 IYMIN= -24 IZMIN= -48
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 196 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 565032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 42259. kBytes
fftplans : 68655. kBytes
grid : 177459. kBytes
one-center: 1881. kBytes
wavefun : 244778. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 97
(NGX =160 NGY =160 NGZ =300)
gives a total of 232897 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 866.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2920
Maximum index for augmentation-charges 2261 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.097
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.7932034E+04 (-0.3062385E+05)
number of electron 866.0000000 magnetization
augmentation part 866.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227150.34053663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1398.32281736
PAW double counting = 27677.79599520 -26442.92363683
entropy T*S EENTRO = 0.01753132
eigenvalues EBANDS = -2483.58032859
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7932.03391592 eV
energy without entropy = 7932.01638460 energy(sigma->0) = 7932.02807215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.6514625E+04 (-0.6222393E+04)
number of electron 866.0000000 magnetization
augmentation part 866.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227150.34053663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1398.32281736
PAW double counting = 27677.79599520 -26442.92363683
entropy T*S EENTRO = -0.03422689
eigenvalues EBANDS = -8998.15317376
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1417.40931254 eV
energy without entropy = 1417.44353943 energy(sigma->0) = 1417.42072151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1282071E+04 (-0.1230085E+04)
number of electron 866.0000000 magnetization
augmentation part 866.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227150.34053663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1398.32281736
PAW double counting = 27677.79599520 -26442.92363683
entropy T*S EENTRO = -0.24317986
eigenvalues EBANDS = -10280.01516022
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.33837311 eV
energy without entropy = 135.58155297 energy(sigma->0) = 135.41943306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9993425E+02 (-0.9357168E+02)
number of electron 866.0000000 magnetization
augmentation part 866.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227150.34053663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1398.32281736
PAW double counting = 27677.79599520 -26442.92363683
entropy T*S EENTRO = -0.29371237
eigenvalues EBANDS = -10379.89887422
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.40412659 eV
energy without entropy = 35.69783897 energy(sigma->0) = 35.50203072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4750918E+01 (-0.4596492E+01)
number of electron 865.9999754 magnetization
augmentation part 11.9662045 magnetization
Broyden mixing:
rms(total) = 0.34745E+03 rms(broyden)= 0.34745E+03
rms(prec ) = 0.34749E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227150.34053663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1398.32281736
PAW double counting = 27677.79599520 -26442.92363683
entropy T*S EENTRO = -0.30666319
eigenvalues EBANDS = -10384.63684093
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.65320907 eV
energy without entropy = 30.95987226 energy(sigma->0) = 30.75543013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4410624E+03 (-0.3141334E+03)
number of electron 865.9999845 magnetization
augmentation part 2.7035017 magnetization
Broyden mixing:
rms(total) = 0.49365E+02 rms(broyden)= 0.49362E+02
rms(prec ) = 0.51616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -232183.17220990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1496.88647149
PAW double counting = 6320560.79495054 -6319361.86014975
entropy T*S EENTRO = -0.08637000
eigenvalues EBANDS = -5855.71395474
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40918829 eV
energy without entropy = -410.32281829 energy(sigma->0) = -410.38039829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3212632E+04 (-0.5298782E+04)
number of electron 865.9999816 magnetization
augmentation part 6.0158443 magnetization
Broyden mixing:
rms(total) = 0.99211E+02 rms(broyden)= 0.99210E+02
rms(prec ) = 0.10205E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
1.0005 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -219758.39833868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1506.61022567
PAW double counting = 5972165.92999072 -5970969.91469652
entropy T*S EENTRO = -0.02393470
eigenvalues EBANDS = -21499.98601412
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3623.04069356 eV
energy without entropy = -3623.01675886 energy(sigma->0) = -3623.03271533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2755596E+04 (-0.5050377E+03)
number of electron 865.9999785 magnetization
augmentation part 6.5041164 magnetization
Broyden mixing:
rms(total) = 0.95445E+02 rms(broyden)= 0.95445E+02
rms(prec ) = 0.97509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
1.4202 0.4386 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224782.40961588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1488.72070811
PAW double counting = 6936911.89664412 -6935719.60082776
entropy T*S EENTRO = -0.07103505
eigenvalues EBANDS = -13698.72266822
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -867.44472058 eV
energy without entropy = -867.37368553 energy(sigma->0) = -867.42104223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6504890E+03 (-0.2911880E+04)
number of electron 865.9999877 magnetization
augmentation part -0.1132493 magnetization
Broyden mixing:
rms(total) = 0.11812E+03 rms(broyden)= 0.11812E+03
rms(prec ) = 0.11947E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
1.4867 0.6045 0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -232529.23906899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1483.35713679
PAW double counting = 8719363.52538378 -8718182.78089951
entropy T*S EENTRO = -0.05552328
eigenvalues EBANDS = -5284.50479145
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.95568856 eV
energy without entropy = -216.90016529 energy(sigma->0) = -216.93718080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.5512382E+03 (-0.7817199E+03)
number of electron 865.9999830 magnetization
augmentation part 5.7213996 magnetization
Broyden mixing:
rms(total) = 0.14863E+03 rms(broyden)= 0.14863E+03
rms(prec ) = 0.14871E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
1.4945 0.6086 0.2475 0.2475 0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227421.34615414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1460.31978767
PAW double counting = 8917896.74318905 -8916712.01953861
entropy T*S EENTRO = 0.03643052
eigenvalues EBANDS = -9822.19332030
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.28246828 eV
energy without entropy = 334.24603776 energy(sigma->0) = 334.27032477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2841406E+03 (-0.2119305E+03)
number of electron 865.9999785 magnetization
augmentation part 10.5030238 magnetization
Broyden mixing:
rms(total) = 0.17046E+03 rms(broyden)= 0.17046E+03
rms(prec ) = 0.17058E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4783
1.4878 0.5720 0.2613 0.2613 0.1580 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227057.36911990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1458.70378392
PAW double counting = 9040053.59352669 -9038869.15874032
entropy T*S EENTRO = -0.04091236
eigenvalues EBANDS = -10468.32874403
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.14186808 eV
energy without entropy = 50.18278044 energy(sigma->0) = 50.15550553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2666050E+02 (-0.1587993E+02)
number of electron 865.9999778 magnetization
augmentation part 11.1253522 magnetization
Broyden mixing:
rms(total) = 0.16575E+03 rms(broyden)= 0.16575E+03
rms(prec ) = 0.16587E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4878
1.4501 0.3798 0.5710 0.2753 0.2753 0.2317 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227230.35471124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1468.33351995
PAW double counting = 9135772.88940946 -9134590.06387005
entropy T*S EENTRO = 0.05812661
eigenvalues EBANDS = -10276.80218313
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.80236567 eV
energy without entropy = 76.74423907 energy(sigma->0) = 76.78299014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.6220889E+01 (-0.1846261E+02)
number of electron 865.9999784 magnetization
augmentation part 8.6984679 magnetization
Broyden mixing:
rms(total) = 0.16772E+03 rms(broyden)= 0.16772E+03
rms(prec ) = 0.16783E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4535
1.4370 0.4730 0.5687 0.2837 0.2837 0.2369 0.2369 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227465.75621649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1480.84346186
PAW double counting = 9162692.86122938 -9161511.26484469
entropy T*S EENTRO = 0.23774457
eigenvalues EBANDS = -10046.64019379
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.02325493 eV
energy without entropy = 82.78551035 energy(sigma->0) = 82.94400674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.5134696E+01 (-0.1199234E+02)
number of electron 865.9999806 magnetization
augmentation part 8.9243961 magnetization
Broyden mixing:
rms(total) = 0.16673E+03 rms(broyden)= 0.16673E+03
rms(prec ) = 0.16684E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4089
1.4362 0.5688 0.4002 0.2881 0.2881 0.2377 0.2377 0.1232 0.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227563.46766915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1484.76436580
PAW double counting = 9171422.01014649 -9170240.90842359
entropy T*S EENTRO = 0.08645212
eigenvalues EBANDS = -9957.33838682
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.88855894 eV
energy without entropy = 77.80210682 energy(sigma->0) = 77.85974157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.9570563E+01 (-0.2358599E+00)
number of electron 865.9999807 magnetization
augmentation part 9.0868230 magnetization
Broyden mixing:
rms(total) = 0.16875E+03 rms(broyden)= 0.16875E+03
rms(prec ) = 0.16886E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5153
1.3603 1.1340 0.5944 0.3729 0.3729 0.3310 0.3310 0.2433 0.2433 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227509.78234436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1482.91525516
PAW double counting = 9139217.82048498 -9138036.37200869
entropy T*S EENTRO = 0.11266502
eigenvalues EBANDS = -10019.11813035
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.31799585 eV
energy without entropy = 68.20533083 energy(sigma->0) = 68.28044084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.3991682E+01 (-0.1784955E+02)
number of electron 865.9999786 magnetization
augmentation part 6.7654934 magnetization
Broyden mixing:
rms(total) = 0.16091E+03 rms(broyden)= 0.16091E+03
rms(prec ) = 0.16103E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
1.2371 1.3585 0.5853 0.3805 0.3805 0.3445 0.3445 0.2439 0.2439 0.1645
0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228130.08164149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1504.29133104
PAW double counting = 9117196.42101265 -9116016.72981926
entropy T*S EENTRO = 0.06471764
eigenvalues EBANDS = -9422.38136091
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.32631374 eV
energy without entropy = 64.26159611 energy(sigma->0) = 64.30474120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.3496506E+02 (-0.7666794E+01)
number of electron 865.9999815 magnetization
augmentation part 4.6972076 magnetization
Broyden mixing:
rms(total) = 0.15799E+03 rms(broyden)= 0.15799E+03
rms(prec ) = 0.15807E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4525
1.2423 1.3606 0.5847 0.3808 0.3808 0.3443 0.3443 0.2443 0.2443 0.1643
0.0696 0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228191.13175042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.14113406
PAW double counting = 9218160.60713420 -9216982.18989308
entropy T*S EENTRO = -0.28318090
eigenvalues EBANDS = -9334.59414286
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.29137507 eV
energy without entropy = 99.57455597 energy(sigma->0) = 99.38576871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.3002802E+00 (-0.2053523E+01)
number of electron 865.9999834 magnetization
augmentation part 5.1279255 magnetization
Broyden mixing:
rms(total) = 0.15817E+03 rms(broyden)= 0.15817E+03
rms(prec ) = 0.15826E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4241
1.2387 1.3616 0.5836 0.3801 0.3801 0.3436 0.3436 0.2445 0.2445 0.1668
0.0818 0.0818 0.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228167.70023328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1513.86415944
PAW double counting = 9230746.53398756 -9229568.10735422
entropy T*S EENTRO = -0.05144854
eigenvalues EBANDS = -9357.68952977
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.59165527 eV
energy without entropy = 99.64310381 energy(sigma->0) = 99.60880479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1258804E+01 (-0.1115004E+00)
number of electron 865.9999836 magnetization
augmentation part 5.1714337 magnetization
Broyden mixing:
rms(total) = 0.15819E+03 rms(broyden)= 0.15819E+03
rms(prec ) = 0.15828E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
1.3735 1.2090 0.5823 0.3802 0.3802 0.3440 0.3440 0.2448 0.2448 0.1716
0.1366 0.1072 0.1072 0.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228167.84356295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.12602216
PAW double counting = 9230296.13157264 -9229117.71423795
entropy T*S EENTRO = 0.04800967
eigenvalues EBANDS = -9359.15702642
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 98.33285124 eV
energy without entropy = 98.28484158 energy(sigma->0) = 98.31684802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1749195E+02 (-0.1157556E+01)
number of electron 865.9999812 magnetization
augmentation part 5.0062794 magnetization
Broyden mixing:
rms(total) = 0.15854E+03 rms(broyden)= 0.15854E+03
rms(prec ) = 0.15863E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
1.3727 1.2119 0.5826 0.3801 0.3801 0.3438 0.3438 0.2447 0.2447 0.1721
0.1097 0.1077 0.1077 0.0767 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228167.11602787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.14359495
PAW double counting = 9281443.59592239 -9280265.34187724
entropy T*S EENTRO = -0.01907371
eigenvalues EBANDS = -9377.16371123
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.84090137 eV
energy without entropy = 80.85997509 energy(sigma->0) = 80.84725928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.4072856E+01 (-0.3079759E-01)
number of electron 865.9999813 magnetization
augmentation part 5.0608920 magnetization
Broyden mixing:
rms(total) = 0.15819E+03 rms(broyden)= 0.15819E+03
rms(prec ) = 0.15829E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4378
1.3730 0.9500 0.9500 0.5746 0.3884 0.3884 0.3791 0.3791 0.2452 0.2452
0.2429 0.2429 0.2050 0.1816 0.1816 0.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228152.72859685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.11519583
