vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.09.07 18:00:08
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ge_d 03Jul2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Al 04Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.013 0.329- 200 1.33 40 2.38 4 2.38
2 0.040 0.951 0.329- 111 1.15 104 1.79 4 2.38 24 2.38
3 0.915 0.826 0.246- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.982 0.287- 92 2.07 29 2.36 12 2.36 2 2.38 1 2.38 111 2.59
5 0.665 0.576 0.246- 132 1.79 25 2.36 10 2.36 64 2.38 8 2.38
6 0.978 0.638 0.246- 7 2.36 18 2.36 8 2.38 50 2.38 114 2.65
7 0.947 0.732 0.287- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.607 0.204- 114 0.67 6 2.38 5 2.38
9 0.728 0.388 0.246- 149 1.77 58 2.36 10 2.36 37 2.38 56 2.38
10 0.697 0.482 0.287- 67 0.59 149 1.22 176 1.71 9 2.36 5 2.36 34 2.38 33 2.38
11 0.290 0.201 0.329- 28 2.38 38 2.38
12 0.165 0.076 0.246- 142 1.65 28 2.36 4 2.36 14 2.38 23 2.38
13 0.478 0.138 0.246- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.107 0.204- 12 2.38 13 2.38
15 0.853 0.013 0.246- 24 2.36 62 2.36 42 2.38 23 2.38 104 2.43
16 0.384 0.920 0.204- 29 2.38 39 2.38
17 0.603 0.763 0.246- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.009 0.545 0.287- 143 2.12 51 2.36 6 2.36 33 2.38 49 2.38
19 0.322 0.607 0.287- 143 1.78 52 2.36 44 2.36 47 2.38 49 2.38
20 0.103 0.263 0.246- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.357 0.287- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.232 0.204- 20 2.38 57 2.38
23 0.009 0.045 0.204- 101 1.78 15 2.38 12 2.38
24 0.884 0.920 0.287- 104 1.29 111 2.10 3 2.36 15 2.36 2 2.38 41 2.38
25 0.634 0.670 0.287- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.384 0.420 0.287- 79 1.98 136 2.02 35 2.36 52 2.36 34 2.38 53 2.38
27 0.259 0.295 0.204- 20 2.38 35 2.38
28 0.134 0.170 0.287- 142 2.13 20 2.36 12 2.36 59 2.38 11 2.38
29 0.228 0.888 0.246- 92 1.62 45 2.36 4 2.36 16 2.38 31 2.38
30 0.103 0.763 0.329- 134 2.36 45 2.38 7 2.38
31 0.072 0.857 0.204- 179 0.83 121 2.03 3 2.38 29 2.38
32 0.790 0.701 0.329- 7 2.38 25 2.38
33 0.853 0.513 0.329- 212 1.48 67 1.92 10 2.38 18 2.38
34 0.540 0.451 0.329- 176 0.82 149 2.20 10 2.38 26 2.38
35 0.415 0.326 0.246- 136 1.62 38 2.36 26 2.36 27 2.38 37 2.38
36 0.603 0.263 0.329- 38 2.38 58 2.38
37 0.572 0.357 0.204- 9 2.38 35 2.38
38 0.447 0.232 0.287- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.540 0.951 0.246- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.509 0.045 0.287- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.728 0.888 0.329- 24 2.38 46 2.38 104 2.71
42 0.697 0.982 0.204- 15 2.38 39 2.38
43 0.415 0.826 0.329- 65 1.04 46 2.38 45 2.38
44 0.290 0.701 0.246- 141 0.94 175 1.50 201 1.54 45 2.36 19 2.36 50 2.38 48 2.38
45 0.259 0.795 0.287- 201 1.58 44 2.36 29 2.36 30 2.38 43 2.38
46 0.572 0.857 0.287- 65 2.15 39 2.36 17 2.36 43 2.38 41 2.38
47 0.478 0.638 0.329- 112 2.29 25 2.38 19 2.38
48 0.447 0.732 0.204- 141 1.54 44 2.38 17 2.38
49 0.165 0.576 0.329- 143 1.47 19 2.38 18 2.38
50 0.134 0.670 0.204- 6 2.38 44 2.38
51 0.040 0.451 0.246- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.513 0.246- 79 1.68 26 2.36 19 2.36 64 2.38 54 2.38
53 0.228 0.388 0.329- 21 2.38 26 2.38
54 0.197 0.482 0.204- 79 2.00 52 2.38 51 2.38
55 0.915 0.326 0.329- 21 2.38 58 2.38
56 0.884 0.420 0.204- 129 1.32 51 2.38 9 2.38
57 0.790 0.201 0.246- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.759 0.295 0.287- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.978 0.138 0.329- 28 2.38 62 2.38
60 0.665 0.076 0.329- 40 2.38 62 2.38
61 0.634 0.170 0.204- 13 2.38 57 2.38
62 0.822 0.107 0.287- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.759 0.795 0.204- 3 2.38 17 2.38
64 0.509 0.545 0.204- 132 1.69 52 2.38 5 2.38
65 0.455 0.785 0.320- 43 1.04 46 2.15
66 0.892 0.532 0.780- 105 0.67
67 0.738 0.501 0.290- 10 0.59 149 1.69 33 1.92
68 0.546 0.578 0.716-
69 0.319 0.853 0.687- 109 2.25
70 0.713 0.220 0.791-
71 0.680 0.839 0.699- 117 1.65
72 0.181 0.279 0.902-
73 0.286 0.416 0.506- 208 1.16
74 0.818 0.379 0.666-
75 0.403 0.249 0.402- 87 0.47
76 0.294 0.215 0.709- 116 1.33 127 1.40 83 1.63
77 0.794 0.786 0.116-
78 0.419 0.125 0.640-
79 0.271 0.436 0.248- 52 1.68 26 1.98 54 2.00
80 0.074 0.031 0.961-
81 0.044 0.282 0.873- 216 1.12
82 0.815 0.444 0.946- 137 1.09
83 0.238 0.280 0.726- 127 1.63 76 1.63
84 0.770 0.860 0.948- 145 1.61
85 0.928 0.411 0.062- 94 1.09
86 0.939 0.025 0.526-
87 0.410 0.259 0.389- 75 0.47
88 0.347 0.769 0.841-
89 0.829 0.620 0.443- 222 0.85
90 0.162 0.113 0.557-
91 0.309 0.790 0.606-
92 0.207 0.961 0.226- 29 1.62 4 2.07
93 0.660 0.388 0.835- 119 2.17
94 0.870 0.397 0.086- 85 1.09
95 0.905 0.825 0.730-
96 0.854 0.235 0.820- 99 1.49
97 0.059 0.791 0.915- 152 1.14
98 0.155 0.948 0.427-
99 0.928 0.202 0.847- 96 1.49
100 0.134 0.629 0.822- 165 0.26 102 0.38
101 0.120 0.031 0.172- 23 1.78
102 0.159 0.639 0.827- 165 0.32 100 0.38
103 0.914 0.860 0.466-
104 0.915 0.973 0.310- 24 1.29 2 1.79 111 2.20 15 2.43 41 2.71
105 0.894 0.500 0.788- 66 0.67 151 1.71
106 0.119 0.138 0.631-
107 0.950 0.623 0.531- 190 1.31 115 2.81
108 0.013 0.258 0.695-
109 0.446 0.886 0.640- 69 2.25
110 0.881 0.049 0.700-
111 0.029 0.898 0.313- 2 1.15 24 2.10 104 2.20 4 2.59
112 0.569 0.701 0.381- 47 2.29
113 0.526 0.273 0.954- 170 0.79 174 1.56
114 0.839 0.594 0.187- 8 0.67 6 2.65
115 0.024 0.689 0.458- 147 1.61 107 2.81
116 0.373 0.180 0.720- 76 1.33 127 1.98
117 0.720 0.782 0.667- 207 1.42 71 1.65
118 0.488 0.936 0.511-
119 0.721 0.471 0.878- 93 2.17
120 0.832 0.948 0.822- 188 1.55 146 2.29
121 0.999 0.787 0.163- 31 2.03
122 0.076 0.857 0.827- 124 1.81
123 0.512 0.431 0.671- 139 2.31 125 2.73
124 0.966 0.793 0.807- 163 1.65 122 1.81
125 0.512 0.437 0.588- 209 1.79 123 2.73
126 0.797 0.146 0.938-
127 0.242 0.204 0.747- 76 1.40 83 1.63 116 1.98
128 0.460 0.583 0.477- 140 1.50
129 0.959 0.426 0.175- 56 1.32
130 0.531 0.609 0.797-
131 0.214 0.026 0.545-
132 0.526 0.587 0.249- 64 1.69 5 1.79
133 0.738 0.571 0.698-
134 0.175 0.845 0.380- 30 2.36
135 0.082 0.713 0.117-
136 0.508 0.368 0.275- 35 1.62 26 2.02
137 0.772 0.391 0.944- 82 1.09
138 0.099 0.220 0.089-
139 0.635 0.476 0.721- 123 2.31
140 0.558 0.638 0.475- 128 1.50
141 0.363 0.707 0.237- 44 0.94 175 1.01 48 1.54
142 0.256 0.105 0.281- 12 1.65 28 2.13
143 0.178 0.581 0.285- 49 1.47 19 1.78 18 2.12
144 0.436 0.113 0.529-
145 0.797 0.784 0.961- 84 1.61
146 0.751 0.924 0.885- 120 2.29
147 0.105 0.633 0.462- 115 1.61
148 0.708 0.167 0.710-
149 0.666 0.420 0.289- 10 1.22 67 1.69 9 1.77 34 2.20
150 0.719 0.390 0.369-
151 0.861 0.470 0.836- 105 1.71
152 0.094 0.783 0.947- 97 1.14
153 0.523 0.629 0.070-
154 0.441 0.418 0.123-
155 0.418 0.833 0.153-
156 0.839 0.688 0.636-
157 0.801 0.042 0.335-
158 0.232 0.144 0.818-
159 0.040 0.960 0.884-
160 0.370 0.091 0.278-
161 0.917 0.467 0.580-
162 0.794 0.966 0.532-
163 0.922 0.865 0.823- 124 1.65
164 0.143 0.952 0.771-
165 0.141 0.626 0.829- 100 0.26 102 0.32
166 0.223 0.313 0.975-
167 0.730 0.542 0.536-
168 0.268 0.718 0.117-
169 0.271 0.979 0.380-
170 0.543 0.310 0.945- 113 0.79
171 0.822 0.814 0.579-
172 0.720 0.771 0.610-
173 0.477 0.594 0.617-
174 0.584 0.345 0.939- 113 1.56
175 0.402 0.718 0.264- 141 1.01 44 1.50
176 0.593 0.479 0.322- 34 0.82 10 1.71
177 0.074 0.052 0.518-
178 0.708 0.526 0.395-
179 0.081 0.885 0.223- 31 0.83
180 0.373 0.039 0.539-
181 0.071 0.913 0.138-
182 0.232 0.920 0.109-
183 0.515 0.776 0.973-
184 0.348 0.516 0.565-
185 0.876 0.805 0.599-
186 0.761 0.615 0.504-
187 0.041 0.597 0.037-
188 0.812 0.983 0.864- 120 1.55
189 0.565 0.300 0.064-
190 0.879 0.616 0.501- 107 1.31
191 0.603 0.363 0.056-
192 0.643 0.036 0.624-
193 0.894 0.652 0.794-
194 0.629 0.688 0.782-
195 0.718 0.786 0.496-
196 0.385 0.560 0.036-
197 0.827 0.773 0.077-
198 0.822 0.863 0.990-
199 0.400 0.899 0.831-
200 0.363 0.064 0.357- 1 1.33
201 0.316 0.728 0.290- 44 1.54 45 1.58
202 0.327 0.894 0.407-
203 0.180 0.275 0.636-
204 0.457 0.172 0.409-
205 0.243 0.321 0.650-
206 0.253 0.897 0.434-
207 0.804 0.746 0.654- 117 1.42
208 0.352 0.410 0.482- 73 1.16
209 0.545 0.373 0.553- 125 1.79
210 0.966 0.573 0.109-
211 0.418 0.932 0.007-
212 0.887 0.480 0.292- 33 1.48
213 0.195 0.193 0.874-
214 0.979 0.359 0.710-
215 0.892 0.560 0.859-
216 0.989 0.287 0.899- 81 1.12
217 0.467 0.238 0.223-
218 0.632 0.976 0.619-
219 0.509 0.680 0.968-
220 0.818 0.658 0.047-
221 0.582 0.823 0.533-
222 0.814 0.637 0.420- 89 0.85
223 0.375 0.549 0.117-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.352822940 0.013421420 0.329254510
0.040322940 0.950921420 0.329254510
0.915322940 0.825921420 0.245707590
0.196572940 0.982171420 0.287481050
0.665322940 0.575921420 0.245707590
0.977822940 0.638421420 0.245707590
0.946572940 0.732171420 0.287481050
0.821572940 0.607171420 0.203934130
0.727822940 0.388421420 0.245707590
0.696572940 0.482171420 0.287481050
0.290322940 0.200921420 0.329254510
0.165322940 0.075921420 0.245707590
0.477822940 0.138421420 0.245707590
0.321572940 0.107171420 0.203934130
0.852822940 0.013421420 0.245707590
0.384072940 0.919671420 0.203934130
0.602822940 0.763421420 0.245707590
0.009072940 0.544671420 0.287481050
0.321572940 0.607171420 0.287481050
0.102822940 0.263421420 0.245707590
0.071572940 0.357171420 0.287481050
0.946572940 0.232171420 0.203934130
0.009072940 0.044671420 0.203934130
0.884072940 0.919671420 0.287481050
0.634072940 0.669671420 0.287481050
0.384072940 0.419671420 0.287481050
0.259072940 0.294671420 0.203934130
0.134072940 0.169671420 0.287481050
0.227822940 0.888421420 0.245707590
0.102822940 0.763421420 0.329254510
0.071572940 0.857171420 0.203934130
0.790322940 0.700921420 0.329254510
0.852822940 0.513421420 0.329254510
0.540322940 0.450921420 0.329254510
0.415322940 0.325921420 0.245707590
0.602822940 0.263421420 0.329254510
0.571572940 0.357171420 0.203934130
0.446572940 0.232171420 0.287481050
0.540322940 0.950921420 0.245707590
0.509072940 0.044671420 0.287481050
0.727822940 0.888421420 0.329254510
0.696572940 0.982171420 0.203934130
0.415322940 0.825921420 0.329254510
0.290322940 0.700921420 0.245707590
0.259072940 0.794671420 0.287481050
0.571572940 0.857171420 0.287481050
0.477822940 0.638421420 0.329254510
0.446572940 0.732171420 0.203934130
0.165322940 0.575921420 0.329254510
0.134072940 0.669671420 0.203934130
0.040322940 0.450921420 0.245707590
0.352822940 0.513421420 0.245707590
0.227822940 0.388421420 0.329254510
0.196572940 0.482171420 0.203934130
0.915322940 0.325921420 0.329254510
0.884072940 0.419671420 0.203934130
0.790322940 0.200921420 0.245707590
0.759072940 0.294671420 0.287481050
0.977822940 0.138421420 0.329254510
0.665322940 0.075921420 0.329254510
0.634072940 0.169671420 0.203934130
0.821572940 0.107171420 0.287481050
0.759072940 0.794671420 0.203934130
0.509072940 0.544671420 0.203934130
0.454599730 0.784953980 0.320375870
0.892009220 0.531868430 0.780126470
0.737901480 0.500885480 0.289703150
0.546105510 0.577914560 0.715979340
0.319057930 0.853403900 0.687184710
0.713055940 0.219596930 0.791410260
0.680449800 0.838752260 0.699012360
0.180606560 0.278756610 0.901763640
0.285514940 0.416332420 0.505735210
0.817701550 0.378949210 0.665686540
0.403143410 0.249300160 0.401848100
0.293513340 0.214623540 0.708731620
0.793546910 0.785834940 0.115601810
0.418766190 0.125206950 0.639683880
0.271018980 0.436022330 0.247729780
0.073980560 0.031289560 0.960559080
0.044160910 0.281632580 0.872854530