PAW double counting = 9267212.34378226 -9266034.04638693
entropy T*S EENTRO = -0.09161846
eigenvalues EBANDS = -9395.56640449
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.76804543 eV
energy without entropy = 76.85966389 energy(sigma->0) = 76.79858491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1231934E+03 (-0.2762069E+02)
number of electron 865.9999824 magnetization
augmentation part 6.5084401 magnetization
Broyden mixing:
rms(total) = 0.16548E+03 rms(broyden)= 0.16548E+03
rms(prec ) = 0.16560E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4564
1.5081 1.3703 0.5372 0.5372 0.5609 0.3900 0.3900 0.4028 0.4028 0.2320
0.2320 0.2626 0.2626 0.2230 0.1846 0.1846 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227917.26624853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1499.44447056
PAW double counting = 9410098.61545273 -9408918.55827875
entropy T*S EENTRO = -0.12298266
eigenvalues EBANDS = -9741.27979478
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.42530736 eV
energy without entropy = -46.30232469 energy(sigma->0) = -46.38431313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.4791261E+02 (-0.4958053E+01)
number of electron 865.9999821 magnetization
augmentation part 5.2254110 magnetization
Broyden mixing:
rms(total) = 0.15639E+03 rms(broyden)= 0.15639E+03
rms(prec ) = 0.15651E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
1.3785 1.3785 1.2926 0.4898 0.4898 0.3962 0.3962 0.4855 0.3946 0.3946
0.2355 0.2355 0.2873 0.2873 0.2328 0.1845 0.1845 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227962.96650626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1511.77338865
PAW double counting = 9303060.70015170 -9301881.77317925
entropy T*S EENTRO = 0.10574442
eigenvalues EBANDS = -9659.09437081
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.48730254 eV
energy without entropy = 1.38155811 energy(sigma->0) = 1.45205440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2404603E+03 (-0.7309146E+02)
number of electron 865.9999731 magnetization
augmentation part 11.7565365 magnetization
Broyden mixing:
rms(total) = 0.19893E+03 rms(broyden)= 0.19893E+03
rms(prec ) = 0.19905E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
1.2873 0.9837 0.9837 0.3534 0.4048 0.4048 0.4396 0.4396 0.5194 0.3708
0.3708 0.2371 0.2371 0.2889 0.2889 0.2326 0.1844 0.1844 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227580.83206763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.60031410
PAW double counting = 8605031.30238682 -8603842.10093734
entropy T*S EENTRO = -0.08422587
eigenvalues EBANDS = -10233.60057232
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.97302816 eV
energy without entropy = -238.88880229 energy(sigma->0) = -238.94495287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2467303E+03 (-0.3327061E+02)
number of electron 865.9999776 magnetization
augmentation part 8.9621721 magnetization
Broyden mixing:
rms(total) = 0.18116E+03 rms(broyden)= 0.18116E+03
rms(prec ) = 0.18130E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4607
1.1999 1.1999 1.2631 0.5300 0.5300 0.3873 0.3873 0.5162 0.4033 0.4033
0.3143 0.3143 0.2424 0.2424 0.2982 0.2982 0.2362 0.1847 0.1847 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227319.17930056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1478.64065771
PAW double counting = 8669154.39575097 -8667968.97833490
entropy T*S EENTRO = -0.00699052
eigenvalues EBANDS = -10269.85660670
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.75725007 eV
energy without entropy = 7.76424060 energy(sigma->0) = 7.75958025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6238525E+02 (-0.1120102E+02)
number of electron 865.9999768 magnetization
augmentation part 8.3848674 magnetization
Broyden mixing:
rms(total) = 0.19094E+03 rms(broyden)= 0.19094E+03
rms(prec ) = 0.19111E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4685
1.2464 1.2464 1.2541 0.6351 0.6351 0.3912 0.3912 0.4604 0.4604 0.5163
0.3470 0.3470 0.2396 0.2396 0.3005 0.3005 0.2332 0.1849 0.1849 0.1459
0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227222.18614758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1469.28992845
PAW double counting = 8312445.56664941 -8311258.68928593
entropy T*S EENTRO = 0.10400991
eigenvalues EBANDS = -10421.45522630
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.62799794 eV
energy without entropy = -54.73200785 energy(sigma->0) = -54.66266791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3752834E+02 (-0.6259950E+01)
number of electron 865.9999800 magnetization
augmentation part 10.7469987 magnetization
Broyden mixing:
rms(total) = 0.18998E+03 rms(broyden)= 0.18998E+03
rms(prec ) = 0.19011E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
1.2569 1.0789 1.0789 0.5840 0.5840 0.5232 0.3892 0.3892 0.4452 0.4452
0.2765 0.3334 0.3334 0.3075 0.3075 0.2399 0.2399 0.2343 0.1850 0.1850
0.1532 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227045.22399841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1459.69697649
PAW double counting = 8112597.84231338 -8111409.42409167
entropy T*S EENTRO = -0.07781205
eigenvalues EBANDS = -10627.71179518
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.15633336 eV
energy without entropy = -92.07852130 energy(sigma->0) = -92.13039600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4884936E+02 (-0.3843257E+01)
number of electron 865.9999809 magnetization
augmentation part 10.0596802 magnetization
Broyden mixing:
rms(total) = 0.18445E+03 rms(broyden)= 0.18445E+03
rms(prec ) = 0.18459E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4678
1.3223 1.3223 1.2729 0.7313 0.7313 0.5247 0.3934 0.3934 0.4451 0.4451
0.3113 0.3113 0.3146 0.3146 0.3032 0.3032 0.2402 0.2402 0.2359 0.1850
0.1850 0.1537 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227158.59064556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1465.66103471
PAW double counting = 8240661.80549763 -8239474.54354270
entropy T*S EENTRO = 0.07322061
eigenvalues EBANDS = -10470.45461003
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.30697127 eV
energy without entropy = -43.38019188 energy(sigma->0) = -43.33137814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.7576692E+02 (-0.2273101E+01)
number of electron 865.9999784 magnetization
augmentation part 11.0318343 magnetization
Broyden mixing:
rms(total) = 0.18725E+03 rms(broyden)= 0.18725E+03
rms(prec ) = 0.18742E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
1.4842 1.4842 1.2470 0.8676 0.8676 0.4825 0.4825 0.3940 0.3940 0.5292
0.4098 0.4098 0.3258 0.3258 0.3107 0.3107 0.2396 0.2396 0.2342 0.1851
0.1851 0.1865 0.1571 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226996.36537737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1462.98226105
PAW double counting = 8044711.67766179 -8043523.74003572
entropy T*S EENTRO = -0.01830031
eigenvalues EBANDS = -10706.35217916
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.07389564 eV
energy without entropy = -119.05559533 energy(sigma->0) = -119.06779553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1427398E+03 (-0.1254672E+02)
number of electron 865.9999791 magnetization
augmentation part 10.9517969 magnetization
Broyden mixing:
rms(total) = 0.19688E+03 rms(broyden)= 0.19688E+03
rms(prec ) = 0.19710E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
1.5381 1.5381 1.2501 0.9249 0.9249 0.4995 0.4995 0.3939 0.3939 0.5145
0.4195 0.4195 0.3262 0.3262 0.3141 0.3141 0.2396 0.2396 0.2372 0.1843
0.1843 0.1751 0.1751 0.0782 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226682.79231276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1454.71497808
PAW double counting = 7575277.89256110 -7574088.04846708
entropy T*S EENTRO = 0.09399232
eigenvalues EBANDS = -11156.41653423
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.81370848 eV
energy without entropy = -261.90770081 energy(sigma->0) = -261.84503926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.8794646E+02 (-0.3293305E+01)
number of electron 865.9999763 magnetization
augmentation part 10.9239778 magnetization
Broyden mixing:
rms(total) = 0.20484E+03 rms(broyden)= 0.20484E+03
rms(prec ) = 0.20508E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
1.5736 1.5736 1.2706 0.9804 0.9804 0.5093 0.5093 0.3938 0.3938 0.4711
0.4300 0.4300 0.3386 0.3386 0.3085 0.3085 0.2398 0.2398 0.2376 0.1953
0.1953 0.1849 0.1849 0.1667 0.1667 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226470.86244459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1450.99749462
PAW double counting = 7354984.57655192 -7353793.72952446
entropy T*S EENTRO = -0.04790776
eigenvalues EBANDS = -11453.43641222
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.76016841 eV
energy without entropy = -349.71226065 energy(sigma->0) = -349.74419915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1951519E+03 (-0.5614059E+01)
number of electron 865.9999767 magnetization
augmentation part 10.2205966 magnetization
Broyden mixing:
rms(total) = 0.20386E+03 rms(broyden)= 0.20386E+03
rms(prec ) = 0.20420E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4784
1.5283 1.5283 1.2629 0.9746 0.9746 0.5144 0.5144 0.3939 0.3939 0.4295
0.4295 0.4503 0.2228 0.3478 0.3478 0.3064 0.3064 0.2395 0.2395 0.2413
0.2413 0.2411 0.1850 0.1850 0.0782 0.1835 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225937.16388361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1449.85451838
PAW double counting = 7162542.05494275 -7161350.19457789
entropy T*S EENTRO = 0.09318331
eigenvalues EBANDS = -12182.29835616
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -544.91209913 eV
energy without entropy = -545.00528244 energy(sigma->0) = -544.94316023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.7610497E+02 (-0.3463788E+01)
number of electron 865.9999749 magnetization
augmentation part 10.3289379 magnetization
Broyden mixing:
rms(total) = 0.20291E+03 rms(broyden)= 0.20291E+03
rms(prec ) = 0.20322E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
1.5325 1.5325 1.2664 0.9695 0.9695 0.5124 0.5124 0.3939 0.3939 0.4289
0.4289 0.4505 0.3487 0.3487 0.3062 0.3062 0.2395 0.2395 0.2402 0.2402
0.2415 0.1850 0.1850 0.1852 0.1561 0.0782 0.1364 0.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226143.63405901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1454.12724834
PAW double counting = 7207238.96119182 -7206048.14406417
entropy T*S EENTRO = 0.09718231
eigenvalues EBANDS = -11902.95670053
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -468.80712717 eV
energy without entropy = -468.90430948 energy(sigma->0) = -468.83952127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2276522E+02 (-0.1534387E+01)
number of electron 865.9999777 magnetization
augmentation part 9.9058151 magnetization
Broyden mixing:
rms(total) = 0.20446E+03 rms(broyden)= 0.20446E+03
rms(prec ) = 0.20479E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4889
1.6627 1.6627 1.3056 0.8681 0.8681 0.6022 0.6022 0.4994 0.4994 0.3938
0.3938 0.4805 0.4074 0.4074 0.3397 0.3397 0.2394 0.2394 0.3173 0.3173
0.2591 0.2591 0.2442 0.1850 0.1850 0.1855 0.1855 0.0782 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226078.44647724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1454.82449902
PAW double counting = 7150938.17110160 -7149747.32778416
entropy T*S EENTRO = -0.09077143
eigenvalues EBANDS = -11991.44498640
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.57234453 eV
energy without entropy = -491.48157310 energy(sigma->0) = -491.54208738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2144861E+03 (-0.1526495E+02)
number of electron 865.9999738 magnetization
augmentation part 13.7820788 magnetization
Broyden mixing:
rms(total) = 0.21829E+03 rms(broyden)= 0.21829E+03
rms(prec ) = 0.21856E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5084
1.8241 1.8241 1.3489 0.9036 0.9036 0.7353 0.7353 0.5569 0.5569 0.3938
0.3938 0.4748 0.3665 0.3665 0.3576 0.3576 0.3368 0.3368 0.2393 0.2393
0.2905 0.2905 0.2367 0.2014 0.1850 0.1850 0.1905 0.1905 0.0782 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225913.07331200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1433.80261423
PAW double counting = 7101267.29865638 -7100072.90027685
entropy T*S EENTRO = 0.14596478
eigenvalues EBANDS = -12354.07416236
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -706.05844173 eV
energy without entropy = -706.20440651 energy(sigma->0) = -706.10709666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7634731E+03 (-0.1057756E+03)
number of electron 865.9999741 magnetization
augmentation part 16.6913450 magnetization
Broyden mixing:
rms(total) = 0.24977E+03 rms(broyden)= 0.24977E+03
rms(prec ) = 0.25014E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5084
1.9173 1.9173 1.3683 0.9499 0.9499 0.7366 0.7366 0.5756 0.5756 0.3937
0.3937 0.4277 0.3479 0.3479 0.3664 0.3664 0.3576 0.3576 0.2393 0.2393
0.2983 0.2983 0.2401 0.1962 0.1962 0.1850 0.1850 0.0782 0.1839 0.1839
0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225286.59517057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1413.33945304
PAW double counting = 7121263.39221130 -7120063.63143850
entropy T*S EENTRO = -0.05945998
eigenvalues EBANDS = -13728.71924270
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1469.53157332 eV
energy without entropy = -1469.47211335 energy(sigma->0) = -1469.51175333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2890552E+03 (-0.3474744E+02)
number of electron 865.9999739 magnetization
augmentation part 19.4413320 magnetization
Broyden mixing:
rms(total) = 0.26137E+03 rms(broyden)= 0.26137E+03
rms(prec ) = 0.26173E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
1.9633 1.9633 1.3744 0.9639 0.9639 0.7443 0.7443 0.5771 0.5771 0.3937
0.3937 0.4141 0.3685 0.3685 0.3339 0.3339 0.3589 0.3589 0.3021 0.3021
0.2393 0.2393 0.2395 0.1973 0.1973 0.1850 0.1850 0.0782 0.1874 0.1533
0.1504 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225289.25802360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1408.74172496
PAW double counting = 7393817.45785991 -7392616.34668909
entropy T*S EENTRO = -0.00543940
eigenvalues EBANDS = -14011.91830658
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1758.58679973 eV
energy without entropy = -1758.58136032 energy(sigma->0) = -1758.58498659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1166822E+03 (-0.1708027E+02)
number of electron 865.9999738 magnetization
augmentation part 20.3646544 magnetization
Broyden mixing:
rms(total) = 0.26053E+03 rms(broyden)= 0.26053E+03
rms(prec ) = 0.26086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4850
1.9635 1.9635 1.3744 0.9639 0.9639 0.7443 0.7443 0.5771 0.5771 0.3937
0.3937 0.4140 0.3686 0.3686 0.3338 0.3338 0.3589 0.3589 0.3021 0.3021
0.2393 0.2393 0.2395 0.1976 0.1976 0.1850 0.1850 0.1876 0.0782 0.1531
0.1513 0.1513 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225336.49658871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1410.07999458
PAW double counting = 7547010.69577253 -7545809.49051542
entropy T*S EENTRO = -0.03773728
eigenvalues EBANDS = -14082.76201343
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1875.26901365 eV
energy without entropy = -1875.23127637 energy(sigma->0) = -1875.25643455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1116789E+02 (-0.4754366E+01)
number of electron 865.9999731 magnetization
augmentation part 20.3687055 magnetization
Broyden mixing:
rms(total) = 0.26119E+03 rms(broyden)= 0.26119E+03
rms(prec ) = 0.26152E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4790
1.9839 1.9839 1.3725 0.9696 0.9696 0.7551 0.7551 0.5747 0.5747 0.3937
0.3937 0.4036 0.3550 0.3550 0.3452 0.3452 0.3529 0.3529 0.3064 0.3064
0.2393 0.2393 0.2401 0.1991 0.1991 0.1849 0.1849 0.1919 0.1919 0.1506
0.0782 0.1602 0.1602 0.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225333.75970181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1410.30889011
PAW double counting = 7544757.97582331 -7543556.75289272
entropy T*S EENTRO = 0.11298582
eigenvalues EBANDS = -14074.72830089
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1864.10112210 eV
energy without entropy = -1864.21410792 energy(sigma->0) = -1864.13878404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1789345E+03 (-0.1181942E+02)
number of electron 865.9999732 magnetization
augmentation part 20.9180358 magnetization
Broyden mixing:
rms(total) = 0.26599E+03 rms(broyden)= 0.26599E+03
rms(prec ) = 0.26634E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
1.9725 1.9725 1.3643 0.9595 0.9595 0.7548 0.7548 0.5713 0.5713 0.3937
0.3937 0.3463 0.3463 0.3675 0.3675 0.3964 0.3564 0.3564 0.2393 0.2393
0.3039 0.3039 0.1836 0.1836 0.2395 0.2138 0.2138 0.0782 0.1850 0.1850
0.1886 0.1759 0.1759 0.1512 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225215.76232531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1410.67659330
PAW double counting = 7525525.26987785 -7524323.28322463
entropy T*S EENTRO = -0.14132688
eigenvalues EBANDS = -14372.53726036
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2043.03559193 eV
energy without entropy = -2042.89426506 energy(sigma->0) = -2042.98848297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7905334E+02 (-0.1087980E+02)
number of electron 865.9999728 magnetization
augmentation part 20.4934193 magnetization
Broyden mixing:
rms(total) = 0.26284E+03 rms(broyden)= 0.26284E+03
rms(prec ) = 0.26320E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
1.9472 1.9472 1.3684 0.9615 0.9615 0.7522 0.7522 0.5737 0.5737 0.3937
0.3937 0.2123 0.3714 0.3714 0.3438 0.3438 0.3925 0.3619 0.3619 0.2393
0.2393 0.3055 0.3055 0.2034 0.2034 0.2390 0.2237 0.2237 0.1969 0.1849
0.1849 0.1860 0.1860 0.0782 0.1510 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225128.65212784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.66772618
PAW double counting = 7391040.22210950 -7389838.70835675
entropy T*S EENTRO = -0.03782967
eigenvalues EBANDS = -14382.21584647
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1963.98225096 eV
energy without entropy = -1963.94442129 energy(sigma->0) = -1963.96964107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.4345896E+02 (-0.4455256E+01)
number of electron 865.9999726 magnetization
augmentation part 20.3373286 magnetization
Broyden mixing:
rms(total) = 0.26370E+03 rms(broyden)= 0.26370E+03
rms(prec ) = 0.26405E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
1.9406 1.9406 1.3736 0.9925 0.9925 0.7820 0.7820 0.5592 0.5592 0.3879
0.3936 0.3936 0.3442 0.3442 0.4174 0.3649 0.3649 0.3591 0.3591 0.3420
0.3420 0.2393 0.2393 0.2810 0.2810 0.2614 0.2614 0.2427 0.2062 0.2062
0.1848 0.1848 0.1912 0.1912 0.0782 0.1508 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225140.10324723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1411.96347878
PAW double counting = 7405474.05934427 -7404272.43752834
entropy T*S EENTRO = 0.04797195
eigenvalues EBANDS = -14326.79538175
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1920.52328823 eV
energy without entropy = -1920.57126018 energy(sigma->0) = -1920.53927888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1684941E+03 (-0.1428197E+03)
number of electron 865.9999686 magnetization
augmentation part 20.4164231 magnetization
Broyden mixing:
rms(total) = 0.27848E+03 rms(broyden)= 0.27848E+03
rms(prec ) = 0.27880E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
1.9442 1.9442 1.3623 0.9855 0.9855 0.7769 0.7769 0.5629 0.5629 0.3937
0.3937 0.2574 0.2574 0.3320 0.3320 0.3716 0.3716 0.4014 0.3700 0.3700
0.3424 0.3424 0.2393 0.2393 0.2758 0.2758 0.2743 0.2743 0.2430 0.2046
0.2046 0.1848 0.1848 0.1898 0.1898 0.0782 0.1508 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225054.34597551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1402.45235347
PAW double counting = 7632362.58173743 -7631158.24910295
entropy T*S EENTRO = 0.04885028
eigenvalues EBANDS = -14237.25908517
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.02914838 eV
energy without entropy = -1752.07799866 energy(sigma->0) = -1752.04543181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3068691E+03 (-0.7116780E+02)
number of electron 865.9999716 magnetization
augmentation part 22.1329678 magnetization
Broyden mixing:
rms(total) = 0.26829E+03 rms(broyden)= 0.26829E+03
rms(prec ) = 0.26861E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
1.9119 1.9119 1.3941 0.9756 0.9756 0.7483 0.7483 0.5898 0.5898 0.3937
0.3937 0.2945 0.2945 0.2631 0.3987 0.3987 0.3267 0.3267 0.3878 0.3672
0.3672 0.3477 0.3477 0.2393 0.2393 0.2723 0.2723 0.2734 0.2734 0.2491
0.2103 0.2103 0.1848 0.1848 0.1915 0.1915 0.0782 0.1508 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225052.54462478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1402.71476872
PAW double counting = 7549960.71005043 -7548756.85860003
entropy T*S EENTRO = 0.03951501
eigenvalues EBANDS = -14545.70139604
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2058.89821260 eV
energy without entropy = -2058.93772761 energy(sigma->0) = -2058.91138427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.1426806E+03 (-0.1438988E+02)
number of electron 865.9999736 magnetization
augmentation part 21.3894141 magnetization
Broyden mixing:
rms(total) = 0.26036E+03 rms(broyden)= 0.26036E+03
rms(prec ) = 0.26068E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4592
1.8952 1.8952 1.3606 0.9724 0.9724 0.7520 0.7520 0.6094 0.6094 0.3927
0.3927 0.3937 0.3937 0.2662 0.3916 0.3916 0.3462 0.3462 0.4132 0.3828
0.3828 0.3365 0.3365 0.2393 0.2393 0.2722 0.2722 0.2763 0.2763 0.2436
0.1849 0.1849 0.1904 0.1904 0.2003 0.2003 0.0782 0.1508 0.1723 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225271.22616950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1409.05823000
PAW double counting = 7692496.71995496 -7691294.84690520
entropy T*S EENTRO = -0.00719522
eigenvalues EBANDS = -14188.65755575
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1916.21756664 eV
energy without entropy = -1916.21037142 energy(sigma->0) = -1916.21516823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.8700698E+02 (-0.1537669E+01)
number of electron 865.9999747 magnetization
augmentation part 20.6578891 magnetization
Broyden mixing:
rms(total) = 0.25398E+03 rms(broyden)= 0.25398E+03
rms(prec ) = 0.25431E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
1.8869 1.8869 1.3787 0.9423 0.9423 0.7203 0.7203 0.6221 0.6221 0.5076
0.5076 0.4195 0.3937 0.3937 0.2786 0.4257 0.4257 0.4115 0.4115 0.3353
0.3353 0.4191 0.2393 0.2393 0.3298 0.3298 0.2745 0.2745 0.2774 0.2774
0.2360 0.2360 0.2210 0.2210 0.1848 0.1848 0.1929 0.1929 0.0782 0.1508
0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225406.61719797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1415.41517614
PAW double counting = 7665691.18634253 -7664490.45651732
entropy T*S EENTRO = -0.00972344
eigenvalues EBANDS = -13971.47074057
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1829.21058654 eV
energy without entropy = -1829.20086311 energy(sigma->0) = -1829.20734540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2038893E+03 (-0.4489816E+01)
number of electron 865.9999720 magnetization
augmentation part 21.6793107 magnetization
Broyden mixing:
rms(total) = 0.26355E+03 rms(broyden)= 0.26355E+03
rms(prec ) = 0.26392E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4788
1.8191 1.8191 1.4407 0.8362 0.8362 0.7993 0.7993 0.5788 0.6806 0.6806
0.7111 0.7111 0.3937 0.3937 0.4486 0.4486 0.2736 0.4254 0.4254 0.3399
0.3399 0.3877 0.2393 0.2393 0.3461 0.3461 0.2756 0.2756 0.2793 0.2793
0.2727 0.2727 0.2679 0.2153 0.2153 0.1848 0.1848 0.1930 0.1930 0.0782
0.1508 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224738.76290906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1400.96353829
PAW double counting = 7401221.70380415 -7400017.13973534
entropy T*S EENTRO = -0.02534833
eigenvalues EBANDS = -14832.58129602
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2033.09987223 eV
energy without entropy = -2033.07452390 energy(sigma->0) = -2033.09142279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2865855E+02 (-0.3872455E+02)
number of electron 865.9999727 magnetization
augmentation part 21.1376412 magnetization
Broyden mixing:
rms(total) = 0.27178E+03 rms(broyden)= 0.27178E+03
rms(prec ) = 0.27223E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
1.8924 1.8924 1.4701 0.9321 0.9321 0.7070 0.7070 0.6094 0.6094 0.5313
0.5313 0.6136 0.6136 0.3937 0.3937 0.4669 0.4669 0.2730 0.4304 0.4304
0.4437 0.3373 0.3373 0.3812 0.2393 0.2393 0.2788 0.2788 0.2759 0.2759
0.2895 0.2895 0.2763 0.2763 0.2161 0.2161 0.1848 0.1848 0.1930 0.1930
0.0782 0.1508 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -223857.87601538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1391.16973569
PAW double counting = 7260437.61481330 -7259231.98583507
entropy T*S EENTRO = -0.01216739
eigenvalues EBANDS = -15733.41102734
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.75842211 eV
energy without entropy = -2061.74625472 energy(sigma->0) = -2061.75436631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1080079E+03 (-0.1356104E+02)
number of electron 865.9999732 magnetization
augmentation part 21.2106483 magnetization
Broyden mixing:
rms(total) = 0.27572E+03 rms(broyden)= 0.27572E+03
rms(prec ) = 0.27616E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4807
1.9423 1.9423 1.4748 0.9759 0.9759 0.6170 0.6170 0.7055 0.7055 0.6249
0.6249 0.6199 0.6199 0.3937 0.3937 0.4745 0.4745 0.2733 0.4313 0.4313
0.3382 0.3382 0.4047 0.4047 0.2393 0.2393 0.2792 0.2792 0.2762 0.2762
0.2852 0.2852 0.2851 0.2851 0.2150 0.2150 0.1929 0.1929 0.1848 0.1848
0.0782 0.1508 0.1892 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224410.36332234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1399.90095978
PAW double counting = 7341514.87331422 -7340310.29936019
entropy T*S EENTRO = -0.01243945
eigenvalues EBANDS = -15296.60756536
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2169.76633926 eV
energy without entropy = -2169.75389981 energy(sigma->0) = -2169.76219278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1655554E+03 (-0.6451875E+01)
number of electron 865.9999726 magnetization
augmentation part 21.4545298 magnetization
Broyden mixing:
rms(total) = 0.28033E+03 rms(broyden)= 0.28033E+03
rms(prec ) = 0.28076E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
1.5355 0.9552 0.9552 1.0706 1.0706 0.8444 0.8444 0.6858 0.6858 0.4840
0.4840 0.2567 0.2567 0.4788 0.4788 0.4912 0.4912 0.3917 0.3917 0.3147
0.3147 0.1460 0.1460 0.3708 0.3708 0.0123 0.2557 0.2557 0.2841 0.2841
0.0819 0.2788 0.2400 0.2400 0.1262 0.1474 0.1474 0.2059 0.2076 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224622.48841414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1405.43547758
PAW double counting = 7430907.21877697 -7429703.02001661
entropy T*S EENTRO = -0.03023553
eigenvalues EBANDS = -15255.17940724
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2335.32174488 eV
energy without entropy = -2335.29150935 energy(sigma->0) = -2335.31166637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5489273E+04 (-0.7885993E+03)
number of electron 865.9999655 magnetization
augmentation part 24.7409630 magnetization
Broyden mixing:
rms(total) = 0.14131E+03 rms(broyden)= 0.14130E+03
rms(prec ) = 0.14286E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4303
1.0847 1.0847 0.8873 0.8873 1.1841 0.9324 0.9324 0.6918 0.6918 0.4849
0.4849 0.2775 0.2775 0.4999 0.4999 0.3928 0.3928 0.4428 0.4428 0.3182
0.3182 0.4149 0.1684 0.1684 0.0123 0.3463 0.3463 0.2467 0.2467 0.2884
0.2884 0.2922 0.0812 0.2256 0.2256 0.1419 0.1419 0.1436 0.2418 0.2065
0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224914.46173767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1616.08212333
PAW double counting = 12681023.12437873-12679786.64665374
entropy T*S EENTRO = -0.01871276
eigenvalues EBANDS = -20695.41630620
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7824.59483423 eV
energy without entropy = -7824.57612147 energy(sigma->0) = -7824.58859665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.5354856E+04 (-0.4564896E+03)
number of electron 865.9999481 magnetization
augmentation part 21.9500697 magnetization
Broyden mixing:
rms(total) = 0.86031E+02 rms(broyden)= 0.86029E+02
rms(prec ) = 0.87014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4250
1.0752 1.0752 0.7956 0.7956 1.0894 0.9974 0.9974 0.6854 0.6854 0.2994
0.2994 0.4865 0.4865 0.4733 0.4733 0.4048 0.4048 0.3255 0.3255 0.4216
0.4216 0.4410 0.1563 0.1563 0.0123 0.3648 0.3648 0.2545 0.2545 0.0820
0.3244 0.2886 0.2886 0.3013 0.1423 0.1423 0.2290 0.2290 0.1447 0.2129
0.2202 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226842.47103530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1490.96585409
PAW double counting = 10339135.93949075-10337948.45301028
entropy T*S EENTRO = -0.03667274
eigenvalues EBANDS = -13238.42583929
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2469.73913868 eV
energy without entropy = -2469.70246594 energy(sigma->0) = -2469.72691443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2131249E+03 (-0.7137421E+03)
number of electron 865.9999643 magnetization
augmentation part 18.5335516 magnetization
Broyden mixing:
rms(total) = 0.10167E+04 rms(broyden)= 0.10167E+04
rms(prec ) = 0.10168E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
1.0709 1.0709 0.8138 0.8138 1.0761 0.9755 0.9755 0.7055 0.7055 0.3520
0.4840 0.4840 0.1845 0.4836 0.4836 0.4121 0.4121 0.3248 0.3248 0.4239
0.4239 0.4643 0.3707 0.3707 0.1225 0.1225 0.0065 0.0238 0.2437 0.2437
0.3208 0.3208 0.2954 0.2954 0.0764 0.2263 0.2263 0.1647 0.1647 0.1419
0.2345 0.2083 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227396.95770616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1473.38580186
PAW double counting = 9790690.71226796 -9789502.69123244
entropy T*S EENTRO = -0.01737110
eigenvalues EBANDS = -12880.03790334
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2682.86406914 eV
energy without entropy = -2682.84669804 energy(sigma->0) = -2682.85827877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1113761E+04 (-0.4431614E+03)
number of electron 865.9999753 magnetization
augmentation part 17.1649712 magnetization
Broyden mixing:
rms(total) = 0.11417E+03 rms(broyden)= 0.11415E+03
rms(prec ) = 0.11456E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4120
1.0034 1.0967 1.0967 1.1149 0.9472 0.9472 0.5920 0.7013 0.7013 0.3457
0.3457 0.4819 0.4819 0.5093 0.5093 0.4245 0.4245 0.4952 0.3309 0.3309
0.4137 0.4137 0.1788 0.1788 0.3018 0.3018 0.0217 0.0217 0.0569 0.0569
0.3451 0.3451 0.2481 0.2481 0.0998 0.2865 0.2865 0.2386 0.2386 0.1448