0.815280200 0.443670710 0.945846460
0.238238780 0.279819040 0.725758210
0.770338530 0.859993870 0.948331470
0.927757830 0.410700870 0.061540730
0.938678660 0.024782280 0.526240660
0.409961280 0.259003280 0.388798150
0.346722100 0.769457760 0.840585480
0.828612690 0.619594680 0.442830910
0.162282650 0.113253180 0.557020960
0.309298750 0.789689650 0.605872400
0.206624090 0.961178440 0.225628040
0.660446250 0.388331390 0.835375740
0.869724750 0.396655660 0.086262590
0.904829260 0.825209890 0.729901840
0.853826930 0.234940790 0.819848700
0.058745530 0.790824700 0.915125720
0.154570410 0.947594940 0.426868870
0.927671650 0.201981560 0.846634480
0.133522800 0.629222200 0.821952740
0.120136390 0.031178260 0.172309280
0.158561630 0.639499260 0.826616090
0.913540520 0.860406140 0.465909820
0.915003030 0.973027120 0.310494710
0.893993080 0.500468760 0.788153720
0.119388410 0.137912830 0.631473850
0.949647130 0.622810610 0.531121980
0.013325330 0.257928810 0.695433070
0.446497050 0.885726210 0.639511520
0.880589770 0.049413090 0.700029480
0.028748890 0.897511580 0.313202900
0.569312840 0.701260760 0.381086940
0.525811640 0.272850590 0.953844890
0.838540910 0.593854940 0.186535380
0.023870960 0.688720920 0.457844910
0.372680270 0.180120290 0.719696700
0.719809700 0.781879840 0.667162150
0.487950830 0.936207200 0.511236320
0.721286280 0.471145780 0.877823710
0.831705510 0.948208860 0.822336110
0.998637890 0.786763110 0.163096130
0.075651120 0.856766730 0.826508030
0.512097430 0.431104760 0.671456680
0.965907430 0.793402460 0.807319570
0.511695700 0.436756760 0.588190120
0.797439710 0.146039810 0.937847290
0.241503980 0.204051250 0.746717680
0.460373560 0.582586290 0.477039960
0.958964140 0.425763730 0.175047860
0.530749920 0.608521790 0.796734000
0.213605270 0.026408470 0.545118990
0.525828180 0.586572430 0.249163490
0.737826250 0.571016280 0.697721030
0.174894400 0.844820440 0.379531800
0.082384980 0.712909140 0.116575720
0.507707550 0.367594910 0.274942880
0.772105070 0.390607730 0.944184450
0.099122550 0.220317100 0.089109490
0.634750510 0.476213650 0.721147250
0.557709850 0.638404270 0.475343680
0.363118590 0.706740720 0.237380000
0.255820300 0.104593860 0.281120890
0.178391970 0.581387140 0.284782840
0.435958090 0.112687330 0.529009620
0.797147900 0.784303690 0.960933460
0.750715730 0.923537670 0.884520040
0.105386600 0.632500760 0.462291720
0.707727170 0.167151910 0.709972090
0.666030390 0.419552600 0.289311250
0.719429010 0.389674520 0.368959930
0.860596920 0.469830470 0.836321000
0.093600670 0.782969880 0.946819060
0.523223730 0.629205200 0.070209390
0.441041240 0.417767640 0.123044150
0.418049370 0.832676620 0.153091580
0.839083120 0.688057510 0.636064990
0.800859420 0.042413080 0.334701220
0.232491440 0.144175780 0.817926890
0.039900520 0.959975900 0.883777930
0.370266020 0.090600980 0.278120720
0.916786450 0.466868030 0.580077390
0.794036830 0.966152800 0.532306350
0.922060290 0.864850690 0.822737020
0.143313520 0.951858860 0.770860600
0.140923040 0.626377120 0.829152570
0.223356680 0.313194420 0.975128480
0.729727210 0.542478040 0.535537630
0.267845760 0.717552420 0.116862120
0.270550980 0.979027090 0.380125720
0.543184940 0.310302330 0.944657500
0.821980720 0.814320470 0.579209870
0.720103200 0.770588050 0.610130950
0.476788140 0.594324810 0.617284740
0.583570620 0.345098490 0.938867040
0.401754220 0.717601100 0.264208590
0.593116110 0.478641180 0.321899440
0.073887180 0.052050040 0.517631880
0.708072390 0.526011240 0.395173270
0.080739080 0.884710970 0.223419880
0.373463110 0.038619500 0.539116710
0.071345080 0.912774900 0.138483590
0.232383640 0.919945440 0.109473470
0.515492080 0.776115980 0.973144020
0.348368890 0.516224440 0.565203570
0.876081110 0.805366720 0.598700940
0.760970810 0.614527250 0.503941620
0.040588050 0.596892730 0.037344270
0.812102140 0.982522220 0.863980330
0.565453370 0.299651980 0.064463870
0.879198770 0.616426370 0.500947800
0.602606830 0.362959870 0.055626720
0.642792930 0.035624550 0.623659790
0.894125670 0.652421150 0.794012980
0.629356960 0.688391750 0.781692520
0.718209230 0.786226650 0.495733170
0.384601820 0.560220280 0.035897170
0.827109510 0.773362560 0.076704890
0.822116780 0.862923000 0.990021500
0.399619350 0.899320130 0.830650650
0.362999370 0.063805890 0.356888170
0.315824010 0.727573220 0.289573510
0.326989350 0.894436690 0.406955170
0.179851080 0.275420280 0.635996520
0.457206780 0.171753130 0.409467370
0.243234900 0.320918150 0.649937100
0.253486370 0.896548200 0.433663170
0.804233560 0.745685100 0.654475570
0.351734590 0.410212940 0.481813490
0.545342420 0.373380950 0.552988250
0.966381820 0.573408290 0.108722260
0.418339090 0.932482590 0.006614220
0.887259410 0.480028940 0.291763500
0.195416110 0.192924890 0.874143760
0.978760990 0.359348740 0.709813040
0.891745280 0.560224030 0.859040300
0.988536680 0.287333470 0.898974400
0.466590580 0.238040560 0.222505700
0.632411980 0.976163470 0.618907470
0.508593880 0.680123270 0.968492840
0.817616630 0.658368880 0.046627800
0.582471870 0.822856730 0.532863970
0.813872090 0.637157070 0.420124720
0.374621610 0.549367650 0.117347560
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 652
number of dos NEDOS = 301 number of ions NIONS = 223
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 24 74
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.355E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1080.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 35.20 237.51
Fermi-wavevector in a.u.,A,eV,Ry = 0.845184 1.597167 9.719138 0.714336
Thomas-Fermi vector in A = 1.960332
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 112
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35282294 0.01342142 0.32925451
0.04032294 0.95092142 0.32925451
0.91532294 0.82592142 0.24570759
0.19657294 0.98217142 0.28748105
0.66532294 0.57592142 0.24570759
0.97782294 0.63842142 0.24570759
0.94657294 0.73217142 0.28748105
0.82157294 0.60717142 0.20393413
0.72782294 0.38842142 0.24570759
0.69657294 0.48217142 0.28748105
0.29032294 0.20092142 0.32925451
0.16532294 0.07592142 0.24570759
0.47782294 0.13842142 0.24570759
0.32157294 0.10717142 0.20393413
0.85282294 0.01342142 0.24570759
0.38407294 0.91967142 0.20393413
0.60282294 0.76342142 0.24570759
0.00907294 0.54467142 0.28748105
0.32157294 0.60717142 0.28748105
0.10282294 0.26342142 0.24570759
0.07157294 0.35717142 0.28748105
0.94657294 0.23217142 0.20393413
0.00907294 0.04467142 0.20393413
0.88407294 0.91967142 0.28748105
0.63407294 0.66967142 0.28748105
0.38407294 0.41967142 0.28748105
0.25907294 0.29467142 0.20393413
0.13407294 0.16967142 0.28748105
0.22782294 0.88842142 0.24570759
0.10282294 0.76342142 0.32925451
0.07157294 0.85717142 0.20393413
0.79032294 0.70092142 0.32925451
0.85282294 0.51342142 0.32925451
0.54032294 0.45092142 0.32925451
0.41532294 0.32592142 0.24570759
0.60282294 0.26342142 0.32925451
0.57157294 0.35717142 0.20393413
0.44657294 0.23217142 0.28748105
0.54032294 0.95092142 0.24570759
0.50907294 0.04467142 0.28748105
0.72782294 0.88842142 0.32925451
0.69657294 0.98217142 0.20393413
0.41532294 0.82592142 0.32925451
0.29032294 0.70092142 0.24570759
0.25907294 0.79467142 0.28748105
0.57157294 0.85717142 0.28748105
0.47782294 0.63842142 0.32925451
0.44657294 0.73217142 0.20393413
0.16532294 0.57592142 0.32925451
0.13407294 0.66967142 0.20393413
0.04032294 0.45092142 0.24570759
0.35282294 0.51342142 0.24570759
0.22782294 0.38842142 0.32925451
0.19657294 0.48217142 0.20393413
0.91532294 0.32592142 0.32925451
0.88407294 0.41967142 0.20393413
0.79032294 0.20092142 0.24570759
0.75907294 0.29467142 0.28748105
0.97782294 0.13842142 0.32925451
0.66532294 0.07592142 0.32925451
0.63407294 0.16967142 0.20393413
0.82157294 0.10717142 0.28748105
0.75907294 0.79467142 0.20393413
0.50907294 0.54467142 0.20393413
0.45459973 0.78495398 0.32037587
0.89200922 0.53186843 0.78012647
0.73790148 0.50088548 0.28970315
0.54610551 0.57791456 0.71597934
0.31905793 0.85340390 0.68718471
0.71305594 0.21959693 0.79141026
0.68044980 0.83875226 0.69901236
0.18060656 0.27875661 0.90176364
0.28551494 0.41633242 0.50573521
0.81770155 0.37894921 0.66568654
0.40314341 0.24930016 0.40184810
0.29351334 0.21462354 0.70873162
0.79354691 0.78583494 0.11560181
0.41876619 0.12520695 0.63968388
0.27101898 0.43602233 0.24772978
0.07398056 0.03128956 0.96055908
0.04416091 0.28163258 0.87285453
0.81528020 0.44367071 0.94584646
0.23823878 0.27981904 0.72575821
0.77033853 0.85999387 0.94833147
0.92775783 0.41070087 0.06154073
0.93867866 0.02478228 0.52624066
0.40996128 0.25900328 0.38879815
0.34672210 0.76945776 0.84058548
0.82861269 0.61959468 0.44283091
0.16228265 0.11325318 0.55702096
0.30929875 0.78968965 0.60587240
0.20662409 0.96117844 0.22562804
0.66044625 0.38833139 0.83537574
0.86972475 0.39665566 0.08626259
0.90482926 0.82520989 0.72990184
0.85382693 0.23494079 0.81984870
0.05874553 0.79082470 0.91512572
0.15457041 0.94759494 0.42686887
0.92767165 0.20198156 0.84663448
0.13352280 0.62922220 0.82195274
0.12013639 0.03117826 0.17230928
0.15856163 0.63949926 0.82661609
0.91354052 0.86040614 0.46590982
0.91500303 0.97302712 0.31049471
0.89399308 0.50046876 0.78815372
0.11938841 0.13791283 0.63147385
0.94964713 0.62281061 0.53112198
0.01332533 0.25792881 0.69543307
0.44649705 0.88572621 0.63951152
0.88058977 0.04941309 0.70002948
0.02874889 0.89751158 0.31320290
0.56931284 0.70126076 0.38108694
0.52581164 0.27285059 0.95384489
0.83854091 0.59385494 0.18653538
0.02387096 0.68872092 0.45784491
0.37268027 0.18012029 0.71969670
0.71980970 0.78187984 0.66716215
0.48795083 0.93620720 0.51123632
0.72128628 0.47114578 0.87782371
0.83170551 0.94820886 0.82233611
0.99863789 0.78676311 0.16309613
0.07565112 0.85676673 0.82650803
0.51209743 0.43110476 0.67145668
0.96590743 0.79340246 0.80731957
0.51169570 0.43675676 0.58819012
0.79743971 0.14603981 0.93784729
0.24150398 0.20405125 0.74671768
0.46037356 0.58258629 0.47703996
0.95896414 0.42576373 0.17504786
0.53074992 0.60852179 0.79673400
0.21360527 0.02640847 0.54511899
0.52582818 0.58657243 0.24916349
0.73782625 0.57101628 0.69772103
0.17489440 0.84482044 0.37953180
0.08238498 0.71290914 0.11657572
0.50770755 0.36759491 0.27494288
0.77210507 0.39060773 0.94418445
0.09912255 0.22031710 0.08910949
0.63475051 0.47621365 0.72114725
0.55770985 0.63840427 0.47534368
0.36311859 0.70674072 0.23738000
0.25582030 0.10459386 0.28112089
0.17839197 0.58138714 0.28478284
0.43595809 0.11268733 0.52900962
0.79714790 0.78430369 0.96093346
0.75071573 0.92353767 0.88452004
0.10538660 0.63250076 0.46229172
0.70772717 0.16715191 0.70997209
0.66603039 0.41955260 0.28931125
0.71942901 0.38967452 0.36895993
0.86059692 0.46983047 0.83632100
0.09360067 0.78296988 0.94681906
0.52322373 0.62920520 0.07020939
0.44104124 0.41776764 0.12304415
0.41804937 0.83267662 0.15309158
0.83908312 0.68805751 0.63606499
0.80085942 0.04241308 0.33470122
0.23249144 0.14417578 0.81792689
0.03990052 0.95997590 0.88377793
0.37026602 0.09060098 0.27812072
0.91678645 0.46686803 0.58007739
0.79403683 0.96615280 0.53230635
0.92206029 0.86485069 0.82273702
0.14331352 0.95185886 0.77086060
0.14092304 0.62637712 0.82915257
0.22335668 0.31319442 0.97512848
0.72972721 0.54247804 0.53553763
0.26784576 0.71755242 0.11686212
0.27055098 0.97902709 0.38012572
0.54318494 0.31030233 0.94465750
0.82198072 0.81432047 0.57920987
0.72010320 0.77058805 0.61013095
0.47678814 0.59432481 0.61728474
0.58357062 0.34509849 0.93886704
0.40175422 0.71760110 0.26420859
0.59311611 0.47864118 0.32189944
0.07388718 0.05205004 0.51763188
0.70807239 0.52601124 0.39517327
0.08073908 0.88471097 0.22341988
0.37346311 0.03861950 0.53911671
0.07134508 0.91277490 0.13848359
0.23238364 0.91994544 0.10947347
0.51549208 0.77611598 0.97314402
0.34836889 0.51622444 0.56520357
0.87608111 0.80536672 0.59870094
0.76097081 0.61452725 0.50394162
0.04058805 0.59689273 0.03734427
0.81210214 0.98252222 0.86398033
0.56545337 0.29965198 0.06446387
0.87919877 0.61642637 0.50094780
0.60260683 0.36295987 0.05562672
0.64279293 0.03562455 0.62365979
0.89412567 0.65242115 0.79401298
0.62935696 0.68839175 0.78169252
0.71820923 0.78622665 0.49573317
0.38460182 0.56022028 0.03589717
0.82710951 0.77336256 0.07670489
0.82211678 0.86292300 0.99002150
0.39961935 0.89932013 0.83065065
0.36299937 0.06380589 0.35688817
0.31582401 0.72757322 0.28957351
0.32698935 0.89443669 0.40695517
0.17985108 0.27542028 0.63599652
0.45720678 0.17175313 0.40946737
0.24323490 0.32091815 0.64993710
0.25348637 0.89654820 0.43366317
0.80423356 0.74568510 0.65447557
0.35173459 0.41021294 0.48181349
0.54534242 0.37338095 0.55298825
0.96638182 0.57340829 0.10872226
0.41833909 0.93248259 0.00661422
0.88725941 0.48002894 0.29176350
0.19541611 0.19292489 0.87414376
0.97876099 0.35934874 0.70981304
0.89174528 0.56022403 0.85904030
0.98853668 0.28733347 0.89897440
0.46659058 0.23804056 0.22250570
0.63241198 0.97616347 0.61890747
0.50859388 0.68012327 0.96849284
0.81761663 0.65836888 0.04662780
0.58247187 0.82285673 0.53286397
0.81387209 0.63715707 0.42012472
0.37462161 0.54936765 0.11734756
position of ions in cartesian coordinates (Angst):
4.35927610 0.25808993 10.77551235
-2.39633435 18.28593736 10.77551235
8.89724704 15.88222437 8.04127230
-0.54295470 18.88686561 9.40839232
6.54160983 11.07479839 8.04127230
10.24836913 12.27665488 8.04127230
9.57280809 14.07943963 9.40839232
8.39498948 11.67572664 6.67415227
7.89273192 7.46922890 8.04127230
7.21717088 9.27201365 9.40839232
3.00815401 3.86365942 10.77551235
1.83033541 1.45994643 8.04127230
5.53709471 2.66180292 8.04127230
3.68371506 2.06087468 6.67415227
10.59497610 0.25808993 8.04127230
1.98598600 17.68500911 6.67415227
5.19048774 14.68036787 8.04127230
-1.54746982 10.47387014 9.40839232
2.15928948 11.67572664 9.40839232
0.47921331 5.06551591 8.04127230
-0.19634773 6.86830066 9.40839232
11.09723366 4.46458767 6.67415227
-0.02304425 0.85901818 6.67415227
8.22168600 17.68500911 9.40839232
5.86604878 12.87758313 9.40839232
3.51041157 8.07015715 9.40839232
2.33259297 5.66644416 6.67415227
1.15477436 3.26273117 9.40839232
0.13260635 17.08408086 8.04127230
-1.04521226 14.68036787 10.77551235
-1.72077331 16.48315262 6.67415227
7.71942844 13.47851138 10.77551235
9.07055053 9.87294189 10.77551235
5.36379122 8.67108540 10.77551235
4.18597262 6.26737241 8.04127230
6.71491331 5.06551591 10.77551235
6.03935227 6.86830066 6.67415227
4.86153366 4.46458767 9.40839232
3.83936565 18.28593736 8.04127230
6.21265575 0.85901818 9.40839232
6.36830635 17.08408086 10.77551235
5.69274530 18.88686561 6.67415227
2.66154704 15.88222437 10.77551235
1.48372844 13.47851138 8.04127230
0.80816739 15.28129612 9.40839232
4.51492669 16.48315262 9.40839232
4.01266913 12.27665488 10.77551235
3.33710809 14.07943963 6.67415227
0.30590983 11.07479839 10.77551235
-0.36965122 12.87758313 6.67415227
-0.87190878 8.67108540 8.04127230
2.83485053 9.87294189 8.04127230
1.65703192 7.46922890 10.77551235
0.98147088 9.27201365 6.67415227
10.42167262 6.26737241 10.77551235
9.74611157 8.07015715 6.67415227
9.24385401 3.86365942 8.04127230
8.56829297 5.66644416 9.40839232
11.77279471 2.66180292 10.77551235
8.06603541 1.45994643 10.77551235
7.39047436 3.26273117 6.67415227
9.91941506 2.06087468 9.40839232
7.04386739 15.28129612 6.67415227
4.68823018 10.47387014 6.67415227
3.27628723 15.09443263 10.48494110
9.50301611 10.22767243 25.53119898
7.67553925 9.63187948 9.48111499
5.04872479 11.11312588 23.43185586
1.37719761 16.41070432 22.48949400
8.22328750 4.22278395 25.90048358
5.92893084 16.12895762 22.87657751
1.40252924 5.36040708 29.51201865
2.29143545 8.00594917 16.55119622
9.04252338 7.28708111 21.78592339
4.26768364 4.79396826 13.15128277
3.00616704 4.12714713 23.19465973
7.50074717 15.11137323 3.78330044
4.84086331 2.40769258 20.93493434
2.05061892 8.38458031 8.10745251
0.82724394 0.60168897 31.43621701
-0.30790744 5.41571113 28.56591020
8.81499953 8.53165639 30.95471710
2.11804452 5.38083729 23.75188894
6.98520664 16.53742749 31.03604402
10.31827318 7.89765613 2.01404347
11.63107956 0.47655591 17.22227808
4.32312866 4.98055639 12.72419706
1.97814782 14.79644490 27.50984100
8.44490835 11.91462225 14.49252719
1.67859975 2.17782512 18.22962496
1.44974223 15.18549816 19.82838603
-0.35359832 18.48317682 7.38412887
7.05272476 7.46749765 27.33934184
9.63734118 7.62757090 2.82311578
8.76854551 15.86854186 23.88749752
9.93211768 4.51784183 26.83118840
-1.67846779 15.20732483 29.94931944
-0.96136651 18.22197013 13.97013751
10.95355250 3.88404560 27.70780663
-0.25318858 12.09975661 26.90004732
1.40321110 0.59954871 5.63916581
0.02774746 12.29738143 27.05266478
8.76987899 16.54535532 15.24783068
8.44475393 18.71102342 10.16156037
9.62349054 9.62386608 25.79390679
1.06846493 2.65202289 20.66624469
9.94457237 11.97646363 17.38202904
-0.62020103 4.95989465 22.75943808
2.86799594 17.03225277 20.92929352
10.83153410 0.95019909 22.90986479
-2.37784031 17.25888195 10.25019131
4.96208848 13.48503679 12.47183229
5.72572645 5.24683606 31.21648172
8.64720379 11.41965467 6.10474338
-1.80210328 13.24389938 14.98389037
4.09868477 3.46365985 23.55351390
6.59319944 15.03531782 21.83421568
3.23107358 18.00298726 16.73123104
7.55899636 9.05999385 28.72853656
7.48158442 18.23377563 26.91259387
10.05568897 15.12922166 5.33764705
-1.66867885 16.47537055 27.04912830
5.07219765 8.29001689 21.97476277
9.62725192 15.25689440 26.42114757
5.04995540 8.39870318 19.24969806
9.49993596 2.80830231 30.69292826
2.38977085 3.92384512 24.43782951
3.96528394 11.20296186 15.61208677
10.66153514 8.18731047 5.72879131
4.76390219 11.70169385 26.07471362
2.58344127 0.50782706 17.84010919
4.76944154 11.27961416 8.15437354
7.46078265 10.98047400 22.83431615
-0.39455375 16.24564693 12.42093722
-1.14609781 13.70903168 3.81517359
5.21108177 7.06874128 8.99805563
8.43832634 7.51127100 30.90032450
0.56448293 4.23663260 2.91628628
6.46432298 9.15744749 23.60098605
5.00902303 12.27632509 15.55657262
2.37384993 13.59041479 7.76873526
2.87154618 2.01130896 9.20024337
0.45223476 11.17990257 9.32008800
5.09344083 2.16694399 17.31289783
7.55032511 15.08192774 31.44846935
6.54674727 17.75935595 28.94768735
-0.61408223 12.16280234 15.12942112
8.31672733 3.21428174 23.23525659
7.02717798 8.06787228 9.46828928
7.78422735 7.49332564 12.07495163
9.30040526 9.03470083 27.37027737
-1.21982722 15.05627897 30.98654738
4.60697943 12.09942970 2.29774271
4.22669037 8.03354802 4.02686590
2.67495384 16.01212486 5.01022814
8.36675629 13.23114220 20.81649893
9.85852700 0.81559097 10.95376683
2.45992325 2.77245756 26.76829333
-2.42920828 18.46005233 28.92340032
4.34150674 1.74223002 9.10205680
10.01019940 8.97773399 18.98419274
6.95709485 18.57883229 17.42078992
8.86258168 16.63082270 26.92571445
-1.11475575 18.30396405 25.22795486
-0.15222300 12.04504656 27.13567616
1.83068733 6.02263597 31.91302976
7.44678513 10.43169209 17.52654002
1.15270109 13.79832058 3.82454660
0.38924162 18.82640107 12.44037444
5.82821105 5.96702193 30.91580600
7.76850845 15.65914153 18.95580142
6.63128679 14.81818005 19.96775560
4.13420773 11.42869013 20.20187769
6.22578870 6.63614179 30.72630162
2.82257864 13.79925669 8.64675452
5.93768254 9.20412818 10.53480297
0.76278375 1.00090686 16.94053854
7.22692403 10.11504040 12.93283561
-1.69042270 17.01273001 7.31186241
4.53986272 0.74264155 17.64367257
-1.89314177 17.55239107 4.53215245
0.09337262 17.69027843 3.58273825
4.06264583 14.92448050 31.84808434
2.77075630 9.92684314 18.49741724
8.47051470 15.48696357 19.59368566
7.61676925 11.81717707 16.49249740
-1.31364728 11.47807047 1.22216592
7.13248663 18.89361139 28.27548426
6.13840087 5.76221885 2.10970907
9.08544729 11.85369658 16.39451865
6.40874020 6.97961083 1.82049567
7.90791380 0.68504955 20.41051395
9.16186391 12.54586555 25.98566280
5.75015841 13.23756953 25.58245110
6.55998657 15.11890569 16.22385945
3.08849489 10.77287011 1.17480668
7.95734621 14.87153305 2.51032094
7.62202343 16.59375380 32.40043363
2.24191955 17.29365983 27.18470382
4.33257568 1.22696837 11.67987914
1.72050511 13.99101760 9.47687226
1.35101065 17.19975272 13.31842185
1.40327932 5.29625044 20.81425811
5.17835891 3.30276184 13.40063862
2.05504806 6.17116101 21.27049147
0.42788790 17.24035644 14.19249456
7.75643555 14.33930369 21.41902198
3.13594457 7.88827338 15.76831009
5.66280052 7.18000512 18.09764646
10.30389771 11.02647164 3.55815340
2.37427351 17.93136412 0.21646358
9.60183022 9.23081439 9.54854406
1.84891320 3.70988851 28.60810283
11.11091899 6.91016987 23.23005136
9.41327241 10.77294223 28.11381190
11.45239937 5.52533755 29.42073519
5.09328752 4.57744949 7.28194404
4.91088565 18.77133451 20.25498477
4.26928310 13.07856911 31.69586517
8.18955532 12.66023863 1.52598801
4.75547199 15.82329129 17.43903915
8.20752732 12.25234181 13.74942171
2.99711576 10.56417725 3.84043360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2095747. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30610. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1080.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1924
Maximum index for augmentation-charges 2379 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.1239236E+05 (-0.3791039E+05)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -272327.74464757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.83756618
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.00479842
eigenvalues EBANDS = -5584.41547507
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12392.36068517 eV
energy without entropy = 12392.35588675 energy(sigma->0) = 12392.35908570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.9599048E+04 (-0.9298073E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -272327.74464757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.83756618
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.00432933
eigenvalues EBANDS = -15183.45445120
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2793.31258130 eV
energy without entropy = 2793.31691063 energy(sigma->0) = 2793.31402441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.2178529E+04 (-0.2091345E+04)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -272327.74464757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.83756618
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.05510862
eigenvalues EBANDS = -17361.93267445
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.78357876 eV
energy without entropy = 614.83868738 energy(sigma->0) = 614.80194830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.3024421E+03 (-0.2821351E+03)
number of electron 1080.0000000 magnetization
augmentation part 1080.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -272327.74464757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.83756618
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.11244321