0.2038 0.2038 0.2065 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227620.39914777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1479.80813636
PAW double counting = 9335401.23038679 -9334214.32794337
entropy T*S EENTRO = -0.01550507
eigenvalues EBANDS = -11548.14091324
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1569.10291221 eV
energy without entropy = -1569.08740715 energy(sigma->0) = -1569.09774386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1560646E+04 (-0.1061491E+03)
number of electron 865.9999718 magnetization
augmentation part 18.3311549 magnetization
Broyden mixing:
rms(total) = 0.71477E+02 rms(broyden)= 0.71475E+02
rms(prec ) = 0.72552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4037
1.7390 0.9373 0.9373 0.8166 0.8166 0.5169 0.5169 0.3334 0.6991 0.6991
0.2805 0.2805 0.5271 0.5271 0.1300 0.4238 0.4238 0.1825 0.1825 0.2439
0.2439 0.4240 0.4240 0.3827 0.3827 0.0117 0.0393 0.2611 0.2611 0.3495
0.3032 0.3032 0.0793 0.2171 0.2171 0.2669 0.1512 0.1910 0.1984 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228140.01257042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1514.05242255
PAW double counting = 9737099.80463933 -9735919.52556610
entropy T*S EENTRO = -0.00775937
eigenvalues EBANDS = -12616.80172816
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3129.74848809 eV
energy without entropy = -3129.74072872 energy(sigma->0) = -3129.74590163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.8220019E+03 (-0.4989236E+03)
number of electron 865.9999576 magnetization
augmentation part 4.8787585 magnetization
Broyden mixing:
rms(total) = 0.42232E+02 rms(broyden)= 0.42230E+02
rms(prec ) = 0.43665E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
1.7146 0.9294 0.9294 0.8672 0.8672 0.7137 0.7137 0.5394 0.5394 0.3730
0.5560 0.5560 0.2559 0.2559 0.4435 0.4435 0.1290 0.2036 0.2036 0.4113
0.4113 0.3851 0.3851 0.3600 0.3600 0.2302 0.2302 0.2707 0.2707 0.0116
0.0439 0.0712 0.2012 0.2012 0.1509 0.2995 0.2777 0.2777 0.1908 0.1955
0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -231784.07659579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1615.58217205
PAW double counting = 9831500.61058896 -9830341.32176918
entropy T*S EENTRO = 0.00806703
eigenvalues EBANDS = -8231.29109517
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2307.74655802 eV
energy without entropy = -2307.75462505 energy(sigma->0) = -2307.74924703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1830538E+03 (-0.1928409E+03)
number of electron 865.9999359 magnetization
augmentation part 5.3550348 magnetization
Broyden mixing:
rms(total) = 0.47740E+02 rms(broyden)= 0.47739E+02
rms(prec ) = 0.48611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4039
1.7078 0.8966 0.8966 0.9320 0.9320 0.3984 0.5576 0.5576 0.7121 0.7121
0.5592 0.5592 0.2256 0.2256 0.4306 0.4306 0.1078 0.2385 0.2385 0.4085
0.4085 0.3794 0.3794 0.3261 0.3261 0.2259 0.2259 0.3463 0.3463 0.0109
0.3438 0.0433 0.0757 0.1817 0.1817 0.2131 0.2131 0.2768 0.2529 0.1343
0.1509 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -230337.54876689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1601.55603327
PAW double counting = 9736145.71011511 -9734984.94048427
entropy T*S EENTRO = -0.15260606
eigenvalues EBANDS = -9482.05909908
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2124.69273383 eV
energy without entropy = -2124.54012777 energy(sigma->0) = -2124.64186514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2239484E+03 (-0.3020260E+02)
number of electron 865.9999809 magnetization
augmentation part 6.2846247 magnetization
Broyden mixing:
rms(total) = 0.44276E+02 rms(broyden)= 0.44276E+02
rms(prec ) = 0.45332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4032
1.7055 0.9065 0.9065 0.9303 0.9303 0.4236 0.5683 0.5683 0.7137 0.7137
0.5637 0.5637 0.2263 0.2263 0.4231 0.4231 0.2405 0.2405 0.0677 0.2392
0.2392 0.3424 0.3424 0.4105 0.4105 0.3787 0.3787 0.3465 0.3465 0.0104
0.2025 0.2025 0.0453 0.3330 0.0833 0.1761 0.1761 0.1522 0.2836 0.2265
0.2265 0.2514 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -230417.47179613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1608.85231776
PAW double counting = 9771431.55888711 -9770272.19680845
entropy T*S EENTRO = -0.12764659
eigenvalues EBANDS = -9631.99815894
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2348.64113116 eV
energy without entropy = -2348.51348457 energy(sigma->0) = -2348.59858229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2074413E+03 (-0.2327308E+03)
number of electron 865.9999988 magnetization
augmentation part 6.2178884 magnetization
Broyden mixing:
rms(total) = 0.62874E+02 rms(broyden)= 0.62872E+02
rms(prec ) = 0.63562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3956
1.7043 0.9346 0.9346 0.8960 0.8960 0.4229 0.5781 0.5781 0.7125 0.7125
0.5671 0.5671 0.4254 0.4254 0.2234 0.2234 0.2200 0.2200 0.0737 0.0737
0.3498 0.3498 0.2431 0.2431 0.4073 0.4073 0.3824 0.3824 0.3500 0.3500
0.3385 0.0109 0.2010 0.2010 0.0433 0.0839 0.2865 0.1736 0.1736 0.2491
0.2247 0.2247 0.1530 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -230297.28736183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1612.00902891
PAW double counting = 9759549.86437583 -9758390.72198257
entropy T*S EENTRO = -0.15099892
eigenvalues EBANDS = -9547.65500845
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2141.19987294 eV
energy without entropy = -2141.04887402 energy(sigma->0) = -2141.14953997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1239683E+06 (-0.1180066E+06)
number of electron 866.0013677 magnetization
augmentation part 7.1258535 magnetization
Broyden mixing:
rms(total) = 0.10254E+04 rms(broyden)= 0.10254E+04
rms(prec ) = 0.10254E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3823
1.4378 1.2877 0.8857 0.8857 0.7425 0.5168 0.5168 0.5203 0.5203 0.6015
0.6015 0.2428 0.4203 0.4203 0.1781 0.1781 0.2371 0.2371 0.3791 0.3791
0.2660 0.2660 0.3936 0.3936 0.0422 0.3605 0.3605 0.0017 0.0102 0.0426
0.2349 0.2349 0.2743 0.2496 0.2496 0.0926 0.1694 0.1694 0.1449 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -230276.90037215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1613.70082019
PAW double counting = 9747392.76384988 -9746237.49972096
entropy T*S EENTRO = -0.01407218
eigenvalues EBANDS = -133534.32686058
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126109.53428171 eV
energy without entropy = -126109.52020953 energy(sigma->0) = -126109.52959098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1251562E+06 (-0.2316342E+04)
number of electron 866.0023826 magnetization
augmentation part 6.9887643 magnetization
Broyden mixing:
rms(total) = 0.78633E+02 rms(broyden)= 0.78614E+02
rms(prec ) = 0.79263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3770
1.4425 1.2745 0.9115 0.9115 0.8068 0.4863 0.4863 0.5062 0.5062 0.6090
0.6090 0.2462 0.4394 0.4394 0.3084 0.3084 0.1720 0.1720 0.2521 0.2521
0.3619 0.3619 0.0519 0.3855 0.3855 0.3529 0.3529 0.0047 0.0047 0.0074
0.0882 0.0882 0.2288 0.2288 0.2669 0.2491 0.2491 0.1452 0.1452 0.1796
0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -230006.03840215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1570.39001966
PAW double counting = 9588233.68155166 -9587068.43670247
entropy T*S EENTRO = -0.02447668
eigenvalues EBANDS = -8615.62548688
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.31142277 eV
energy without entropy = -953.28694609 energy(sigma->0) = -953.30326388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3978048E+03 (-0.3116486E+03)
number of electron 866.0016253 magnetization
augmentation part 5.7615477 magnetization
Broyden mixing:
rms(total) = 0.65215E+02 rms(broyden)= 0.65214E+02
rms(prec ) = 0.65694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3912
1.3884 1.3884 0.8577 0.8577 0.8016 0.5828 0.5828 0.4433 0.4433 0.5891
0.5891 0.2354 0.5427 0.5427 0.4204 0.4204 0.2246 0.2246 0.4306 0.4306
0.3679 0.3679 0.2744 0.2744 0.0690 0.1768 0.1768 0.3467 0.3467 0.0087
0.0087 0.0042 0.2434 0.2434 0.1053 0.1053 0.1818 0.1818 0.1701 0.2834
0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229328.53698666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1573.33545137
PAW double counting = 9533552.69678369 -9532389.33306866
entropy T*S EENTRO = 0.01643449
eigenvalues EBANDS = -9692.03695505
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1351.11626674 eV
energy without entropy = -1351.13270122 energy(sigma->0) = -1351.12174490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5590900E+03 (-0.9875708E+02)
number of electron 866.0008148 magnetization
augmentation part 6.2437902 magnetization
Broyden mixing:
rms(total) = 0.87234E+02 rms(broyden)= 0.87234E+02
rms(prec ) = 0.87953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4094
1.6104 1.6104 0.8943 0.8943 0.7902 0.7902 0.6073 0.6073 0.6737 0.6737
0.4792 0.4792 0.2034 0.2574 0.2574 0.4166 0.4166 0.4187 0.4187 0.0885
0.2703 0.2703 0.4308 0.3688 0.3688 0.3752 0.3752 0.1358 0.1358 0.0056
0.0056 0.0095 0.2606 0.2606 0.2920 0.2546 0.2546 0.0915 0.1090 0.1780
0.1780 0.2128 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -230609.61334835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1591.76610794
PAW double counting = 9370971.55383765 -9369812.55904370
entropy T*S EENTRO = -0.01899132
eigenvalues EBANDS = -8984.07690446
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1910.20626817 eV
energy without entropy = -1910.18727685 energy(sigma->0) = -1910.19993773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.4822165E+03 (-0.3594344E+02)
number of electron 865.9961684 magnetization
augmentation part 5.7568758 magnetization
Broyden mixing:
rms(total) = 0.52284E+02 rms(broyden)= 0.52283E+02
rms(prec ) = 0.52872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4160
1.6163 1.6163 0.9374 0.9374 0.8183 0.8183 0.6877 0.6877 0.5143 0.5143
0.6676 0.5283 0.5283 0.2109 0.4358 0.4358 0.2070 0.2070 0.3711 0.3711
0.0946 0.2804 0.2804 0.1734 0.1734 0.3796 0.3751 0.3751 0.3549 0.3549
0.0016 0.0174 0.0174 0.2991 0.2991 0.1153 0.1153 0.1813 0.1813 0.1607
0.2544 0.2544 0.2266 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229506.77516268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1580.67928905
PAW double counting = 9335938.66930171 -9334779.36725362
entropy T*S EENTRO = 0.00380641
eigenvalues EBANDS = -9593.94184948
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1427.98979452 eV
energy without entropy = -1427.99360093 energy(sigma->0) = -1427.99106332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.9271324E+02 (-0.1483575E+02)
number of electron 866.0005994 magnetization
augmentation part 6.7352703 magnetization
Broyden mixing:
rms(total) = 0.51186E+02 rms(broyden)= 0.51186E+02
rms(prec ) = 0.51827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
1.6138 1.5874 1.5874 0.7573 0.7573 0.6906 0.6906 0.4987 0.4987 0.4856
0.4856 0.4798 0.4798 0.1368 0.1368 0.2776 0.2776 0.2409 0.2409 0.0972
0.0972 0.3955 0.3955 0.0013 0.0113 0.0464 0.3373 0.3373 0.3704 0.1432
0.1432 0.3090 0.3090 0.2716 0.2716 0.2620 0.1988 0.1988 0.1556 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229728.54537823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1587.26171893
PAW double counting = 9421959.04250057 -9420800.64242325
entropy T*S EENTRO = 0.04077305
eigenvalues EBANDS = -9470.60229899
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1520.70303384 eV
energy without entropy = -1520.74380689 energy(sigma->0) = -1520.71662486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1265552E+04 (-0.3803494E+03)
number of electron 866.1092504 magnetization
augmentation part 3.6537212 magnetization
Broyden mixing:
rms(total) = 0.41835E+02 rms(broyden)= 0.41834E+02
rms(prec ) = 0.42430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4205
1.7371 1.7113 1.7113 0.5002 0.5002 0.6697 0.6697 0.7089 0.7089 0.4489
0.4489 0.3304 0.3304 0.5750 0.4851 0.4851 0.1530 0.1530 0.2414 0.2414
0.3907 0.3907 0.0846 0.0846 0.3745 0.3745 0.3138 0.3138 0.0013 0.0118
0.0437 0.1380 0.1380 0.2819 0.2819 0.2590 0.2590 0.1870 0.1870 0.1576
0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229218.74316896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1536.03600181
PAW double counting = 10304736.67064092-10303571.94210803
entropy T*S EENTRO = -0.01979812
eigenvalues EBANDS = -8669.89418045
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.15053874 eV
energy without entropy = -255.13074062 energy(sigma->0) = -255.14393937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.8213830E+04 (-0.5089188E+04)
number of electron 904.2540976 magnetization
augmentation part 3.9318817 magnetization
Broyden mixing:
rms(total) = 0.19106E+03 rms(broyden)= 0.19094E+03
rms(prec ) = 0.19124E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4091
1.8379 1.6298 1.6298 0.7322 0.7322 0.6771 0.6771 0.4898 0.4898 0.4246
0.4246 0.4918 0.4918 0.3272 0.3272 0.1421 0.1421 0.5054 0.2323 0.2323
0.3811 0.3811 0.3820 0.3820 0.3164 0.3164 0.0862 0.0862 0.0013 0.0114
0.0289 0.2885 0.2885 0.2657 0.2657 0.0760 0.1850 0.1850 0.1618 0.1618
0.1291 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228511.00662795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1528.47426952
PAW double counting = 10478102.97621114-10476937.85062745
entropy T*S EENTRO = -0.01195091
eigenvalues EBANDS = -17584.30410775
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8468.98075931 eV
energy without entropy = -8468.96880841 energy(sigma->0) = -8468.97677568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1482594E+06 (-0.1442786E+06)
number of electron 909.4016090 magnetization
augmentation part -1.9678104 magnetization
Broyden mixing:
rms(total) = 0.12332E+04 rms(broyden)= 0.12330E+04
rms(prec ) = 0.12332E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3934
1.7366 1.5842 1.5842 0.6975 0.6975 0.7167 0.7167 0.4657 0.4657 0.4797
0.4797 0.4739 0.4739 0.1455 0.1455 0.2688 0.2688 0.4055 0.4055 0.4333
0.2394 0.2394 0.3754 0.3754 0.3211 0.3211 0.0971 0.0971 0.2229 0.2229
0.2954 0.2954 0.2475 0.2186 0.1533 0.1533 0.0008 0.0012 0.0112 0.0317
0.0705 0.1292 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228487.91297614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1629.00445926
PAW double counting = 10682354.41785365-10681190.10867093
entropy T*S EENTRO = 0.02801777
eigenvalues EBANDS = -165966.56801485
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156728.39725714 eV
energy without entropy = -156728.42527491 energy(sigma->0) = -156728.40659640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2343220E+05 (-0.8164605E+04)
number of electron 898.2506982 magnetization
augmentation part -1.7644286 magnetization
Broyden mixing:
rms(total) = 0.57997E+02 rms(broyden)= 0.54441E+02
rms(prec ) = 0.55025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3917
1.7004 1.6140 1.6140 0.7079 0.7079 0.6791 0.6791 0.4897 0.4897 0.4374
0.4374 0.4773 0.4773 0.1705 0.4635 0.3679 0.3679 0.4127 0.4127 0.1217
0.2237 0.2237 0.4003 0.4003 0.3182 0.3182 0.2011 0.2011 0.0986 0.0986
0.3141 0.0008 0.0009 0.0112 0.0284 0.0592 0.1390 0.1390 0.2317 0.2317
0.2431 0.1338 0.1947 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228669.74816164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1776.65621952
PAW double counting = 10695280.94084887-10694116.61789203