eigenvalues EBANDS = -17664.54232653
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.34147851 eV
energy without entropy = 312.22903529 energy(sigma->0) = 312.30399744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.2188156E+02 (-0.1992683E+02)
number of electron 1080.0002691 magnetization
augmentation part 325.6891153 magnetization
Broyden mixing:
rms(total) = 0.10329E+04 rms(broyden)= 0.10329E+04
rms(prec ) = 0.10329E+04
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -272327.74464757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.83756618
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.13863620
eigenvalues EBANDS = -17686.45007632
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.45992170 eV
energy without entropy = 290.32128550 energy(sigma->0) = 290.41370963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.6279588E+02 (-0.1655302E+03)
number of electron 1080.0002547 magnetization
augmentation part 305.4487177 magnetization
Broyden mixing:
rms(total) = 0.36542E+03 rms(broyden)= 0.36542E+03
rms(prec ) = 0.36553E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
1.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -273256.68430957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3232.22486901
PAW double counting = 141124719.58471718******************
entropy T*S EENTRO = -0.09875418
eigenvalues EBANDS = -16798.60795681
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.66403933 eV
energy without entropy = 227.76279351 energy(sigma->0) = 227.69695739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.7196946E+04 (-0.6487361E+04)
number of electron 1080.0002909 magnetization
augmentation part 349.7224375 magnetization
Broyden mixing:
rms(total) = 0.27916E+03 rms(broyden)= 0.27916E+03
rms(prec ) = 0.28263E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
1.4531 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -280773.93824330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3155.76094076
PAW double counting = 305601474.65401530******************
entropy T*S EENTRO = 0.06516195
eigenvalues EBANDS = -16194.38431559
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6969.28218741 eV
energy without entropy = -6969.34734936 energy(sigma->0) = -6969.30390806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4252
total energy-change (2. order) :-0.1339542E+05 (-0.4668959E+04)
number of electron 1080.0000700 magnetization
augmentation part 73.9500661 magnetization
Broyden mixing:
rms(total) = 0.33631E+03 rms(broyden)= 0.33631E+03
rms(prec ) = 0.34773E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
1.5013 0.4038 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -287110.34783012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.87581704
PAW double counting = 290292522.33458966******************
entropy T*S EENTRO = -0.11615590
eigenvalues EBANDS = -23173.99256146
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20364.70555617 eV
energy without entropy = -20364.58940027 energy(sigma->0) = -20364.66683753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) :-0.5344396E+05 (-0.3329493E+04)
number of electron 1080.0000289 magnetization
augmentation part 31.4166586 magnetization
Broyden mixing:
rms(total) = 0.32613E+03 rms(broyden)= 0.32613E+03
rms(prec ) = 0.34118E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
1.4850 1.1620 1.1620 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -314378.44220983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.66636070
PAW double counting = 312446786.52007943******************
entropy T*S EENTRO = 0.01973730
eigenvalues EBANDS = -42814.90715253
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73808.66498680 eV
energy without entropy = -73808.68472410 energy(sigma->0) = -73808.67156590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5212
total energy-change (2. order) :-0.1413423E+06 (-0.1979675E+04)
number of electron 1080.0000598 magnetization
augmentation part 60.7082661 magnetization
Broyden mixing:
rms(total) = 0.26230E+03 rms(broyden)= 0.26230E+03
rms(prec ) = 0.28131E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.5357 1.5349 1.0395 0.3065 0.5214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -392842.99947492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5074.95570947
PAW double counting = 376378943.91855162******************
entropy T*S EENTRO = -0.01949425
eigenvalues EBANDS = -81804.78076431
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215151.00695963 eV
energy without entropy = -215150.98746538 energy(sigma->0) = -215151.00046155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.9282218E+06 (-0.6812787E+06)
number of electron 1080.0000501 magnetization
augmentation part 53.5440633 magnetization
Broyden mixing:
rms(total) = 0.11933E+04 rms(broyden)= 0.11933E+04
rms(prec ) = 0.11981E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
2.5356 1.5349 1.0395 0.5211 0.3066 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -532974.70172155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7569.39936696
PAW double counting = 505259368.64202446******************
entropy T*S EENTRO = -0.01221463
eigenvalues EBANDS = -828761.66368231
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1143372.80083002 eV
energy without entropy = -1143372.78861539 energy(sigma->0) = -1143372.79675848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.1373565E+08 (-0.5780293E+07)
number of electron 1080.0000226 magnetization
augmentation part 166.6258045 magnetization
Broyden mixing:
rms(total) = 0.18446E+03 rms(broyden)= 0.18445E+03
rms(prec ) = 0.20222E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
2.2627 1.6212 1.0667 0.4915 0.3165 0.0879 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -532896.32860564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7570.26778808
PAW double counting = 505265702.00299358******************
entropy T*S EENTRO = 0.02942016
eigenvalues EBANDS = -14562024.70153058
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14879026.71724529 eV
energy without entropy =-14879026.74666545 energy(sigma->0) =-14879026.72705201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2852
total energy-change (2. order) : 0.1450400E+08 (-0.6940548E+05)
number of electron 1080.0000982 magnetization
augmentation part 53.2471188 magnetization
Broyden mixing:
rms(total) = 0.18398E+03 rms(broyden)= 0.18398E+03
rms(prec ) = 0.20928E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
2.3210 1.5075 1.0566 0.4687 0.3094 0.3608 0.3608 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -505283.87471307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7043.53392341
PAW double counting = 485758067.07967633******************
entropy T*S EENTRO = 0.02500088
eigenvalues EBANDS = -96286.46960647
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375026.92211605 eV
energy without entropy = -375026.94711694 energy(sigma->0) = -375026.93044968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) : 0.6002143E+05 (-0.5835914E+04)
number of electron 1080.0000636 magnetization
augmentation part 48.7509687 magnetization
Broyden mixing:
rms(total) = 0.17018E+03 rms(broyden)= 0.17018E+03
rms(prec ) = 0.19838E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
1.8650 1.8650 0.8885 0.8885 0.9380 0.4359 0.4359 0.2914 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -467969.12429941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6511.69813296
PAW double counting = 490727938.53463995******************
entropy T*S EENTRO = 0.00899507
eigenvalues EBANDS = -84267.19263529
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315005.48870928 eV
energy without entropy = -315005.49770435 energy(sigma->0) = -315005.49170764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) : 0.1444383E+06 (-0.1703975E+04)
number of electron 1080.0000669 magnetization
augmentation part 56.5955032 magnetization
Broyden mixing:
rms(total) = 0.14892E+03 rms(broyden)= 0.14892E+03
rms(prec ) = 0.17647E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
1.9088 1.9088 1.0383 1.0383 0.8870 0.4196 0.3014 0.4323 0.4323 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -390115.10093663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5430.55094369
PAW double counting = 467774970.00028872******************
entropy T*S EENTRO = -0.00741577
eigenvalues EBANDS = -36845.36826877
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170567.22196801 eV
energy without entropy = -170567.21455224 energy(sigma->0) = -170567.21949608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) : 0.4241494E+05 (-0.2716025E+04)
number of electron 1080.0000454 magnetization
augmentation part 56.4512304 magnetization
Broyden mixing:
rms(total) = 0.15665E+03 rms(broyden)= 0.15665E+03
rms(prec ) = 0.18073E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
2.0038 2.0038 1.1548 1.1548 0.8240 0.4143 0.4143 0.4576 0.3014 0.1623
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -367537.70514594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5199.10595245
PAW double counting = 459292553.91130537******************
entropy T*S EENTRO = 0.00037435
eigenvalues EBANDS = -21076.95375877
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128152.28050573 eV
energy without entropy = -128152.28088007 energy(sigma->0) = -128152.28063051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5016
total energy-change (2. order) : 0.2025235E+05 (-0.3725793E+04)
number of electron 1080.0000658 magnetization
augmentation part 64.2237713 magnetization
Broyden mixing:
rms(total) = 0.15499E+03 rms(broyden)= 0.15499E+03
rms(prec ) = 0.17652E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
1.9903 1.9903 1.1778 1.1778 0.8186 0.4111 0.4111 0.4409 0.3027 0.1586
0.0013 0.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -356512.63741787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5122.11213614
PAW double counting = 459192792.58653980******************
entropy T*S EENTRO = -0.00112180
eigenvalues EBANDS = -13634.44093394
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107899.92983342 eV
energy without entropy = -107899.92871162 energy(sigma->0) = -107899.92945949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.2596924E+04 (-0.2574750E+04)
number of electron 1080.0000599 magnetization
augmentation part 64.8169976 magnetization
Broyden mixing:
rms(total) = 0.15177E+03 rms(broyden)= 0.15177E+03
rms(prec ) = 0.17203E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
1.9943 1.9943 1.1817 1.1817 0.8168 0.4411 0.4128 0.4128 0.3028 0.1679
0.0424 0.0013 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -353369.78066452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5075.12181028
PAW double counting = 457229735.01239038******************
entropy T*S EENTRO = -0.00080450
eigenvalues EBANDS = -14735.17444479
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105303.00589569 eV
energy without entropy = -105303.00509118 energy(sigma->0) = -105303.00562752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.7119453E+04 (-0.1590360E+04)
number of electron 1080.0000688 magnetization
augmentation part 64.7655346 magnetization
Broyden mixing:
rms(total) = 0.14938E+03 rms(broyden)= 0.14938E+03
rms(prec ) = 0.16972E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.9978 1.9978 1.1693 1.1693 0.8175 0.4460 0.4139 0.4139 0.2996 0.2197