entropy T*S EENTRO = 0.02455138
eigenvalues EBANDS = -189364.59855647
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180160.60091629 eV
energy without entropy = -180160.62546768 energy(sigma->0) = -180160.60910009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3255077E+05 (-0.8853496E+03)
number of electron 897.5331288 magnetization
augmentation part -8.8685352 magnetization
Broyden mixing:
rms(total) = 0.43006E+03 rms(broyden)= 0.43004E+03
rms(prec ) = 0.43009E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3870
1.8351 1.6820 1.6820 0.8031 0.8031 0.6553 0.6553 0.4872 0.4872 0.3583
0.3583 0.4249 0.4249 0.2936 0.2936 0.3759 0.3759 0.1260 0.1260 0.3126
0.3126 0.2556 0.2556 0.1946 0.1946 0.2711 0.2711 0.2178 0.2023 0.2023
0.0653 0.0785 0.0785 0.1161 0.1161 0.0462 0.0257 0.0119 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229437.38223434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1612.17375362
PAW double counting = 10670132.71965098-10668966.78191204
entropy T*S EENTRO = 0.03461952
eigenvalues EBANDS = -155883.33677525
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147609.83082344 eV
energy without entropy = -147609.86544295 energy(sigma->0) = -147609.84236328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.5408749E+06 (-0.5389711E+05)
number of electron 865.7640541 magnetization
augmentation part -12.6254297 magnetization
Broyden mixing:
rms(total) = 0.67124E+03 rms(broyden)= 0.67124E+03
rms(prec ) = 0.67127E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3771
1.8411 1.6259 1.6259 0.7279 0.7279 0.6794 0.6794 0.4913 0.4913 0.3605
0.3605 0.4359 0.4359 0.1475 0.1475 0.2896 0.2896 0.3773 0.3773 0.3209
0.3209 0.2034 0.2034 0.2752 0.2752 0.2735 0.2735 0.0727 0.2209 0.2013
0.2013 0.0677 0.0677 0.1218 0.1218 0.0799 0.0319 0.0133 0.0010 0.0010
0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228871.00675339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1588.00887019
PAW double counting = 9616846.00982288 -9615677.90554456
entropy T*S EENTRO = -0.02892077
eigenvalues EBANDS = -697302.53135426
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -688484.71180582 eV
energy without entropy = -688484.68288505 energy(sigma->0) = -688484.70216557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5195356E+07 (-0.2241434E+07)
number of electron 868.4934519 magnetization
augmentation part -26.5335743 magnetization
Broyden mixing:
rms(total) = 0.12681E+04 rms(broyden)= 0.12681E+04
rms(prec ) = 0.12681E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3769
1.9292 1.6093 1.6093 0.7312 0.7312 0.6647 0.6647 0.5200 0.5200 0.3638
0.3638 0.4427 0.4427 0.1520 0.1520 0.1307 0.2970 0.2970 0.3826 0.3826
0.3226 0.3226 0.2134 0.2134 0.2664 0.2664 0.2800 0.2800 0.2253 0.2031
0.2031 0.0654 0.0654 0.1237 0.1237 0.1482 0.0729 0.0260 0.0135 0.0082
0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228914.61949786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1533.67183013
PAW double counting = 9814654.38676004 -9813487.38867611
entropy T*S EENTRO = -0.06405105
eigenvalues EBANDS = -5892559.60673735
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5883840.87829811 eV
energy without entropy = -5883840.81424707 energy(sigma->0) = -5883840.85694776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.5555517E+07 (-0.5379504E+04)
number of electron 788.9588862 magnetization
augmentation part -18.6425818 magnetization
Broyden mixing:
rms(total) = 0.72682E+02 rms(broyden)= 0.72674E+02
rms(prec ) = 0.73850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3764
1.9101 1.6059 1.6059 0.7441 0.7441 0.6840 0.5173 0.5173 0.5135 0.5135
0.3639 0.3639 0.4714 0.4714 0.3397 0.3397 0.1394 0.1379 0.1379 0.3384
0.3384 0.2061 0.2061 0.2546 0.2546 0.3073 0.3073 0.2835 0.2399 0.2399
0.0748 0.0748 0.2079 0.2079 0.1256 0.1256 0.1619 0.0624 0.0267 0.0009
0.0009 0.0117 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229253.18808375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1538.18242372
PAW double counting = 9790972.46117376 -9789803.65771618
entropy T*S EENTRO = 0.04981008
eigenvalues EBANDS = -336710.65511013
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328324.06542842 eV
energy without entropy = -328324.11523851 energy(sigma->0) = -328324.08203178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.7533778E+07 (-0.9587562E+05)
number of electron 738.3234712 magnetization
augmentation part -28.1521847 magnetization
Broyden mixing:
rms(total) = 0.79218E+02 rms(broyden)= 0.79214E+02
rms(prec ) = 0.80117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
1.9087 1.6188 1.6188 0.7438 0.7438 0.6529 0.5282 0.5282 0.5213 0.5213
0.3626 0.3626 0.4733 0.4733 0.3227 0.3227 0.1297 0.1479 0.1479 0.3256
0.3256 0.2864 0.2864 0.1928 0.1928 0.2982 0.2982 0.2835 0.2433 0.2433
0.0789 0.0789 0.2155 0.1290 0.1290 0.1693 0.1693 0.0840 0.0264 0.0128
0.0123 0.0088 0.0003 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228564.77116301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1416.40704105
PAW double counting = 9537546.05607527 -9536369.37975333
entropy T*S EENTRO = -0.05238425
eigenvalues EBANDS = -7871062.86778684
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7862101.86589703 eV
energy without entropy = -7862101.81351278 energy(sigma->0) = -7862101.84843562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.7475499E+07 (-0.5032938E+04)
number of electron 707.8434693 magnetization
augmentation part -44.9534671 magnetization
Broyden mixing:
rms(total) = 0.95985E+02 rms(broyden)= 0.95983E+02
rms(prec ) = 0.97258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3562
1.7530 1.5693 1.5693 0.6394 0.6394 0.5489 0.5489 0.6259 0.4968 0.4852
0.4852 0.3702 0.3702 0.3438 0.3438 0.1753 0.3540 0.2126 0.2126 0.2881
0.2881 0.2243 0.2243 0.1040 0.1040 0.1934 0.1934 0.2140 0.1943 0.1400
0.1077 0.1077 0.0382 0.0151 0.0154 0.0154 0.0171 0.0171 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228540.38056732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1354.49220495
PAW double counting = 9546569.60939361 -9545393.05825733
entropy T*S EENTRO = -0.02806647
eigenvalues EBANDS = -395526.63135454
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386603.25457301 eV
energy without entropy = -386603.22650654 energy(sigma->0) = -386603.24521752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.8727840E+07 (-0.6029714E+07)
number of electron 638.1724316 magnetization
augmentation part -45.3509643 magnetization
Broyden mixing:
rms(total) = 0.12042E+03 rms(broyden)= 0.12042E+03
rms(prec ) = 0.12135E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3551
1.7631 1.5778 1.5778 0.7176 0.6441 0.6441 0.5658 0.5658 0.4642 0.4642
0.3527 0.3527 0.4089 0.4089 0.3649 0.3649 0.2805 0.2805 0.1753 0.1062
0.1062 0.2838 0.2838 0.2144 0.2144 0.1944 0.1944 0.1073 0.1073 0.2120
0.1422 0.1942 0.0836 0.0398 0.0331 0.0162 0.0162 0.0178 0.0178 0.0007
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228725.33270460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1322.65953526
PAW double counting = 9501535.46357940 -9500357.50987539
entropy T*S EENTRO = -0.05551159
eigenvalues EBANDS = -9123151.57691459
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9114443.60981743 eV
energy without entropy = -9114443.55430584 energy(sigma->0) = -9114443.59131357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1492795E+08 (-0.2143267E+08)
number of electron 663.5903697 magnetization
augmentation part -56.3483362 magnetization
Broyden mixing:
rms(total) = 0.13573E+03 rms(broyden)= 0.13573E+03
rms(prec ) = 0.13699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
1.7846 1.5787 1.5787 0.7184 0.6491 0.6491 0.5662 0.5662 0.3777 0.3777
0.4630 0.4630 0.4054 0.4054 0.3579 0.3579 0.2902 0.2902 0.1840 0.2903
0.2810 0.1337 0.1337 0.0919 0.0919 0.2001 0.2001 0.1892 0.1892 0.2114
0.1947 0.1421 0.0682 0.0860 0.0531 0.0278 0.0183 0.0183 0.0163 0.0163
0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227754.72902968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1224.51541541
PAW double counting = 9346943.70477628 -9345762.19824536
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -24051972.89319494
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24042388.84660840 eV
energy without entropy =-24042388.85820421 energy(sigma->0) =-24042388.85047367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2239798E+08 (-0.5549731E+06)
number of electron 622.0211939 magnetization
augmentation part -64.4506091 magnetization
Broyden mixing:
rms(total) = 0.15882E+03 rms(broyden)= 0.15881E+03
rms(prec ) = 0.16089E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3439
1.7839 1.5792 1.5792 0.7209 0.6556 0.6556 0.5666 0.5666 0.4604 0.4604
0.3683 0.3683 0.4055 0.4055 0.3582 0.3582 0.2930 0.2930 0.1836 0.2959
0.2785 0.1363 0.1363 0.1996 0.1996 0.1882 0.1882 0.2093 0.1950 0.0974
0.0871 0.0871 0.1416 0.0857 0.0441 0.0473 0.0473 0.0110 0.0110 0.0227
0.0157 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227534.00397254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1247.62084221
PAW double counting = 9333465.01362753 -9332282.73893029
entropy T*S EENTRO = 0.01500591
eigenvalues EBANDS = -1654241.37363189
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1644412.72498500 eV
energy without entropy = -1644412.73999091 energy(sigma->0) = -1644412.72998697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1462618E+09 (-0.1443111E+07)
number of electron 556.1189796 magnetization
augmentation part -56.1320170 magnetization
Broyden mixing:
rms(total) = 0.18742E+03 rms(broyden)= 0.18742E+03
rms(prec ) = 0.18933E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3366
1.7838 1.5790 1.5790 0.7311 0.6580 0.6580 0.5637 0.5637 0.4622 0.4622
0.3717 0.3717 0.4087 0.4087 0.3581 0.3581 0.2933 0.2933 0.1840 0.2808
0.2808 0.2002 0.2002 0.1882 0.1882 0.2088 0.1962 0.1378 0.1378 0.1419
0.0974 0.0877 0.0877 0.0844 0.0442 0.0471 0.0471 0.0225 0.0163 0.0113
0.0113 0.0007 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227522.27434409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1206.82251805
PAW double counting = 9330728.20356878 -9329546.00958057
entropy T*S EENTRO = 0.08155343
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5914850E+08 (-0.8450464E+04)
number of electron 524.1114381 magnetization
augmentation part -57.0026503 magnetization
Broyden mixing:
rms(total) = 0.18096E+03 rms(broyden)= 0.18096E+03
rms(prec ) = 0.18293E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3258
1.6784 1.6784 1.6499 0.6426 0.6426 0.5705 0.5705 0.5417 0.4382 0.4382
0.3360 0.3360 0.3825 0.3024 0.3024 0.2033 0.2033 0.2515 0.2515 0.1809
0.1809 0.1475 0.1475 0.1631 0.1631 0.1043 0.0691 0.0691 0.0655 0.0655
0.0918 0.0498 0.0498 0.0215 0.0215 0.0127 0.0048 0.0004 0.0003 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227539.86538018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1143.53590246
PAW double counting = 9331368.29099875 -9330185.91424081
entropy T*S EENTRO = 1.20658532
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2055240E+09 (-0.1382530E+05)
number of electron 557.2474614 magnetization
augmentation part -58.7056248 magnetization
Broyden mixing:
rms(total) = 0.17669E+03 rms(broyden)= 0.17669E+03
rms(prec ) = 0.17884E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
1.6784 1.6784 1.6528 0.6436 0.6436 0.5708 0.5708 0.5425 0.4391 0.4391
0.3386 0.3386 0.3847 0.3044 0.3044 0.2484 0.2484 0.1885 0.1885 0.1781
0.1781 0.1552 0.1552 0.1650 0.1650 0.1052 0.0917 0.0706 0.0706 0.0651
0.0651 0.0476 0.0476 0.0292 0.0292 0.0108 0.0069 0.0069 0.0002 0.0004
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227106.19446316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1107.85583605
PAW double counting = 9549762.13852114 -9548579.67749163
entropy T*S EENTRO = 1.51160953
eigenvalues EBANDS = -1540856.53660061
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1530738.16051460 eV
energy without entropy = -1530739.67212413 energy(sigma->0) = -1530738.66438444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2130597E+09 (-0.2461108E+07)
number of electron 513.8838028 magnetization
augmentation part -55.5861861 magnetization
Broyden mixing:
rms(total) = 0.18141E+03 rms(broyden)= 0.18140E+03
rms(prec ) = 0.18356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
1.6853 1.6853 1.6514 0.6468 0.6468 0.5710 0.5710 0.5262 0.4439 0.4439
0.3461 0.3461 0.3898 0.3048 0.3048 0.2462 0.2462 0.1820 0.1820 0.1649
0.1649 0.1687 0.1687 0.1638 0.1638 0.1115 0.0902 0.0673 0.0673 0.0660
0.0660 0.0503 0.0503 0.0272 0.0272 0.0248 0.0222 0.0222 0.0023 0.0009
0.0002 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227148.23940494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1139.00513677
PAW double counting = 9533594.68995148 -9532410.98991674
entropy T*S EENTRO = 1.75558796
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1112009E+08 (-0.9208887E+04)
number of electron 489.1563639 magnetization
augmentation part -55.2082157 magnetization
Broyden mixing:
rms(total) = 0.18592E+03 rms(broyden)= 0.18592E+03
rms(prec ) = 0.18784E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3063
1.6886 1.6886 1.6501 0.6488 0.6488 0.5682 0.5682 0.5295 0.4403 0.4403
0.3486 0.3486 0.3902 0.3048 0.3048 0.2461 0.2461 0.1842 0.1842 0.1630
0.1630 0.1706 0.1706 0.1637 0.1637 0.1141 0.0901 0.0718 0.0718 0.0740
0.0740 0.0497 0.0497 0.0330 0.0224 0.0224 0.0245 0.0245 0.0217 0.0033
0.0007 0.0002 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226966.47952794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1091.85148045
PAW double counting = 9481181.83398003 -9479996.93990332
entropy T*S EENTRO = 1.08967256
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2161430E+09 (-0.2079754E+08)
number of electron 544.4062691 magnetization
augmentation part -58.7634628 magnetization
Broyden mixing:
rms(total) = 0.18076E+03 rms(broyden)= 0.18076E+03
rms(prec ) = 0.18266E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3001
1.6880 1.6880 1.6515 0.6486 0.6486 0.5700 0.5700 0.5280 0.4428 0.4428
0.3483 0.3483 0.3850 0.3050 0.3050 0.2463 0.2463 0.1893 0.1893 0.1598
0.1598 0.1074 0.1693 0.1693 0.1638 0.1638 0.0721 0.0721 0.0692 0.0692
0.0898 0.0410 0.0410 0.0508 0.0508 0.0276 0.0276 0.0226 0.0145 0.0145
0.0061 0.0010 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226942.08988390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1069.57952708
PAW double counting = 9478897.66353971 -9477712.48877760
entropy T*S EENTRO = 0.37206902
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.2401256E+09 (-0.2224972E+07)
number of electron 586.5468318 magnetization
augmentation part -70.0135614 magnetization
Broyden mixing:
rms(total) = 0.19338E+03 rms(broyden)= 0.19338E+03
rms(prec ) = 0.19560E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2923
2.0298 1.6846 1.3262 0.6823 0.6823 0.6356 0.6356 0.4136 0.4136 0.2655
0.2655 0.3051 0.2337 0.2337 0.2215 0.2215 0.2063 0.1806 0.1806 0.0647
0.0647 0.0863 0.0863 0.0928 0.0928 0.0942 0.0415 0.0483 0.0362 0.0362
0.0222 0.0222 0.0287 0.0287 0.0137 0.0101 0.0013 0.0013 0.0001 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226939.89976405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1120.08218257
PAW double counting = 9478388.14760089 -9477202.98302285
entropy T*S EENTRO = 0.59487944