0.2197 0.1419 0.0586 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -356180.74108662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5092.92069014
PAW double counting = 454861370.17379177******************
entropy T*S EENTRO = 0.00317563
eigenvalues EBANDS = -18844.14956791
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112422.45860280 eV
energy without entropy = -112422.46177843 energy(sigma->0) = -112422.45966134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) :-0.6194881E+04 (-0.1027613E+04)
number of electron 1080.0000614 magnetization
augmentation part 59.6689054 magnetization
Broyden mixing:
rms(total) = 0.14680E+03 rms(broyden)= 0.14680E+03
rms(prec ) = 0.16716E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.9573 1.9573 1.1898 1.1898 0.8475 0.4466 0.4466 0.4330 0.2843 0.3006
0.3032 0.3032 0.2139 0.0591 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -359043.92484216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5133.57662706
PAW double counting = 459086358.60363042******************
entropy T*S EENTRO = 0.01359866
eigenvalues EBANDS = -21513.43805508
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118617.33994575 eV
energy without entropy = -118617.35354440 energy(sigma->0) = -118617.34447863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.1178625E+04 (-0.2922644E+04)
number of electron 1080.0000698 magnetization
augmentation part 59.8057616 magnetization
Broyden mixing:
rms(total) = 0.37898E+03 rms(broyden)= 0.37898E+03
rms(prec ) = 0.38663E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
1.9737 1.9737 1.2259 1.2259 0.8428 0.4043 0.4043 0.3767 0.3767 0.2895
0.2967 0.2967 0.2452 0.0588 0.0410 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -355629.24570513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5086.10611104
PAW double counting = 460251005.56743675******************
entropy T*S EENTRO = -0.00662887
eigenvalues EBANDS = -24277.46321816
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117438.71479334 eV
energy without entropy = -117438.70816446 energy(sigma->0) = -117438.71258371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5160
total energy-change (2. order) : 0.6488118E+04 (-0.2722226E+04)
number of electron 1080.0000713 magnetization
augmentation part 64.0700907 magnetization
Broyden mixing:
rms(total) = 0.20123E+03 rms(broyden)= 0.20123E+03
rms(prec ) = 0.21437E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5932
1.9484 1.9484 1.2147 1.2147 0.8332 0.4617 0.4617 0.4362 0.4362 0.2942
0.2374 0.2011 0.2011 0.0750 0.0594 0.0600 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -353663.70394373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5078.01509665
PAW double counting = 461006608.76459324******************
entropy T*S EENTRO = -0.03973433
eigenvalues EBANDS = -20076.66153969
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110950.59710712 eV
energy without entropy = -110950.55737279 energy(sigma->0) = -110950.58386235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5200
total energy-change (2. order) :-0.1010194E+03 (-0.8917617E+03)
number of electron 1080.0000638 magnetization
augmentation part 60.4475665 magnetization
Broyden mixing:
rms(total) = 0.19623E+03 rms(broyden)= 0.19623E+03
rms(prec ) = 0.20906E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.0132 2.0132 1.1331 1.1331 0.4691 0.7187 0.5329 0.5329 0.4726 0.4726
0.2962 0.2504 0.2504 0.1746 0.1030 0.1030 0.0588 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -352936.12654876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5059.28870325
PAW double counting = 452753621.21477473******************
entropy T*S EENTRO = -0.02043224
eigenvalues EBANDS = -21102.52174354
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111051.61647863 eV
energy without entropy = -111051.59604639 energy(sigma->0) = -111051.60966789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.2273681E+05 (-0.5136741E+03)
number of electron 1080.0000567 magnetization
augmentation part 59.1522610 magnetization
Broyden mixing:
rms(total) = 0.20702E+03 rms(broyden)= 0.20702E+03
rms(prec ) = 0.22081E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
1.9723 1.9723 1.1112 1.1112 0.7282 0.5350 0.5350 0.4480 0.4480 0.4117
0.4117 0.2963 0.1742 0.1573 0.1573 0.1549 0.1549 0.0588 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -366855.22995251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5238.19463068
PAW double counting = 456056528.32698470******************
entropy T*S EENTRO = -0.01661819
eigenvalues EBANDS = -27584.38116268
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133788.42220999 eV
energy without entropy = -133788.40559180 energy(sigma->0) = -133788.41667059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) : 0.1004339E+05 (-0.3235007E+03)
number of electron 1080.0000652 magnetization
augmentation part 63.4563441 magnetization
Broyden mixing:
rms(total) = 0.21100E+03 rms(broyden)= 0.21100E+03
rms(prec ) = 0.22370E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5682
1.9857 1.9857 1.0903 1.0903 0.7408 0.5717 0.5717 0.5309 0.5309 0.4697
0.4697 0.2963 0.1984 0.1984 0.1803 0.1295 0.1295 0.1341 0.0588 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -359723.32570198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5099.64722763
PAW double counting = 448506810.54230934******************
entropy T*S EENTRO = -0.00685503
eigenvalues EBANDS = -26209.71845038
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123745.02789564 eV
energy without entropy = -123745.02104061 energy(sigma->0) = -123745.02561063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5128
total energy-change (2. order) :-0.2024639E+04 (-0.6431167E+03)
number of electron 1080.0000566 magnetization
augmentation part 58.7926248 magnetization
Broyden mixing:
rms(total) = 0.21247E+03 rms(broyden)= 0.21247E+03
rms(prec ) = 0.22515E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.0021 2.0021 1.0501 1.0501 0.8984 0.8984 0.7731 0.5299 0.5299 0.4515
0.4515 0.3556 0.3556 0.2959 0.1920 0.1920 0.1744 0.1249 0.1249 0.0588
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -360482.89793132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5110.52924239
PAW double counting = 449928537.44889736******************
entropy T*S EENTRO = -0.03537026
eigenvalues EBANDS = -26865.69933530
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125769.66704662 eV
energy without entropy = -125769.63167636 energy(sigma->0) = -125769.65525653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5200
total energy-change (2. order) :-0.8351208E+04 (-0.2641191E+03)
number of electron 1080.0000550 magnetization
augmentation part 58.8340374 magnetization
Broyden mixing:
rms(total) = 0.22646E+03 rms(broyden)= 0.22646E+03
rms(prec ) = 0.23866E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5775
2.0196 2.0196 1.0470 1.0470 0.8703 0.8703 0.7652 0.5254 0.5254 0.4834
0.4834 0.3460 0.3460 0.2948 0.1910 0.1910 0.1739 0.1954 0.1246 0.1246
0.0588 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -365214.82835187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5175.58804236
PAW double counting = 454350628.99722373******************
entropy T*S EENTRO = 0.01836926
eigenvalues EBANDS = -29135.67696023
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134120.87462701 eV
energy without entropy = -134120.89299627 energy(sigma->0) = -134120.88075009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.1276720E+07 (-0.1146466E+07)
number of electron 1080.0000021 magnetization
augmentation part 49.1954699 magnetization
Broyden mixing:
rms(total) = 0.12359E+04 rms(broyden)= 0.12359E+04
rms(prec ) = 0.12383E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
2.0203 2.0203 1.0433 1.0433 0.8748 0.8748 0.7659 0.5268 0.5268 0.4819
0.4819 0.3462 0.3462 0.2948 0.1912 0.1912 0.1739 0.1784 0.1247 0.1247
0.0588 0.0059 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -365508.04684556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5186.90232164
PAW double counting = 455420698.80822706******************
entropy T*S EENTRO = -0.03661196
eigenvalues EBANDS = -1305339.32963803
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1410840.69861163 eV
energy without entropy = -1410840.66199967 energy(sigma->0) = -1410840.68640764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) : 0.1283364E+07 (-0.2169995E+04)
number of electron 1080.0000017 magnetization
augmentation part 55.0610365 magnetization
Broyden mixing:
rms(total) = 0.25531E+03 rms(broyden)= 0.25530E+03
rms(prec ) = 0.26646E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
2.0203 2.0203 1.0425 1.0425 0.8873 0.8873 0.7640 0.5291 0.5291 0.4787
0.4787 0.3471 0.3471 0.2950 0.1917 0.1917 0.1739 0.1258 0.1258 0.0588
0.0877 0.0877 0.0151 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -363920.83371720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5162.29940989
PAW double counting = 453247177.65022784******************
entropy T*S EENTRO = -0.02893118
eigenvalues EBANDS = -24176.16731196
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127476.45177455 eV
energy without entropy = -127476.42284337 energy(sigma->0) = -127476.44213082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 5192
total energy-change (2. order) :-0.1186590E+05 (-0.1240581E+04)
number of electron 1080.0000533 magnetization
augmentation part 57.5732639 magnetization
Broyden mixing:
rms(total) = 0.24828E+03 rms(broyden)= 0.24828E+03
rms(prec ) = 0.26167E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5193
2.0193 2.0193 1.0415 1.0415 0.8975 0.8975 0.7641 0.5284 0.5284 0.4786
0.4786 0.3457 0.3457 0.2948 0.1739 0.1914 0.1914 0.1787 0.1787 0.1246
0.1246 0.0588 0.0387 0.0387 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -370178.83888603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5219.65932998
PAW double counting = 460445197.20202875******************
entropy T*S EENTRO = -0.00271478
eigenvalues EBANDS = -29536.50759337
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139342.35237480 eV
energy without entropy = -139342.34966002 energy(sigma->0) = -139342.35146988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 5160
total energy-change (2. order) :-0.6362991E+04 (-0.9643485E+03)
number of electron 1080.0000511 magnetization
augmentation part 58.9343990 magnetization
Broyden mixing:
rms(total) = 0.26035E+03 rms(broyden)= 0.26035E+03
rms(prec ) = 0.27320E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5228
2.0195 2.0195 1.0412 1.0412 0.8822 0.8822 0.7603 0.4894 0.5339 0.5339
0.4587 0.4587 0.3490 0.3324 0.2940 0.2514 0.2514 0.1895 0.1895 0.1246
0.1246 0.1734 0.0013 0.0388 0.0588 0.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -373525.88301848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5288.10951421
PAW double counting = 467006485.47792870******************
entropy T*S EENTRO = -0.02031432
eigenvalues EBANDS = -31432.72939556
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145705.34299369 eV
energy without entropy = -145705.32267937 energy(sigma->0) = -145705.33622225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.7190296E+05 (-0.8043545E+05)
number of electron 1080.0000350 magnetization
augmentation part 53.1042109 magnetization
Broyden mixing:
rms(total) = 0.11206E+04 rms(broyden)= 0.11206E+04
rms(prec ) = 0.11233E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5052
2.0195 2.0195 1.0406 1.0406 0.8886 0.8886 0.7626 0.4695 0.5349 0.5349
0.4538 0.4538 0.3379 0.3379 0.2937 0.2612 0.2612 0.1895 0.1895 0.1732
0.1246 0.1246 0.0404 0.1006 0.0588 0.0013 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -367159.38577316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5241.44869928
PAW double counting = 466657544.52907920******************
entropy T*S EENTRO = 0.03534470
eigenvalues EBANDS = -110554.72712707
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217608.29982067 eV
energy without entropy = -217608.33516537 energy(sigma->0) = -217608.31160224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.7802263E+05 (-0.2588963E+04)
number of electron 1080.0000436 magnetization
augmentation part 54.5535939 magnetization
Broyden mixing:
rms(total) = 0.12966E+04 rms(broyden)= 0.12966E+04
rms(prec ) = 0.12989E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4966
1.9969 1.9969 1.0522 1.0522 0.8561 0.8561 0.6283 0.7519 0.5289 0.5289
0.4673 0.4673 0.3439 0.3439 0.2949 0.3058 0.3058 0.1891 0.1891 0.1741
0.1246 0.1246 0.1137 0.1137 0.0588 0.0384 0.0007 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -367168.01332010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5245.48108744
PAW double counting = 466608849.23167932******************
entropy T*S EENTRO = 0.00054507
eigenvalues EBANDS = -32513.55565141
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139585.67232574 eV
energy without entropy = -139585.67287082 energy(sigma->0) = -139585.67250743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.1370984E+05 (-0.1291987E+04)
number of electron 1080.0000417 magnetization
augmentation part 54.1850387 magnetization
Broyden mixing:
rms(total) = 0.43390E+03 rms(broyden)= 0.43390E+03
rms(prec ) = 0.44062E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4832
1.9919 1.9919 1.0480 1.0480 0.8453 0.8453 0.6987 0.7511 0.5281 0.5281
0.4677 0.4677 0.3272 0.3272 0.3442 0.3442 0.2950 0.1891 0.1891 0.1743
0.1246 0.1246 0.1181 0.1181 0.0588 0.0383 0.0272 0.0006 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -361027.32221823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5114.59356308
PAW double counting = 447858810.81608099******************
entropy T*S EENTRO = 0.00763906
eigenvalues EBANDS = -27000.42439933
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125875.83528770 eV
energy without entropy = -125875.84292676 energy(sigma->0) = -125875.83783405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.9584303E+03 (-0.8484923E+03)
number of electron 1080.0000466 magnetization
augmentation part 55.9088001 magnetization
Broyden mixing:
rms(total) = 0.42729E+03 rms(broyden)= 0.42729E+03
rms(prec ) = 0.43409E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
1.9113 1.9113 1.5177 1.0314 1.0314 0.7076 0.7076 0.7432 0.5028 0.5028
0.5151 0.5151 0.4934 0.4934 0.3553 0.3553 0.2957 0.1892 0.1892 0.1246
0.1246 0.1775 0.1431 0.1431 0.0588 0.0756 0.0756 0.0385 0.0006 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -359806.49507406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5084.83531579
PAW double counting = 436904876.61976236******************
entropy T*S EENTRO = -0.02874633
eigenvalues EBANDS = -27921.97258283
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124917.40494038 eV
energy without entropy = -124917.37619404 energy(sigma->0) = -124917.39535827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 5160
total energy-change (2. order) : 0.1644767E+05 (-0.9504661E+03)
number of electron 1080.0000498 magnetization
augmentation part 54.1926681 magnetization
Broyden mixing:
rms(total) = 0.38979E+03 rms(broyden)= 0.38979E+03
rms(prec ) = 0.39766E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4985
1.9774 1.9774 1.1027 1.1027 1.0283 1.0283 0.5395 0.5395 0.7184 0.4932
0.4932 0.5252 0.5252 0.4733 0.4733 0.3815 0.3815 0.2965 0.1892 0.1892
0.1246 0.1246 0.2022 0.1655 0.1319 0.0845 0.0845 0.0588 0.0385 0.0006
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -349282.83081694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4893.48648489
PAW double counting = 382506544.71142316******************
entropy T*S EENTRO = 0.01725507
eigenvalues EBANDS = -26590.36884044
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108469.73950751 eV
energy without entropy = -108469.75676258 energy(sigma->0) = -108469.74525920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.1753170E+05 (-0.2475628E+05)
number of electron 1080.0000525 magnetization
augmentation part 51.7815163 magnetization
Broyden mixing:
rms(total) = 0.38912E+03 rms(broyden)= 0.38912E+03
rms(prec ) = 0.39686E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
1.9768 1.9768 1.1020 1.1020 1.0288 1.0288 0.5413 0.5413 0.7185 0.4940
0.4940 0.5249 0.5249 0.4733 0.4733 0.3816 0.3816 0.2965 0.1892 0.1892
0.1246 0.1246 0.2020 0.1654 0.1320 0.0844 0.0844 0.0588 0.0385 0.0043
0.0013 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -348751.67870654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4873.63966229
PAW double counting = 384992972.48903781******************
entropy T*S EENTRO = -0.01415378
eigenvalues EBANDS = -44539.66688855
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126001.43982352 eV
energy without entropy = -126001.42566974 energy(sigma->0) = -126001.43510559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) :-0.6349912E+08 (-0.6146512E+08)
number of electron 1009.6218655 magnetization
augmentation part 281.2716815 magnetization
Broyden mixing:
rms(total) = 0.61669E+03 rms(broyden)= 0.61668E+03
rms(prec ) = 0.61716E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4686
1.9766 1.9766 1.1011 1.1011 1.0289 1.0289 0.7184 0.5415 0.5415 0.4939
0.4939 0.5249 0.5249 0.4733 0.4733 0.3816 0.3816 0.2965 0.1892 0.1892
0.2020 0.1246 0.1246 0.1654 0.1320 0.0844 0.0844 0.0588 0.0385 0.0050
0.0050 0.0006 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -346797.94237952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4840.07207168
PAW double counting = 382916012.78894961******************
entropy T*S EENTRO = -0.01459941
eigenvalues EBANDS = -63543234.82774858
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63625126.03929801 eV
energy without entropy =-63625126.02469860 energy(sigma->0) =-63625126.03443154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.6257159E+08 (-0.8620311E+05)
number of electron 1122.8538565 magnetization
augmentation part 183.2916533 magnetization
Broyden mixing:
rms(total) = 0.42863E+03 rms(broyden)= 0.42862E+03
rms(prec ) = 0.43258E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4590
1.9728 1.9728 1.1371 1.1371 1.0149 1.0149 0.7197 0.5281 0.5281 0.4966
0.4966 0.5247 0.5247 0.4941 0.4941 0.3812 0.3812 0.2965 0.1892 0.1892
0.1994 0.1246 0.1246 0.1642 0.1337 0.0495 0.0829 0.0829 0.0588 0.0495
0.0385 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -346702.61226651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4753.73388016
PAW double counting = 382614882.12535518******************
entropy T*S EENTRO = -0.01166232
eigenvalues EBANDS = -974388.37740166
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1053537.59035815 eV
energy without entropy = -1053537.57869583 energy(sigma->0) = -1053537.58647071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.4485853E+06 (-0.1423383E+06)
number of electron 985.2395882 magnetization
augmentation part 174.8131328 magnetization
Broyden mixing:
rms(total) = 0.50869E+03 rms(broyden)= 0.50869E+03
rms(prec ) = 0.51186E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
1.9792 1.9792 1.1465 1.1465 1.0145 1.0145 0.7217 0.5244 0.5244 0.4962
0.4962 0.5244 0.5244 0.4950 0.4950 0.3811 0.3811 0.2965 0.1892 0.1892
0.1246 0.1246 0.1996 0.1643 0.1337 0.0488 0.0830 0.0830 0.0588 0.0523
0.0385 0.0082 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -346688.28743079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4902.59284969
PAW double counting = 383137039.61875433******************
entropy T*S EENTRO = 0.01328174
eigenvalues EBANDS = -1423134.83150748
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1502122.87594016 eV
energy without entropy = -1502122.88922190 energy(sigma->0) = -1502122.88036740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.4096297E+07 (-0.1733597E+05)
number of electron 877.7475903 magnetization
augmentation part 223.8744548 magnetization
Broyden mixing:
rms(total) = 0.52976E+03 rms(broyden)= 0.52975E+03
rms(prec ) = 0.53316E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4350
1.9796 1.9796 1.1478 1.1478 1.0147 1.0147 0.7219 0.5240 0.5240 0.4962
0.4962 0.5242 0.5242 0.4949 0.4949 0.3811 0.3811 0.2965 0.1892 0.1892
0.1997 0.1246 0.1246 0.1643 0.1337 0.0492 0.0830 0.0830 0.0588 0.0385
0.0109 0.0109 0.0530 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -341238.30199113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4609.55616564
PAW double counting = 368099891.71111572******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -5526051.31121129
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5598420.12609441 eV
energy without entropy = -5598420.12609441 energy(sigma->0) = -5598420.12609441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.5604146E+07 (-0.3516055E+07)
number of electron 795.4516296 magnetization
augmentation part 277.6863644 magnetization
Broyden mixing:
rms(total) = 0.55372E+03 rms(broyden)= 0.55372E+03
rms(prec ) = 0.55766E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4250
1.9798 1.9798 1.1465 1.1465 1.0149 1.0149 0.7209 0.5230 0.5230 0.5242
0.5242 0.4967 0.4967 0.4937 0.4937 0.3808 0.3808 0.2965 0.1892 0.1892
0.1997 0.1643 0.1246 0.1246 0.1337 0.0831 0.0831 0.0516 0.0358 0.0358
0.0588 0.0529 0.0385 0.0199 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -340999.19498869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4498.96200623
PAW double counting = 367598058.02640402******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11131146.27349277
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11202566.29978193 eV
energy without entropy =-11202566.29978193 energy(sigma->0) =-11202566.29978193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.6822399E+07 (-0.3113999E+05)
number of electron 714.8218646 magnetization
augmentation part 344.1433273 magnetization
Broyden mixing:
rms(total) = 0.59987E+03 rms(broyden)= 0.59987E+03
rms(prec ) = 0.60516E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
1.9790 1.9790 1.1467 1.1467 1.0152 1.0152 0.7209 0.5238 0.5238 0.4966
0.4966 0.5238 0.5238 0.4943 0.4943 0.3806 0.3806 0.2965 0.1892 0.1892
0.1998 0.1246 0.1246 0.1644 0.1337 0.0515 0.0832 0.0832 0.0390 0.0390
0.0588 0.0550 0.0385 0.0110 0.0182 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -340935.18411081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4430.85517823
PAW double counting = 366769219.06649524******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -4308167.97351087
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4380166.89750291 eV
energy without entropy = -4380166.90330082 energy(sigma->0) = -4380166.89943555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.4420307E+07 (-0.3430431E+07)
number of electron 692.7512881 magnetization
augmentation part 391.4003777 magnetization
Broyden mixing:
rms(total) = 0.62984E+03 rms(broyden)= 0.62984E+03