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.6497360E+08 (-0.2869012E+07)
number of electron 562.8477025 magnetization
augmentation part -70.0944669 magnetization
Broyden mixing:
rms(total) = 0.18838E+03 rms(broyden)= 0.18838E+03
rms(prec ) = 0.19016E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2864
2.0290 1.6844 1.3296 0.6829 0.6829 0.6351 0.6351 0.4143 0.4143 0.2654
0.2654 0.3060 0.2339 0.2339 0.2212 0.2212 0.2217 0.1769 0.1769 0.1181
0.1181 0.0989 0.0641 0.0641 0.0698 0.0698 0.0496 0.0320 0.0353 0.0353
0.0329 0.0329 0.0228 0.0228 0.0137 0.0135 0.0135 0.0019 0.0019 0.0001
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226713.00229917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.42977195
PAW double counting = 9376259.95219122 -9375072.66249979
entropy T*S EENTRO = 0.00289839
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.4691426E+08 (-0.7052403E+04)
number of electron 574.9914778 magnetization
augmentation part -66.4582921 magnetization
Broyden mixing:
rms(total) = 0.18757E+03 rms(broyden)= 0.18757E+03
rms(prec ) = 0.18928E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
2.0330 1.6843 1.3292 0.6847 0.6847 0.6375 0.6375 0.4104 0.4104 0.2626
0.2626 0.3048 0.2363 0.2363 0.2227 0.2227 0.2180 0.1785 0.1785 0.1199
0.1199 0.0956 0.0645 0.0645 0.0757 0.0757 0.0501 0.0324 0.0283 0.0283
0.0211 0.0211 0.0345 0.0345 0.0344 0.0344 0.0250 0.0090 0.0042 0.0012
0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226768.42535099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1123.73029445
PAW double counting = 9319193.72350011 -9318005.64462019
entropy T*S EENTRO = 0.18991442
eigenvalues EBANDS = -67610435.19212830
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67599958.87631641 eV
energy without entropy =-67599959.06623083 energy(sigma->0) =-67599958.93962122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.6105114E+08 (-0.6100495E+07)
number of electron 603.7720440 magnetization
augmentation part -75.4897018 magnetization
Broyden mixing:
rms(total) = 0.25339E+03 rms(broyden)= 0.25339E+03
rms(prec ) = 0.25465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2748
2.0423 1.6762 1.3336 0.6792 0.6792 0.6439 0.6439 0.4011 0.4011 0.3046
0.2535 0.2535 0.2464 0.2464 0.2235 0.2235 0.2193 0.1774 0.1774 0.1154
0.1154 0.0934 0.0800 0.0800 0.0613 0.0613 0.0631 0.0372 0.0390 0.0390
0.0323 0.0323 0.0276 0.0276 0.0198 0.0198 0.0259 0.0108 0.0045 0.0030
0.0001 0.0012 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226797.27916930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1135.43549165
PAW double counting = 9316662.65678932 -9315474.33616645
entropy T*S EENTRO = 0.09044993
eigenvalues EBANDS = -6559278.88815031
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6548819.57868108 eV
energy without entropy = -6548819.66913101 energy(sigma->0) = -6548819.60883106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2008944E+09 (-0.9461937E+04)
number of electron 491.9758154 magnetization
augmentation part -58.5454700 magnetization
Broyden mixing:
rms(total) = 0.18762E+03 rms(broyden)= 0.18761E+03
rms(prec ) = 0.18936E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2699
2.0453 1.6758 1.3320 0.6791 0.6791 0.6429 0.6429 0.4008 0.4008 0.3054
0.2533 0.2533 0.2473 0.2473 0.2234 0.2234 0.2177 0.1777 0.1777 0.1157
0.1157 0.0723 0.0723 0.0943 0.0819 0.0819 0.0581 0.0405 0.0363 0.0363
0.0401 0.0401 0.0318 0.0318 0.0206 0.0206 0.0259 0.0123 0.0076 0.0076
0.0047 0.0012 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226587.14647735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1160.41504705
PAW double counting = 9296168.92389783 -9294979.75444150
entropy T*S EENTRO = 0.09816823
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2137468E+09 (-0.3220356E+07)
number of electron 570.8303182 magnetization
augmentation part -72.4509377 magnetization
Broyden mixing:
rms(total) = 0.19025E+03 rms(broyden)= 0.19025E+03
rms(prec ) = 0.19197E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2656
2.2104 1.7752 1.4259 0.7454 0.7454 0.4055 0.4055 0.3450 0.3450 0.2064
0.2064 0.2148 0.2107 0.2107 0.1567 0.0949 0.0949 0.1072 0.1072 0.0889
0.0889 0.0500 0.0500 0.0563 0.0563 0.0191 0.0348 0.0348 0.0209 0.0209
0.0245 0.0245 0.0102 0.0102 0.0097 0.0054 0.0030 0.0013 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226474.74057791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1051.45387537
PAW double counting = 9283497.15533184 -9282307.81173630
entropy T*S EENTRO = 0.49932786
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.2909861E+09 (-0.6433652E+04)
number of electron 520.3127294 magnetization
augmentation part -61.9754929 magnetization
Broyden mixing:
rms(total) = 0.18117E+03 rms(broyden)= 0.18117E+03
rms(prec ) = 0.18321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
2.2225 1.7753 1.4240 0.7481 0.7481 0.4040 0.4040 0.3468 0.3468 0.2067
0.2067 0.2156 0.2119 0.2119 0.1565 0.0885 0.0885 0.1017 0.1017 0.0870
0.0870 0.0916 0.0464 0.0464 0.0468 0.0468 0.0208 0.0332 0.0332 0.0221
0.0221 0.0248 0.0248 0.0111 0.0066 0.0095 0.0041 0.0041 0.0009 0.0006
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227875.09534102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1128.39257030
PAW double counting = 9450092.14138426 -9448898.54698663
entropy T*S EENTRO = 0.55312110
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3382964E+08 (-0.1006342E+07)
number of electron 542.3830436 magnetization
augmentation part -65.8249563 magnetization
Broyden mixing:
rms(total) = 0.19386E+03 rms(broyden)= 0.19386E+03
rms(prec ) = 0.19538E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
2.2221 1.7753 1.4256 0.7505 0.7505 0.4036 0.4036 0.3458 0.3458 0.2074
0.2074 0.2185 0.2111 0.2111 0.1571 0.0934 0.0934 0.1047 0.1047 0.0869
0.0816 0.0816 0.0648 0.0648 0.0424 0.0424 0.0393 0.0275 0.0275 0.0246
0.0246 0.0148 0.0148 0.0218 0.0148 0.0148 0.0094 0.0040 0.0047 0.0014
0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227637.10104576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1077.02898510
PAW double counting = 9466990.06502837 -9465796.49682549
entropy T*S EENTRO = 0.21118446
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.7242046E+08 (-0.7032485E+04)
number of electron 550.2383339 magnetization
augmentation part -67.2347048 magnetization
Broyden mixing:
rms(total) = 0.19138E+03 rms(broyden)= 0.19138E+03
rms(prec ) = 0.19311E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2516
2.2229 1.7734 1.4262 0.7507 0.7507 0.4053 0.4053 0.3455 0.3455 0.2086
0.2086 0.2184 0.2125 0.2125 0.1601 0.1022 0.1022 0.0639 0.0639 0.1035
0.1035 0.0866 0.0814 0.0814 0.0448 0.0423 0.0423 0.0229 0.0335 0.0335
0.0290 0.0290 0.0234 0.0234 0.0142 0.0142 0.0069 0.0092 0.0092 0.0046
0.0012 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227612.75585686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.64923630
PAW double counting = 9462940.05754857 -9461746.33606108
entropy T*S EENTRO = 1.23845405
eigenvalues EBANDS = -91622624.56090075
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91613013.96550569 eV
energy without entropy =-91613015.20395973 energy(sigma->0) =-91613014.37832370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1086739E+08 (-0.5810412E+08)
number of electron 621.5749542 magnetization
augmentation part -71.0745108 magnetization
Broyden mixing:
rms(total) = 0.28092E+03 rms(broyden)= 0.28092E+03
rms(prec ) = 0.28219E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
2.2236 1.7734 1.4263 0.7496 0.7496 0.4060 0.4060 0.3462 0.3462 0.2107
0.2107 0.2192 0.2122 0.2122 0.1600 0.1025 0.1025 0.1036 0.1036 0.0879
0.0835 0.0835 0.0645 0.0645 0.0555 0.0418 0.0418 0.0335 0.0335 0.0294
0.0294 0.0229 0.0197 0.0197 0.0170 0.0097 0.0097 0.0060 0.0060 0.0064
0.0013 0.0013 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227600.35505753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1103.80392908
PAW double counting = 9462833.74269139 -9461640.02005908
entropy T*S EENTRO = 0.03750111
eigenvalues EBANDS = -80755257.73010859
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80745627.77902952 eV
energy without entropy =-80745627.81653063 energy(sigma->0) =-80745627.79152989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.7809132E+08 (-0.1356642E+07)
number of electron 602.0802214 magnetization
augmentation part -85.7845886 magnetization
Broyden mixing:
rms(total) = 0.19420E+03 rms(broyden)= 0.19419E+03
rms(prec ) = 0.19688E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2307
2.2470 1.7243 1.4012 0.6667 0.4668 0.4668 0.2372 0.2372 0.1593 0.1593
0.1698 0.1121 0.1121 0.1291 0.1176 0.1176 0.0876 0.0876 0.0541 0.0541
0.0645 0.0481 0.0481 0.0408 0.0408 0.0226 0.0226 0.0163 0.0163 0.0159
0.0257 0.0181 0.0181 0.0056 0.0061 0.0061 0.0014 0.0014 0.0004 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227597.52593688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1174.46770512
PAW double counting = 9462834.45613490 -9461640.72553257
entropy T*S EENTRO = -0.04329844
eigenvalues EBANDS = -2664010.19743992
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2654306.82629370 eV
energy without entropy = -2654306.78299526 energy(sigma->0) = -2654306.81186089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1509046E+07 (-0.7346434E+04)
number of electron 588.4236752 magnetization
augmentation part -85.3473916 magnetization
Broyden mixing:
rms(total) = 0.18365E+03 rms(broyden)= 0.18365E+03
rms(prec ) = 0.18651E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
2.2445 1.7238 1.4009 0.6744 0.4681 0.4681 0.2372 0.2372 0.1645 0.1645
0.1703 0.1175 0.1175 0.1472 0.0970 0.0970 0.1176 0.1176 0.0497 0.0497
0.0568 0.0568 0.0618 0.0618 0.0302 0.0302 0.0353 0.0353 0.0339 0.0203
0.0203 0.0213 0.0178 0.0104 0.0058 0.0072 0.0016 0.0016 0.0002 0.0041
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227575.54576041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1172.37428724
PAW double counting = 9626225.63927103 -9625032.19347155
entropy T*S EENTRO = 1.02324365
eigenvalues EBANDS = -1154985.14900882
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145261.10936476 eV
energy without entropy = -1145262.13260842 energy(sigma->0) = -1145261.45044598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3603667E+08 (-0.3606697E+08)
number of electron 529.0042241 magnetization
augmentation part -75.4930934 magnetization
Broyden mixing:
rms(total) = 0.23046E+03 rms(broyden)= 0.23045E+03
rms(prec ) = 0.23220E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
2.2461 1.7243 1.3993 0.6794 0.4654 0.4654 0.2371 0.2371 0.1651 0.1651
0.1703 0.1242 0.1242 0.1476 0.1172 0.1172 0.0981 0.0981 0.0539 0.0539
0.0552 0.0552 0.0581 0.0581 0.0359 0.0359 0.0408 0.0307 0.0307 0.0319
0.0161 0.0161 0.0176 0.0176 0.0100 0.0059 0.0075 0.0075 0.0013 0.0008
0.0008 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227776.91668526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.51162483
PAW double counting = 9641977.80509408 -9640784.20642511
entropy T*S EENTRO = 2.78603619
eigenvalues EBANDS = -37191442.23287258
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37181926.51115378 eV
energy without entropy =-37181929.29718997 energy(sigma->0) =-37181927.43983251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1006179E+10 (-0.1439510E+08)
number of electron 465.2471480 magnetization
augmentation part -57.1506006 magnetization
Broyden mixing:
rms(total) = 0.20616E+03 rms(broyden)= 0.20615E+03
rms(prec ) = 0.20783E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2209
2.2464 1.7232 1.3978 0.6835 0.4647 0.4647 0.2369 0.2369 0.1612 0.1612
0.1699 0.1252 0.1252 0.1477 0.1182 0.1182 0.0990 0.0990 0.0531 0.0531
0.0582 0.0582 0.0585 0.0585 0.0607 0.0478 0.0293 0.0293 0.0339 0.0339
0.0325 0.0197 0.0197 0.0209 0.0178 0.0110 0.0062 0.0072 0.0035 0.0014
0.0014 0.0003 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227890.32771919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1106.75686067
PAW double counting = 9654022.88676662 -9652828.56845592
entropy T*S EENTRO = 1.59972812
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.2558671E+09 (-0.9907071E+04)
number of electron 517.7277367 magnetization
augmentation part -68.0816190 magnetization
Broyden mixing:
rms(total) = 0.19784E+03 rms(broyden)= 0.19783E+03
rms(prec ) = 0.19945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2166
2.2485 1.7232 1.3972 0.6885 0.4632 0.4632 0.2371 0.2371 0.1605 0.1605
0.1723 0.1265 0.1265 0.1456 0.1174 0.1174 0.0959 0.0959 0.0701 0.0701
0.0520 0.0520 0.0591 0.0591 0.0364 0.0364 0.0491 0.0491 0.0299 0.0299
0.0355 0.0151 0.0151 0.0234 0.0234 0.0174 0.0089 0.0056 0.0072 0.0069
0.0013 0.0013 0.0013 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227839.17123585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1043.75364644
PAW double counting = 9653705.85438617 -9652511.18581509
entropy T*S EENTRO = 2.96510742
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.5009251E+09 (-0.7880496E+04)
number of electron 543.4958368 magnetization
augmentation part -67.6295669 magnetization
Broyden mixing:
rms(total) = 0.20552E+03 rms(broyden)= 0.20551E+03
rms(prec ) = 0.20707E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1444
1.9408 1.1233 0.3658 0.3658 0.1314 0.1314 0.1545 0.1545 0.1559 0.1559
0.0939 0.0939 0.0750 0.0902 0.0902 0.0556 0.0556 0.0347 0.0383 0.0383
0.0546 0.0484 0.0484 0.0425 0.0425 0.0444 0.0218 0.0218 0.0240 0.0240
0.0129 0.0117 0.0117 0.0088 0.0065 0.0026 0.0026 0.0005 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227840.03655523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1090.52194764
PAW double counting = 9658444.50841293 -9657250.10706112
entropy T*S EENTRO = 1.82246611
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.2857972E+09 (-0.7335206E+04)
number of electron 598.7252071 magnetization
augmentation part -70.6848264 magnetization
Broyden mixing:
rms(total) = 0.22442E+03 rms(broyden)= 0.22442E+03
rms(prec ) = 0.22617E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1411
1.9414 1.1231 0.3646 0.3646 0.1299 0.1299 0.1500 0.1500 0.1536 0.1536
0.0920 0.0920 0.0727 0.0950 0.0950 0.0479 0.0474 0.0474 0.0561 0.0561
0.0573 0.0474 0.0474 0.0393 0.0393 0.0427 0.0145 0.0226 0.0226 0.0248
0.0234 0.0070 0.0070 0.0065 0.0065 0.0018 0.0018 0.0006 0.0007 0.0024
0.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228583.77987037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1120.53518455
PAW double counting = 9674300.93682811 -9673110.34165731
entropy T*S EENTRO = 1.64845279
eigenvalues EBANDS = -780063.42233627
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771401.68132442 eV
energy without entropy = -771403.32977721 energy(sigma->0) = -771402.23080868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.6180377E+08 (-0.4432775E+08)
number of electron 522.5093643 magnetization
augmentation part -51.4376502 magnetization
Broyden mixing:
rms(total) = 0.29814E+03 rms(broyden)= 0.29813E+03
rms(prec ) = 0.29934E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1378
1.9420 1.1241 0.3628 0.3628 0.1304 0.1304 0.1506 0.1506 0.1521 0.1521
0.0907 0.0907 0.0730 0.0938 0.0938 0.0448 0.0481 0.0481 0.0563 0.0563
0.0575 0.0474 0.0474 0.0455 0.0366 0.0366 0.0154 0.0225 0.0225 0.0254
0.0225 0.0081 0.0054 0.0053 0.0053 0.0091 0.0091 0.0014 0.0002 0.0038
0.0038 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228585.17068808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1176.48481268
PAW double counting = 9675344.62189322 -9674153.95379826
entropy T*S EENTRO = 0.03297165
eigenvalues EBANDS = -62583886.89796118
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62575172.14069589 eV
energy without entropy =-62575172.17366754 energy(sigma->0) =-62575172.15168644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2610420E+09 (-0.4336242E+07)
number of electron 472.1862867 magnetization
augmentation part -50.6722424 magnetization
Broyden mixing:
rms(total) = 0.19866E+03 rms(broyden)= 0.19866E+03
rms(prec ) = 0.20060E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1370
1.9441 1.1239 0.3696 0.3696 0.1385 0.1385 0.1594 0.1594 0.1540 0.1540
0.1132 0.1132 0.0722 0.0839 0.0839 0.0481 0.0555 0.0555 0.0563 0.0563
0.0517 0.0517 0.0423 0.0423 0.0295 0.0295 0.0275 0.0244 0.0217 0.0217
0.0186 0.0149 0.0149 0.0147 0.0069 0.0067 0.0067 0.0084 0.0027 0.0027
0.0004 0.0003 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228606.44281770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1103.43906837
PAW double counting = 9672803.27590703 -9671612.52885297
entropy T*S EENTRO = 0.27902405
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1331152E+09 (-0.2570076E+08)
number of electron 533.9395495 magnetization
augmentation part -50.7333026 magnetization
Broyden mixing:
rms(total) = 0.19608E+03 rms(broyden)= 0.19608E+03
rms(prec ) = 0.19805E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1372
1.9495 1.1249 0.3726 0.3726 0.1387 0.1387 0.1618 0.1477 0.1477 0.1432
0.1432 0.1127 0.1127 0.0790 0.0790 0.0615 0.0615 0.0577 0.0577 0.0623
0.0623 0.0553 0.0553 0.0341 0.0341 0.0363 0.0363 0.0308 0.0209 0.0209
0.0242 0.0208 0.0148 0.0148 0.0145 0.0067 0.0068 0.0068 0.0084 0.0028
0.0028 0.0005 0.0003 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227938.31281294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1049.91218380
PAW double counting = 9656679.63280956 -9655487.80518686
entropy T*S EENTRO = 0.64687184
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.2937744E+08 (-0.8100891E+04)
number of electron 588.2258518 magnetization
augmentation part -64.1070426 magnetization
Broyden mixing:
rms(total) = 0.20011E+03 rms(broyden)= 0.20011E+03
rms(prec ) = 0.20179E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1018
1.7592 0.2877 0.2877 0.1577 0.1577 0.1247 0.1247 0.0996 0.0996 0.0898
0.0748 0.0748 0.0559 0.0559 0.0496 0.0496 0.0526 0.0526 0.0489 0.0489
0.0393 0.0393 0.0279 0.0217 0.0217 0.0230 0.0230 0.0212 0.0212 0.0171
0.0142 0.0126 0.0126 0.0079 0.0079 0.0057 0.0009 0.0007 0.0007 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227489.66014391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1097.66727517
PAW double counting = 9616417.53007198 -9615225.09252683
entropy T*S EENTRO = 0.44882737
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.3470641E+09 (-0.2397127E+07)
number of electron 558.6060813 magnetization
augmentation part -55.7810806 magnetization
Broyden mixing:
rms(total) = 0.21153E+03 rms(broyden)= 0.21153E+03
rms(prec ) = 0.21313E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1024
1.7605 0.2909 0.2909 0.1327 0.1327 0.1356 0.1356 0.1335 0.0895 0.0895
0.0877 0.0604 0.0604 0.0770 0.0770 0.0531 0.0531 0.0564 0.0564 0.0467
0.0467 0.0393 0.0393 0.0263 0.0263 0.0222 0.0222 0.0251 0.0223 0.0223
0.0182 0.0147 0.0147 0.0118 0.0072 0.0072 0.0060 0.0032 0.0001 0.0022
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227673.16906416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1193.32648994
PAW double counting = 9305409.41297111 -9304219.59445338
entropy T*S EENTRO = 0.35424801
eigenvalues EBANDS = -80300541.73485112
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80290898.66258553 eV
energy without entropy =-80290899.01683353 energy(sigma->0) =-80290898.78066820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1067779E+09 (-0.1929435E+08)
number of electron 599.2506077 magnetization
augmentation part -61.3267689 magnetization
Broyden mixing:
rms(total) = 0.33876E+03 rms(broyden)= 0.33875E+03
rms(prec ) = 0.33974E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1035
1.7650 0.3090 0.3090 0.1612 0.1302 0.1302 0.1200 0.1188 0.1188 0.0947
0.0947 0.0816 0.0816 0.0608 0.0608 0.0600 0.0600 0.0571 0.0571 0.0495
0.0495 0.0311 0.0351 0.0351 0.0393 0.0393 0.0313 0.0233 0.0233 0.0193
0.0193 0.0171 0.0171 0.0121 0.0089 0.0071 0.0071 0.0058 0.0019 0.0019
0.0000 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227983.66810315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1170.72354054
PAW double counting = 9274199.49842599 -9273009.71918865
entropy T*S EENTRO = -0.00886027
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.3720560E+08 (-0.5145895E+06)
number of electron 625.4754011 magnetization
augmentation part -66.0261692 magnetization
Broyden mixing:
rms(total) = 0.21030E+03 rms(broyden)= 0.21029E+03
rms(prec ) = 0.21199E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1038
1.7642 0.3075 0.3075 0.1697 0.1153 0.1153 0.1141 0.1141 0.1251 0.1251
0.1222 0.1222 0.0759 0.0759 0.0601 0.0601 0.0576 0.0576 0.0552 0.0552
0.0477 0.0477 0.0325 0.0339 0.0339 0.0385 0.0385 0.0309 0.0225 0.0225
0.0186 0.0186 0.0182 0.0147 0.0089 0.0089 0.0085 0.0085 0.0040 0.0011
0.0011 0.0002 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228225.08870714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1210.24359168
PAW double counting = 9299102.54939669 -9297910.82673842
entropy T*S EENTRO = 0.05391982
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1485739E+09 (-0.4459374E+04)
number of electron 694.9904838 magnetization
augmentation part -83.3723281 magnetization
Broyden mixing:
rms(total) = 0.23247E+03 rms(broyden)= 0.23246E+03
rms(prec ) = 0.23440E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1040
1.7666 0.3120 0.3120 0.1503 0.1120 0.1120 0.1337 0.1337 0.1194 0.1194
0.1205 0.1205 0.1007 0.0603 0.0603 0.0635 0.0635 0.0757 0.0757 0.0357
0.0495 0.0495 0.0509 0.0509 0.0309 0.0309 0.0374 0.0374 0.0306 0.0210
0.0210 0.0211 0.0211 0.0183 0.0145 0.0093 0.0093 0.0081 0.0081 0.0047
0.0009 0.0009 0.0005 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229258.40775220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1243.62127233
PAW double counting = 9269271.29442859 -9268079.48012733
entropy T*S EENTRO = 0.18150001
eigenvalues EBANDS = -1297449.45993746
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1289339.50854198 eV
energy without entropy = -1289339.69004199 energy(sigma->0) = -1289339.56904199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.9056673E+07 (-0.5443075E+07)
number of electron 548.8276506 magnetization
augmentation part -64.1889266 magnetization
Broyden mixing:
rms(total) = 0.24756E+03 rms(broyden)= 0.24755E+03
rms(prec ) = 0.24869E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0706
0.5317 0.2718 0.2718 0.1290 0.1290 0.1258 0.1258 0.1249 0.0867 0.0757
0.0757 0.0758 0.0591 0.0591 0.0634 0.0634 0.0607 0.0485 0.0485 0.0397
0.0397 0.0359 0.0359 0.0248 0.0246 0.0246 0.0271 0.0271 0.0239 0.0239
0.0139 0.0139 0.0103 0.0103 0.0070 0.0049 0.0018 0.0001 0.0022 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -229781.67238567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1321.02520404
PAW double counting = 9257571.47429931 -9256379.50394260
entropy T*S EENTRO = 0.16208871
eigenvalues EBANDS = -10353676.89500019
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10346012.66766232 eV
energy without entropy =-10346012.82975103 energy(sigma->0) =-10346012.72169189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1883235E+09 (-0.1021627E+08)
number of electron 543.7495277 magnetization
augmentation part -64.1051307 magnetization
Broyden mixing:
rms(total) = 0.21747E+03 rms(broyden)= 0.21747E+03
rms(prec ) = 0.21898E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0760
0.5601 0.3164 0.3164 0.1456 0.1456 0.1294 0.1294 0.1322 0.1322 0.0901
0.0756 0.0756 0.0825 0.0557 0.0557 0.0588 0.0588 0.0566 0.0454 0.0454
0.0406 0.0406 0.0360 0.0360 0.0277 0.0277 0.0243 0.0279 0.0279 0.0240
0.0240 0.0132 0.0132 0.0102 0.0102 0.0070 0.0051 0.0018 0.0002 0.0024
0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -228393.91264697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1156.69145211
PAW double counting = 9002293.95882390 -9001087.25702206
entropy T*S EENTRO = 0.13420791
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.7235134E+08 (-0.1878777E+06)
number of electron 541.3866675 magnetization
augmentation part -66.6993761 magnetization
Broyden mixing:
rms(total) = 0.19900E+03 rms(broyden)= 0.19900E+03
rms(prec ) = 0.20014E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0809
0.5604 0.3757 0.2937 0.2162 0.2162 0.1290 0.1290 0.1309 0.1309 0.1189
0.0855 0.0761 0.0761 0.0823 0.0560 0.0560 0.0557 0.0557 0.0561 0.0452
0.0452 0.0407 0.0407 0.0355 0.0355 0.0281 0.0281 0.0244 0.0283 0.0283
0.0240 0.0240 0.0131 0.0131 0.0103 0.0103 0.0069 0.0051 0.0019 0.0001
0.0024 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -227297.88344077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1143.75854269
PAW double counting = 9130397.88564919 -9129190.27713343
entropy T*S EENTRO = 0.27083718
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1113375E+09 (-0.1213751E+08)
number of electron 575.2175681 magnetization
augmentation part -69.9407166 magnetization
Broyden mixing:
rms(total) = 0.28194E+03 rms(broyden)= 0.28193E+03
rms(prec ) = 0.28241E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0797
0.5672 0.3779 0.2869 0.1862 0.1862 0.1399 0.1399 0.1239 0.1239 0.1184
0.1184 0.0848 0.0714 0.0714 0.0653 0.0653 0.0567 0.0567 0.0528 0.0528
0.0483 0.0483 0.0358 0.0358 0.0371 0.0371 0.0258 0.0258 0.0273 0.0273
0.0253 0.0226 0.0140 0.0140 0.0100 0.0100 0.0084 0.0024 0.0024 0.0040
0.0040 0.0062 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226327.14794807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.41720903
PAW double counting = 9185418.70617273 -9184208.41833981
entropy T*S EENTRO = 0.36760729
eigenvalues EBANDS = -14991638.63586546
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14980690.96909022 eV
energy without entropy =-14980691.33669751 energy(sigma->0) =-14980691.09162598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2624298E+09 (-0.1058343E+08)
number of electron 494.7064102 magnetization
augmentation part -60.1635748 magnetization
Broyden mixing:
rms(total) = 0.19789E+03 rms(broyden)= 0.19789E+03
rms(prec ) = 0.19874E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0868
0.6270 0.4369 0.3208 0.2292 0.2292 0.1954 0.1208 0.1208 0.1000 0.1155
0.1155 0.1196 0.1196 0.0653 0.0653 0.0686 0.0686 0.0536 0.0536 0.0521
0.0521 0.0503 0.0503 0.0409 0.0409 0.0349 0.0349 0.0271 0.0271 0.0268
0.0268 0.0258 0.0209 0.0125 0.0125 0.0123 0.0123 0.0077 0.0077 0.0056
0.0020 0.0002 0.0023 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226360.83293159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1162.14612444
PAW double counting = 9184837.23319779 -9183626.62616680
entropy T*S EENTRO = 0.08349026
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.7493983E+08 (-0.5103322E+08)
number of electron 640.5667907 magnetization
augmentation part -76.5617105 magnetization
Broyden mixing:
rms(total) = 0.25878E+03 rms(broyden)= 0.25877E+03
rms(prec ) = 0.25950E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0860
0.6647 0.5078 0.2299 0.2299 0.1512 0.1868 0.1085 0.1085 0.1199 0.1065
0.1065 0.0827 0.0827 0.0687 0.0687 0.0403 0.0403 0.0496 0.0496 0.0594
0.0460 0.0460 0.0296 0.0296 0.0178 0.0178 0.0338 0.0256 0.0256 0.0254
0.0254 0.0087 0.0067 0.0067 0.0059 0.0059 0.0082 0.0082 0.0000 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225237.59477575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1070.03036390
PAW double counting = 9172993.44808475 -9171782.57470096
entropy T*S EENTRO = -0.02284947
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2000094E+09 (-0.1786592E+07)
number of electron 604.1818149 magnetization
augmentation part -67.6286453 magnetization
Broyden mixing:
rms(total) = 0.20972E+03 rms(broyden)= 0.20972E+03
rms(prec ) = 0.21073E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0983
0.7252 0.5584 0.4772 0.2317 0.2317 0.1878 0.1539 0.1199 0.1022 0.1022
0.1008 0.1008 0.0919 0.0919 0.0678 0.0678 0.0599 0.0511 0.0511 0.0405
0.0405 0.0458 0.0458 0.0285 0.0285 0.0179 0.0179 0.0340 0.0256 0.0256
0.0253 0.0253 0.0089 0.0066 0.0066 0.0100 0.0060 0.0060 0.0000 0.0030
0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -231943.28936701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1378.48597034
PAW double counting = 9166118.75387524 -9164885.61589603
entropy T*S EENTRO = -0.05070818
eigenvalues EBANDS = -2466831.74340875
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2461230.71746030 eV
energy without entropy = -2461230.66675213 energy(sigma->0) = -2461230.70055758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1019723E+09 (-0.2160885E+07)
number of electron 558.8085659 magnetization
augmentation part -66.3603342 magnetization
Broyden mixing:
rms(total) = 0.18937E+03 rms(broyden)= 0.18937E+03
rms(prec ) = 0.19097E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1134
0.8328 0.5817 0.5817 0.5122 0.2319 0.2319 0.1534 0.1691 0.1208 0.0999
0.0999 0.1033 0.1033 0.0936 0.0936 0.0678 0.0678 0.0408 0.0408 0.0509
0.0509 0.0597 0.0461 0.0461 0.0289 0.0289 0.0180 0.0180 0.0341 0.0255
0.0255 0.0252 0.0252 0.0089 0.0066 0.0066 0.0101 0.0059 0.0059 0.0001
0.0030 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -233438.84955360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1406.85293050
PAW double counting = 9010469.20452407 -9009216.99723032
entropy T*S EENTRO = 0.02556397
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.9419183E+08 (-0.8004193E+07)
number of electron 593.1681100 magnetization
augmentation part -66.5513822 magnetization
Broyden mixing:
rms(total) = 0.22346E+03 rms(broyden)= 0.22345E+03
rms(prec ) = 0.22505E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1189
0.9743 0.5501 0.5501 0.5187 0.2778 0.2307 0.2307 0.1500 0.1729 0.1224
0.0992 0.0992 0.0947 0.0947 0.0965 0.0965 0.0680 0.0680 0.0510 0.0510
0.0399 0.0399 0.0607 0.0464 0.0464 0.0291 0.0291 0.0180 0.0180 0.0345
0.0255 0.0255 0.0250 0.0250 0.0090 0.0066 0.0066 0.0106 0.0060 0.0060
0.0001 0.0029 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -233823.05347370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1421.61570129
PAW double counting = 8864065.35337954 -8862797.57892916
entropy T*S EENTRO = -0.02878894
eigenvalues EBANDS = -10245480.69282068
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10241681.64285756 eV
energy without entropy =-10241681.61406863 energy(sigma->0) =-10241681.63326125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.7998304E+07 (-0.4532888E+06)
number of electron 576.2963843 magnetization
augmentation part -71.9535176 magnetization
Broyden mixing:
rms(total) = 0.19123E+03 rms(broyden)= 0.19123E+03
rms(prec ) = 0.19391E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1292
1.1059 0.5963 0.5963 0.4467 0.3346 0.3346 0.2346 0.2346 0.1501 0.1709
0.1163 0.1163 0.1185 0.1054 0.1054 0.0827 0.0827 0.0664 0.0664 0.0401
0.0401 0.0518 0.0518 0.0605 0.0458 0.0458 0.0297 0.0297 0.0178 0.0178
0.0342 0.0256 0.0256 0.0250 0.0250 0.0090 0.0066 0.0066 0.0106 0.0059
0.0059 0.0001 0.0031 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -235824.80807114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1498.32665154
PAW double counting = 8783637.89925190 -8782361.55659991
entropy T*S EENTRO = 0.01674432
eigenvalues EBANDS = -2245259.90415327
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2243377.28410248 eV
energy without entropy = -2243377.30084680 energy(sigma->0) = -2243377.28968392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.9035997E+10 (-0.8428195E+10)
number of electron 788.5428191 magnetization
augmentation part -59.2706291 magnetization
Broyden mixing:
rms(total) = 0.39082E+04 rms(broyden)= 0.39082E+04
rms(prec ) = 0.39083E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1283
1.1221 0.5776 0.5776 0.4744 0.3008 0.3008 0.1986 0.1986 0.1472 0.1472
0.1100 0.1100 0.0712 0.0735 0.0556 0.0556 0.0568 0.0568 0.0538 0.0538
0.0369 0.0369 0.0462 0.0462 0.0348 0.0278 0.0278 0.0179 0.0179 0.0201
0.0201 0.0128 0.0128 0.0076 0.0076 0.0079 0.0028 0.0015 0.0010 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -237722.17163744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1530.66378733
PAW double counting = 8803150.83355536 -8801869.98196621
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.9037413E+10 (-0.1356574E+06)
number of electron 720.2062388 magnetization
augmentation part -80.7898802 magnetization
Broyden mixing:
rms(total) = 0.25854E+03 rms(broyden)= 0.25842E+03
rms(prec ) = 0.26048E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1489
1.3649 0.8857 0.5356 0.5356 0.3800 0.3218 0.3218 0.1881 0.1881 0.1502
0.1502 0.1071 0.1071 0.0696 0.0566 0.0566 0.0728 0.0567 0.0567 0.0525
0.0525 0.0487 0.0487 0.0372 0.0372 0.0347 0.0280 0.0280 0.0182 0.0182
0.0199 0.0199 0.0139 0.0098 0.0077 0.0077 0.0077 0.0013 0.0013 0.0027
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226313.44740868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1519.93687368
PAW double counting = 5852523.48118719 -5851199.40624517
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -839441.09181688
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827977.77373997 eV
energy without entropy = -827977.78533578 energy(sigma->0) = -827977.77760524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9554364E+06 (-0.2037015E+05)
number of electron 678.4108424 magnetization
augmentation part -48.4949417 magnetization
Broyden mixing:
rms(total) = 0.23624E+03 rms(broyden)= 0.23624E+03
rms(prec ) = 0.23810E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1538
1.4309 0.8874 0.4850 0.4850 0.3588 0.3588 0.3454 0.3454 0.1900 0.1900
0.1520 0.1520 0.1064 0.1064 0.0696 0.0574 0.0574 0.0731 0.0559 0.0559
0.0518 0.0518 0.0495 0.0495 0.0372 0.0372 0.0347 0.0285 0.0285 0.0174
0.0174 0.0202 0.0202 0.0141 0.0096 0.0077 0.0077 0.0078 0.0014 0.0014
0.0028 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224519.57640641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1198.90863800
PAW double counting = 5116253.91194090 -5114935.67097174
entropy T*S EENTRO = 0.02843715
eigenvalues EBANDS = -1796344.53157551
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1783414.18786352 eV
energy without entropy = -1783414.21630068 energy(sigma->0) = -1783414.19734257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1875208E+09 (-0.8909943E+07)
number of electron 613.9937982 magnetization
augmentation part -40.5416822 magnetization
Broyden mixing:
rms(total) = 0.99818E+03 rms(broyden)= 0.99818E+03
rms(prec ) = 0.99868E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1506
1.4052 0.9014 0.4871 0.4871 0.3594 0.3594 0.3379 0.3379 0.1875 0.1875
0.1544 0.1544 0.1063 0.1063 0.0728 0.0764 0.0567 0.0567 0.0594 0.0594
0.0530 0.0530 0.0466 0.0466 0.0386 0.0386 0.0293 0.0309 0.0308 0.0308
0.0187 0.0187 0.0180 0.0180 0.0091 0.0091 0.0081 0.0081 0.0078 0.0026
0.0016 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -222876.39100049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1103.35511862
PAW double counting = 5064518.97312658 -5063229.83492440
entropy T*S EENTRO = -0.01210134
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1900823E+09 (-0.2062864E+05)
number of electron 505.6176701 magnetization
augmentation part -32.8356587 magnetization
Broyden mixing:
rms(total) = 0.65924E+03 rms(broyden)= 0.65924E+03
rms(prec ) = 0.66033E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1493
1.3994 0.9100 0.4781 0.4781 0.3503 0.3503 0.3363 0.3363 0.1875 0.1875
0.1903 0.1512 0.1044 0.1044 0.0712 0.0918 0.0496 0.0578 0.0578 0.0638
0.0590 0.0590 0.0531 0.0531 0.0468 0.0468 0.0383 0.0383 0.0313 0.0313
0.0315 0.0171 0.0171 0.0193 0.0193 0.0100 0.0100 0.0080 0.0080 0.0079
0.0027 0.0016 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -222866.23182393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1035.62991565
PAW double counting = 5117340.62334663 -5116029.15946225
entropy T*S EENTRO = -0.02877060
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1535648E+09 (-0.1007336E+09)
number of electron 521.8787382 magnetization
augmentation part -28.9238322 magnetization
Broyden mixing:
rms(total) = 0.23293E+03 rms(broyden)= 0.23293E+03
rms(prec ) = 0.23560E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1645
1.4341 0.8990 0.4681 0.4681 0.4910 0.4226 0.2942 0.2942 0.1503 0.1503
0.1847 0.1655 0.1655 0.1079 0.1079 0.1014 0.0935 0.0631 0.0539 0.0539
0.0430 0.0338 0.0338 0.0204 0.0364 0.0364 0.0308 0.0308 0.0257 0.0257
0.0222 0.0222 0.0104 0.0104 0.0091 0.0091 0.0034 0.0045 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -222129.51280479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 913.47995290
PAW double counting = 5140038.21565347 -5138728.07389131
entropy T*S EENTRO = -0.00429073
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.4052911E+09 (-0.8255348E+08)
number of electron 657.9156503 magnetization
augmentation part -39.2807499 magnetization
Broyden mixing:
rms(total) = 0.25444E+03 rms(broyden)= 0.25443E+03
rms(prec ) = 0.25650E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
1.3872 0.9027 0.6070 0.6070 0.4645 0.4410 0.4410 0.2924 0.2924 0.1885
0.1510 0.1510 0.1659 0.1659 0.1077 0.1077 0.1012 0.0937 0.0595 0.0536
0.0536 0.0421 0.0336 0.0336 0.0374 0.0374 0.0214 0.0291 0.0291 0.0259
0.0259 0.0221 0.0221 0.0104 0.0104 0.0096 0.0096 0.0034 0.0044 0.0006
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -221810.17641812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 854.27002150
PAW double counting = 4817411.91230038 -4816104.03708710
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1244980E+09 (-0.2357240E+07)
number of electron 647.3370614 magnetization
augmentation part -42.5054369 magnetization
Broyden mixing:
rms(total) = 0.14993E+03 rms(broyden)= 0.14992E+03
rms(prec ) = 0.15139E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1901
1.3526 0.9122 0.7465 0.7465 0.5186 0.4586 0.4586 0.3866 0.2943 0.2943
0.1925 0.1518 0.1518 0.1667 0.1667 0.1067 0.1067 0.1019 0.0920 0.0606
0.0536 0.0536 0.0427 0.0336 0.0336 0.0369 0.0369 0.0213 0.0299 0.0299
0.0259 0.0259 0.0221 0.0221 0.0104 0.0104 0.0093 0.0093 0.0034 0.0045
0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -223150.68563657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 959.96804732
PAW double counting = 4666112.37577133 -4664795.98962133
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -3176223.51804941
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3162165.09581876 eV
energy without entropy = -3162165.10741457 energy(sigma->0) = -3162165.09968403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2820098E+07 (-0.2390482E+05)
number of electron 703.6943107 magnetization
augmentation part -56.2327552 magnetization
Broyden mixing:
rms(total) = 0.14140E+03 rms(broyden)= 0.14139E+03
rms(prec ) = 0.14321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1965
1.2744 0.8672 0.8127 0.8127 0.5474 0.4908 0.4908 0.4226 0.3403 0.2857
0.2857 0.1549 0.1549 0.1937 0.1662 0.1662 0.1069 0.1069 0.1009 0.0922
0.0601 0.0538 0.0538 0.0428 0.0337 0.0337 0.0371 0.0371 0.0213 0.0299
0.0299 0.0259 0.0259 0.0220 0.0220 0.0106 0.0106 0.0093 0.0093 0.0034
0.0044 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -222889.11918752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 906.38364683
PAW double counting = 4715415.82094812 -4714107.48783905
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -356325.73294940
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342067.38171047 eV
energy without entropy = -342067.39330694 energy(sigma->0) = -342067.38557596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2342568E+08 (-0.2256222E+07)
number of electron 694.2626764 magnetization
augmentation part -38.3579666 magnetization
Broyden mixing:
rms(total) = 0.35058E+03 rms(broyden)= 0.35046E+03
rms(prec ) = 0.35121E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1943
1.2439 0.8703 0.8429 0.8429 0.5442 0.4903 0.4903 0.4234 0.3426 0.2992
0.2992 0.2090 0.1553 0.1553 0.1495 0.1495 0.1052 0.1052 0.1155 0.0913
0.0600 0.0521 0.0521 0.0402 0.0422 0.0422 0.0337 0.0337 0.0428 0.0278
0.0278 0.0211 0.0298 0.0298 0.0223 0.0223 0.0093 0.0093 0.0088 0.0088
0.0035 0.0044 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224305.65290535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 999.37358016
PAW double counting = 4799117.30554168 -4797792.94654110
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23780701.11599846
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23767750.29424898 eV
energy without entropy =-23767750.29424898 energy(sigma->0) =-23767750.29424898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2982862E+10 (-0.2718863E+10)
number of electron 680.6886230 magnetization
augmentation part -29.6735379 magnetization
Broyden mixing:
rms(total) = 0.81305E+03 rms(broyden)= 0.81301E+03
rms(prec ) = 0.81335E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1973
1.1881 0.8319 0.7872 0.7872 0.4782 0.4782 0.4583 0.3079 0.3079 0.3438
0.3135 0.2064 0.1423 0.1423 0.1426 0.1426 0.1051 0.1051 0.1020 0.0589
0.0761 0.0368 0.0368 0.0466 0.0396 0.0396 0.0302 0.0350 0.0224 0.0224
0.0178 0.0198 0.0093 0.0075 0.0075 0.0052 0.0040 0.0040 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -224735.35554403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1020.26584592
PAW double counting = 4856100.97069403 -4854908.25625765
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.3006343E+10 (-0.1814682E+05)
number of electron 709.9224599 magnetization
augmentation part -47.9305266 magnetization
Broyden mixing:
rms(total) = 0.20025E+03 rms(broyden)= 0.20021E+03
rms(prec ) = 0.20101E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1974
1.2208 0.8958 0.7419 0.7419 0.4311 0.4311 0.3753 0.3753 0.3294 0.3294
0.3075 0.3075 0.2053 0.1379 0.1379 0.1403 0.1403 0.1064 0.1064 0.1112
0.0581 0.0765 0.0370 0.0370 0.0304 0.0489 0.0394 0.0394 0.0226 0.0226
0.0305 0.0212 0.0188 0.0086 0.0086 0.0099 0.0038 0.0041 0.0041 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -226692.89551485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1001.03072924
PAW double counting = 4733607.56472905 -4732296.66505736
entropy T*S EENTRO = -0.02290077
eigenvalues EBANDS = -297298.29022954
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286746.53617015 eV
energy without entropy = -286746.51326938 energy(sigma->0) = -286746.52853656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.7596451E+07 (-0.6954594E+07)
number of electron 631.7149235 magnetization
augmentation part -46.2295490 magnetization
Broyden mixing:
rms(total) = 0.68959E+03 rms(broyden)= 0.68958E+03
rms(prec ) = 0.68984E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
1.2188 0.9118 0.7436 0.7436 0.4548 0.4548 0.3917 0.3917 0.3194 0.3194
0.3196 0.3196 0.2070 0.1629 0.1629 0.1345 0.1345 0.0985 0.0985 0.0967
0.0904 0.0580 0.0486 0.0373 0.0373 0.0364 0.0364 0.0279 0.0260 0.0260
0.0258 0.0258 0.0233 0.0175 0.0090 0.0090 0.0096 0.0040 0.0041 0.0041
0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225617.76507857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1006.08181323
PAW double counting = 4683349.08449633 -4682047.11244985
entropy T*S EENTRO = -0.02143077
eigenvalues EBANDS = -7894820.07236414
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7883197.06293969 eV
energy without entropy = -7883197.04150892 energy(sigma->0) = -7883197.05579610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.7103616E+07 (-0.1082444E+05)
number of electron 599.9987313 magnetization
augmentation part -48.8758021 magnetization
Broyden mixing:
rms(total) = 0.31470E+03 rms(broyden)= 0.31470E+03
rms(prec ) = 0.31522E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1925
1.1586 0.9226 0.6986 0.6986 0.4045 0.4045 0.3858 0.3858 0.3358 0.3358
0.3086 0.3086 0.2606 0.1965 0.1624 0.1624 0.1318 0.1318 0.1198 0.0977
0.0977 0.0903 0.0531 0.0391 0.0391 0.0468 0.0400 0.0400 0.0312 0.0312
0.0342 0.0224 0.0224 0.0193 0.0213 0.0104 0.0067 0.0065 0.0065 0.0040
0.0040 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -225070.58754054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 899.26765471
PAW double counting = 4709946.96251787 -4708638.59759912
entropy T*S EENTRO = -0.00121119
eigenvalues EBANDS = -791650.78118286
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -779580.99528705 eV
energy without entropy = -779580.99407586 energy(sigma->0) = -779580.99488332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4732789E+09 (-0.4071959E+09)
number of electron 672.7073811 magnetization
augmentation part -31.7696325 magnetization
Broyden mixing:
rms(total) = 0.16541E+04 rms(broyden)= 0.16541E+04
rms(prec ) = 0.16542E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1892
1.0462 0.9238 0.7153 0.7153 0.3870 0.3870 0.4053 0.4053 0.4082 0.4082
0.3248 0.2585 0.2585 0.2216 0.1496 0.1496 0.1345 0.1345 0.1218 0.1004
0.1004 0.0768 0.0542 0.0379 0.0379 0.0503 0.0374 0.0374 0.0396 0.0308
0.0308 0.0235 0.0235 0.0195 0.0161 0.0104 0.0134 0.0081 0.0081 0.0048
0.0033 0.0023 0.0001 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -221996.52300698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 839.18262586
PAW double counting = 4670389.96261065 -4669091.07955065
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9785048E+10 (-0.1018137E+11)
number of electron 732.9575412 magnetization
augmentation part -39.3985939 magnetization
Broyden mixing:
rms(total) = 0.24154E+05 rms(broyden)= 0.24154E+05
rms(prec ) = 0.24154E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1884
1.1280 0.7691 0.6073 0.6073 0.4019 0.4019 0.3902 0.3902 0.4002 0.2915
0.2915 0.2679 0.2679 0.1161 0.1161 0.1222 0.1222 0.0934 0.0934 0.0684
0.0684 0.0789 0.0789 0.0500 0.0500 0.0440 0.0363 0.0363 0.0326 0.0326
0.0158 0.0158 0.0162 0.0121 0.0091 0.0055 0.0055 0.0006 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 424.78594012
Ewald energy TEWEN = 199103.05429331
-Hartree energ DENC = -221729.90064411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.22354849
PAW double counting = 4671075.06503946 -4669780.78710817
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 35404.90184065
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 6334 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------