rms(prec ) = 0.63628E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4076
1.9823 1.9823 1.1604 1.1604 1.0142 1.0142 0.7175 0.5203 0.5203 0.5243
0.5243 0.4998 0.4998 0.4917 0.4917 0.3805 0.3805 0.2965 0.1892 0.1892
0.1991 0.1246 0.1246 0.1639 0.1344 0.0697 0.0697 0.0532 0.0833 0.0833
0.0265 0.0588 0.0550 0.0550 0.0385 0.0141 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -339860.22210815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4345.66401489
PAW double counting = 363101897.02279609******************
entropy T*S EENTRO = -0.04463290
eigenvalues EBANDS = -8730304.01887673
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8800473.89217575 eV
energy without entropy = -8800473.84754284 energy(sigma->0) = -8800473.87729811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.2385509E+07 (-0.3790039E+05)
number of electron 666.8249756 magnetization
augmentation part 427.5988694 magnetization
Broyden mixing:
rms(total) = 0.64665E+03 rms(broyden)= 0.64665E+03
rms(prec ) = 0.65423E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3974
1.9823 1.9823 1.1603 1.1603 1.0142 1.0142 0.7175 0.5203 0.5203 0.5243
0.5243 0.4997 0.4997 0.4917 0.4917 0.3805 0.3805 0.2965 0.1892 0.1892
0.1991 0.1246 0.1246 0.1639 0.1344 0.0699 0.0699 0.0532 0.0833 0.0833
0.0266 0.0588 0.0552 0.0552 0.0385 0.0142 0.0000 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -339859.47398700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4332.57166023
PAW double counting = 363067376.51275969******************
entropy T*S EENTRO = 0.03294241
eigenvalues EBANDS = -6344578.46821644
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6414964.90280832 eV
energy without entropy = -6414964.93575073 energy(sigma->0) = -6414964.91378913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.5464242E+08 (-0.5112459E+08)
number of electron 672.7656500 magnetization
augmentation part 471.9441581 magnetization
Broyden mixing:
rms(total) = 0.67857E+03 rms(broyden)= 0.67857E+03
rms(prec ) = 0.68726E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3880
1.9815 1.9815 1.1597 1.1597 1.0143 1.0143 0.7176 0.5213 0.5213 0.5241
0.5241 0.4991 0.4991 0.4928 0.4928 0.3804 0.3804 0.2965 0.1892 0.1892
0.1990 0.1639 0.1246 0.1246 0.1344 0.0705 0.0705 0.0533 0.0833 0.0833
0.0588 0.0571 0.0571 0.0385 0.0233 0.0151 0.0070 0.0032 0.0006 0.0013
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -339583.15941817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4310.77049694
PAW double counting = 362329294.94198811******************
entropy T*S EENTRO = 0.00285952
eigenvalues EBANDS = -60986985.96030294
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61057386.70552982 eV
energy without entropy =-61057386.70838935 energy(sigma->0) =-61057386.70648300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.4987057E+08 (-0.4109471E+05)
number of electron 670.2192632 magnetization
augmentation part 498.3659247 magnetization
Broyden mixing:
rms(total) = 0.69276E+03 rms(broyden)= 0.69276E+03
rms(prec ) = 0.70233E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
1.9819 1.9819 1.1544 1.1544 1.0126 1.0126 0.7142 0.5196 0.5196 0.5247
0.5247 0.4973 0.4973 0.4943 0.4943 0.3805 0.3805 0.2965 0.1892 0.1892
0.1988 0.1246 0.1246 0.1639 0.1344 0.0640 0.0640 0.0601 0.0601 0.0516
0.0405 0.0832 0.0832 0.0688 0.0688 0.0588 0.0385 0.0163 0.0022 0.0006
0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -339306.69970243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4310.69517548
PAW double counting = 361977056.75232178******************
entropy T*S EENTRO = 0.00322862
eigenvalues EBANDS = -11116853.88623139
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11186821.33266700 eV
energy without entropy =-11186821.33589562 energy(sigma->0) =-11186821.33374321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.2947087E+07 (-0.4259158E+05)
number of electron 640.0758317 magnetization
augmentation part 497.7125800 magnetization
Broyden mixing:
rms(total) = 0.70009E+03 rms(broyden)= 0.70009E+03
rms(prec ) = 0.70961E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3748
1.9778 1.9778 1.1507 1.1507 1.0128 1.0128 0.7116 0.5201 0.5201 0.5254
0.5254 0.4973 0.4973 0.4936 0.4936 0.3805 0.3805 0.2965 0.1892 0.1892
0.1990 0.1640 0.1246 0.1246 0.1343 0.0776 0.0776 0.0683 0.0683 0.0486
0.0486 0.0832 0.0832 0.0650 0.0650 0.0588 0.0637 0.0385 0.0164 0.0022
0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -339481.82328862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4311.72157140
PAW double counting = 360932736.48876697******************
entropy T*S EENTRO = 0.01854784
eigenvalues EBANDS = -14063864.88966274
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14133907.96753783 eV
energy without entropy =-14133907.98608567 energy(sigma->0) =-14133907.97372044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1977645E+10 (-0.7725940E+09)
number of electron 783.9702510 magnetization
augmentation part 413.0548644 magnetization
Broyden mixing:
rms(total) = 0.65070E+03 rms(broyden)= 0.65066E+03
rms(prec ) = 0.65743E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3677
1.9693 1.9693 1.1442 1.1442 1.0250 1.0250 0.7085 0.5156 0.5156 0.5201
0.5201 0.5138 0.5138 0.4787 0.4787 0.3848 0.3848 0.2966 0.1892 0.1892
0.2017 0.1655 0.1246 0.1246 0.1320 0.0835 0.0835 0.0745 0.0745 0.0512
0.0512 0.0829 0.0829 0.0688 0.0688 0.0588 0.0522 0.0522 0.0385 0.0164
0.0022 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -338107.75937853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4257.54030994
PAW double counting = 357126924.91647053******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1267415E+10 (-0.3363414E+08)
number of electron 734.7106234 magnetization
augmentation part 385.7377031 magnetization
Broyden mixing:
rms(total) = 0.66571E+03 rms(broyden)= 0.66569E+03
rms(prec ) = 0.67332E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
2.5386 1.2731 1.2731 0.8185 0.8185 0.6514 0.6514 0.4687 0.4687 0.4798
0.4798 0.3446 0.3446 0.1791 0.1791 0.1347 0.1347 0.1175 0.1175 0.1260
0.1260 0.1191 0.0948 0.0948 0.0813 0.0813 0.0555 0.0555 0.0497 0.0369
0.0369 0.0678 0.0492 0.0492 0.0180 0.0131 0.0025 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -337012.42507926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4352.39548967
PAW double counting = 355725735.15757716******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3076
total energy-change (2. order) : 0.7193757E+09 (-0.2273640E+07)
number of electron 965.3750602 magnetization
augmentation part 202.4982777 magnetization
Broyden mixing:
rms(total) = 0.31979E+04 rms(broyden)= 0.31978E+04
rms(prec ) = 0.31982E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
2.5258 1.2279 1.2279 0.7825 0.7825 0.7431 0.7431 0.4641 0.4641 0.5190
0.5190 0.3097 0.3097 0.1337 0.1337 0.1857 0.1857 0.1206 0.1206 0.1268
0.1268 0.1266 0.1266 0.0598 0.0598 0.0518 0.0462 0.0462 0.0869 0.0869
0.0781 0.0781 0.0663 0.0466 0.0466 0.0229 0.0135 0.0024 0.0006 0.0013
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -266031.56421430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4042.46056656
PAW double counting = 400245442.21261203******************
entropy T*S EENTRO = 0.00580045
eigenvalues EBANDS = -4995991.18164738
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4988060.15515347 eV
energy without entropy = -4988060.16095391 energy(sigma->0) = -4988060.15708695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.3232396E+08 (-0.4986303E+07)
number of electron 876.9693734 magnetization
augmentation part 168.0173158 magnetization
Broyden mixing:
rms(total) = 0.74115E+03 rms(broyden)= 0.74113E+03
rms(prec ) = 0.74345E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
2.5136 1.6796 1.0606 0.8326 0.8326 0.6342 0.6342 0.4673 0.4673 0.5090
0.5090 0.2926 0.2926 0.2129 0.2129 0.1333 0.1333 0.1390 0.1390 0.1477
0.1477 0.1007 0.1007 0.1176 0.0618 0.0618 0.0529 0.0481 0.0481 0.0878
0.0878 0.0775 0.0775 0.0621 0.0489 0.0489 0.0223 0.0136 0.0024 0.0013
0.0006 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -285107.50448784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4569.09405903
PAW double counting = 424741340.32370710******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -37300483.48830302
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37312015.54370107 eV
energy without entropy =-37312015.54949898 energy(sigma->0) =-37312015.54563370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.5479379E+10 (-0.5499722E+10)
number of electron 979.5885650 magnetization
augmentation part 219.8028771 magnetization
Broyden mixing:
rms(total) = 0.70621E+03 rms(broyden)= 0.70619E+03
rms(prec ) = 0.70672E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3114
2.5249 1.6404 1.1105 0.7952 0.7952 0.6174 0.6174 0.4692 0.4692 0.5022
0.5022 0.3078 0.3078 0.2584 0.2584 0.1560 0.1560 0.1313 0.1313 0.1927
0.1637 0.1637 0.0978 0.0978 0.0606 0.0606 0.0498 0.0498 0.0533 0.1121
0.0897 0.0897 0.0774 0.0774 0.0638 0.0492 0.0492 0.0223 0.0135 0.0024
0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -264271.62268039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4155.96166807
PAW double counting = 381642061.53746355******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) : 0.5513108E+10 (-0.3069115E+06)
number of electron 1005.1475360 magnetization
augmentation part 228.4846712 magnetization
Broyden mixing:
rms(total) = 0.68613E+03 rms(broyden)= 0.68613E+03
rms(prec ) = 0.68677E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
2.5263 1.7296 1.0193 0.8672 0.8672 0.6338 0.6338 0.4693 0.4693 0.4940
0.4940 0.3551 0.3551 0.2600 0.2774 0.2774 0.2416 0.1593 0.1619 0.1619
0.1663 0.1663 0.0983 0.0983 0.0749 0.0601 0.0539 0.0539 0.0596 0.0596
0.1006 0.0903 0.0903 0.0772 0.0772 0.0638 0.0529 0.0454 0.0221 0.0144
0.0024 0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -248620.12076378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4036.50343220
PAW double counting = 361115167.89584482******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -3612450.05320151
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3583949.49066664 eV
energy without entropy = -3583949.49066664 energy(sigma->0) = -3583949.49066664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2501006E+07 (-0.9594365E+05)
number of electron 916.4553840 magnetization
augmentation part 229.5394875 magnetization
Broyden mixing:
rms(total) = 0.67693E+03 rms(broyden)= 0.67693E+03
rms(prec ) = 0.67780E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3146
2.1688 1.8575 1.8575 0.6694 0.6694 0.4036 0.4036 0.3989 0.3989 0.3907
0.3907 0.3726 0.3726 0.2330 0.2790 0.1490 0.1368 0.1368 0.1644 0.1484
0.1484 0.0751 0.0751 0.0704 0.0704 0.0928 0.0751 0.0751 0.0604 0.0604
0.0488 0.0382 0.0382 0.0211 0.0211 0.0093 0.0023 0.0003 0.0003 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -239387.09925481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3930.01429399
PAW double counting = 349624855.53071976******************
entropy T*S EENTRO = 0.00586056
eigenvalues EBANDS = -1121794.13761749
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082943.51147033 eV
energy without entropy = -1082943.51733089 energy(sigma->0) = -1082943.51342385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.1849734E+07 (-0.1846805E+06)
number of electron 961.9220814 magnetization
augmentation part 370.2105169 magnetization
Broyden mixing:
rms(total) = 0.55820E+03 rms(broyden)= 0.55820E+03
rms(prec ) = 0.55970E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
2.2554 1.8813 1.6559 0.7068 0.7068 0.5883 0.4140 0.4140 0.4270 0.4270
0.4143 0.4143 0.3391 0.3391 0.2263 0.2684 0.1799 0.1861 0.1418 0.1418
0.1405 0.1405 0.0783 0.0783 0.0702 0.0702 0.0962 0.0640 0.0640 0.0728
0.0728 0.0484 0.0329 0.0329 0.0206 0.0206 0.0089 0.0024 0.0003 0.0003
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -158683.87387747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2708.07507544
PAW double counting = 254133764.32360375******************
entropy T*S EENTRO = -0.05101023
eigenvalues EBANDS = -3064085.95460538
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2932677.17513497 eV
energy without entropy = -2932677.12412474 energy(sigma->0) = -2932677.15813156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 4484
total energy-change (2. order) : 0.4030483E+06 (-0.5818070E+05)
number of electron 979.7627006 magnetization
augmentation part 373.6866095 magnetization
Broyden mixing:
rms(total) = 0.58321E+03 rms(broyden)= 0.58321E+03
rms(prec ) = 0.58502E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3312
2.2507 1.9961 1.4986 0.7278 0.7278 0.6471 0.6471 0.4133 0.4133 0.4351
0.4351 0.3823 0.3823 0.3331 0.3331 0.2426 0.2612 0.1500 0.1992 0.1509
0.1509 0.1480 0.1480 0.0762 0.0762 0.0698 0.0698 0.0918 0.0653 0.0653
0.0731 0.0731 0.0485 0.0361 0.0361 0.0206 0.0206 0.0091 0.0023 0.0003
0.0003 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -157916.54645877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2821.24526227
PAW double counting = 276310650.16197056******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -2660131.96969463
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2529628.82778014 eV
energy without entropy = -2529628.83357804 energy(sigma->0) = -2529628.82971277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.3823838E+08 (-0.1863170E+06)
number of electron 937.1050164 magnetization
augmentation part 389.7635297 magnetization
Broyden mixing:
rms(total) = 0.61405E+03 rms(broyden)= 0.61405E+03
rms(prec ) = 0.61562E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3259
2.2624 1.9780 1.5091 0.7257 0.7257 0.6485 0.6485 0.4120 0.4120 0.4303
0.4303 0.2595 0.3789 0.3789 0.3310 0.3310 0.2780 0.1646 0.1646 0.1931
0.1669 0.1669 0.0901 0.0713 0.0713 0.0686 0.0686 0.0506 0.0506 0.0484
0.0937 0.0802 0.0802 0.0700 0.0700 0.0496 0.0209 0.0209 0.0082 0.0024
0.0013 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -160481.86496730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2912.51472279
PAW double counting = 303397199.96816862******************
entropy T*S EENTRO = 0.01031959
eigenvalues EBANDS = -40894222.19711324
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40768008.64643408 eV
energy without entropy =-40768008.65675367 energy(sigma->0) =-40768008.64987395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3460
total energy-change (2. order) : 0.1648806E+08 (-0.4569017E+07)
number of electron 891.6919634 magnetization
augmentation part 386.9550271 magnetization
Broyden mixing:
rms(total) = 0.61520E+03 rms(broyden)= 0.61520E+03
rms(prec ) = 0.61690E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3261
2.2867 1.9574 1.4946 0.6992 0.6992 0.6998 0.6998 0.4482 0.4482 0.3929
0.3929 0.2793 0.3688 0.3688 0.3511 0.3511 0.2261 0.2261 0.2714 0.2025
0.1595 0.1595 0.1275 0.1275 0.0817 0.0817 0.0708 0.0708 0.0940 0.0896
0.0896 0.0480 0.0629 0.0629 0.0567 0.0265 0.0340 0.0172 0.0080 0.0080
0.0020 0.0029 0.0001 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -160814.90828316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2857.48165119
PAW double counting = 305607207.38123631******************
entropy T*S EENTRO = 0.01454760
eigenvalues EBANDS = -24405624.42375186
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24279947.85191209 eV
energy without entropy =-24279947.86645969 energy(sigma->0) =-24279947.85676129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.1594560E+10 (-0.1637411E+06)
number of electron 877.7288504 magnetization
augmentation part 392.8495124 magnetization
Broyden mixing:
rms(total) = 0.15509E+04 rms(broyden)= 0.15509E+04
rms(prec ) = 0.15516E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2903
2.4013 1.6360 1.6360 0.5444 0.4437 0.4437 0.5051 0.4378 0.4378 0.3843
0.3843 0.3022 0.3022 0.2290 0.1191 0.1191 0.1239 0.1239 0.1459 0.0772
0.0784 0.0784 0.1106 0.0876 0.0876 0.0668 0.0668 0.0465 0.0465 0.0503
0.0333 0.0165 0.0115 0.0115 0.0102 0.0102 0.0023 0.0013 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -162671.17701131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2803.53132167
PAW double counting = 303444872.75663525******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.1615751E+10 (-0.8146648E+05)
number of electron 907.2674240 magnetization
augmentation part 465.9387650 magnetization
Broyden mixing:
rms(total) = 0.83682E+03 rms(broyden)= 0.83682E+03
rms(prec ) = 0.83793E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2945
2.4035 1.7291 1.3424 0.8737 0.4581 0.4581 0.3892 0.3892 0.4143 0.4143
0.4934 0.4238 0.2737 0.2737 0.2188 0.1293 0.1293 0.1011 0.1214 0.1214
0.1442 0.0722 0.0722 0.1177 0.0757 0.0757 0.0842 0.0690 0.0362 0.0336
0.0336 0.0327 0.0184 0.0146 0.0117 0.0117 0.0077 0.0024 0.0013 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -177498.06203480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2752.61215279
PAW double counting = 310563773.76408470******************
entropy T*S EENTRO = 0.00543411
eigenvalues EBANDS = -3197862.10198914
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3089451.38912280 eV
energy without entropy = -3089451.39455691 energy(sigma->0) = -3089451.39093417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.7305354E+07 (-0.9453271E+06)
number of electron 823.5568569 magnetization
augmentation part 420.2625068 magnetization
Broyden mixing:
rms(total) = 0.74609E+03 rms(broyden)= 0.74609E+03
rms(prec ) = 0.74711E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2993
2.4084 1.6644 1.1843 1.0608 0.3952 0.3952 0.4467 0.4467 0.4447 0.4447
0.4682 0.4682 0.2804 0.2804 0.2751 0.2751 0.2188 0.1387 0.1387 0.1505
0.0763 0.0890 0.0890 0.1235 0.0591 0.0591 0.0842 0.0842 0.0735 0.0735
0.0371 0.0371 0.0412 0.0155 0.0116 0.0116 0.0073 0.0073 0.0024 0.0013
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -194791.53423155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2950.82747360
PAW double counting = 327484242.36578107******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -10483685.49289889
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10394805.38880641 eV
energy without entropy =-10394805.38880641 energy(sigma->0) =-10394805.38880641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.1599536E+10 (-0.5772507E+05)
number of electron 788.3219890 magnetization
augmentation part 417.0580938 magnetization
Broyden mixing:
rms(total) = 0.77393E+03 rms(broyden)= 0.77393E+03
rms(prec ) = 0.77499E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2980
2.4118 1.6683 1.1553 1.1553 0.4063 0.4063 0.4456 0.4456 0.4465 0.4465
0.4749 0.4749 0.2815 0.2815 0.2830 0.2830 0.2171 0.1536 0.1536 0.1062
0.1477 0.0962 0.0962 0.1163 0.0643 0.0643 0.0757 0.0757 0.0773 0.0773
0.0438 0.0438 0.0352 0.0403 0.0095 0.0095 0.0159 0.0110 0.0110 0.0024
0.0013 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -195769.62646701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2888.62025149
PAW double counting = 335065751.33593965******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) : 0.1524839E+10 (-0.5346194E+08)
number of electron 763.1260624 magnetization
augmentation part 467.5686097 magnetization
Broyden mixing:
rms(total) = 0.70052E+03 rms(broyden)= 0.70052E+03
rms(prec ) = 0.70189E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3017
2.4118 1.7319 1.1489 1.1489 0.4694 0.4694 0.4406 0.4406 0.4438 0.4438
0.4694 0.4694 0.3598 0.3598 0.2849 0.2849 0.1742 0.2165 0.1466 0.1466
0.1489 0.0861 0.0861 0.0732 0.0732 0.1192 0.0994 0.0812 0.0812 0.0726
0.0726 0.0452 0.0378 0.0378 0.0370 0.0106 0.0106 0.0136 0.0117 0.0117
0.0024 0.0013 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -198973.49503678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2863.57034256
PAW double counting = 336345938.30170685******************
entropy T*S EENTRO = 0.01112493
eigenvalues EBANDS = -85174332.43519258
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85090876.13032140 eV
energy without entropy =-85090876.14144634 energy(sigma->0) =-85090876.13402972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.6019879E+09 (-0.1126852E+06)
number of electron 781.3794289 magnetization
augmentation part 463.0698470 magnetization
Broyden mixing:
rms(total) = 0.69996E+03 rms(broyden)= 0.69996E+03
rms(prec ) = 0.70105E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
2.4739 1.7568 1.0347 0.6844 0.6844 0.6648 0.6648 0.4140 0.4140 0.4058
0.2391 0.2391 0.2429 0.2429 0.1770 0.1770 0.1070 0.1070 0.0867 0.0867
0.0609 0.0609 0.0862 0.0862 0.0875 0.0461 0.0461 0.0448 0.0448 0.0363
0.0114 0.0114 0.0092 0.0092 0.0070 0.0017 0.0019 0.0019 0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -203534.36216291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2862.98874283
PAW double counting = 333408018.15691215******************
entropy T*S EENTRO = -0.01290571
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3604
total energy-change (2. order) : 0.4159761E+09 (-0.8793673E+06)
number of electron 726.1405251 magnetization
augmentation part 529.9737488 magnetization
Broyden mixing:
rms(total) = 0.65720E+03 rms(broyden)= 0.65720E+03
rms(prec ) = 0.65929E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
2.4697 1.7266 1.1557 0.8057 0.8057 0.7465 0.5657 0.5657 0.3591 0.3591
0.3782 0.2608 0.2608 0.2414 0.2414 0.1810 0.1810 0.1023 0.1023 0.0864
0.0864 0.0600 0.0600 0.0881 0.0881 0.0810 0.0468 0.0468 0.0462 0.0462
0.0364 0.0118 0.0118 0.0103 0.0103 0.0053 0.0019 0.0019 0.0019 0.0013
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -198485.90137890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3100.31568505
PAW double counting = 309303268.80935574******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) : 0.2407536E+09 (-0.2681775E+07)
number of electron 739.4699481 magnetization
augmentation part 538.9823529 magnetization
Broyden mixing:
rms(total) = 0.68030E+03 rms(broyden)= 0.68030E+03
rms(prec ) = 0.68298E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
2.4725 1.8369 1.5583 0.8433 0.8433 0.7890 0.5733 0.5733 0.3946 0.3946
0.3745 0.2613 0.2613 0.2687 0.2398 0.2398 0.1703 0.1703 0.0978 0.0978
0.0894 0.0894 0.0599 0.0599 0.0847 0.0847 0.0795 0.0475 0.0475 0.0461
0.0461 0.0362 0.0117 0.0117 0.0104 0.0104 0.0051 0.0019 0.0019 0.0019
0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -209873.12591403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3314.99873948
PAW double counting = 323243338.80857992******************
entropy T*S EENTRO = 0.01976736
eigenvalues EBANDS = -30419185.52144794
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30349153.58330364 eV
energy without entropy =-30349153.60307100 energy(sigma->0) =-30349153.58989276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) : 0.2573921E+08 (-0.1716235E+06)
number of electron 834.6908121 magnetization
augmentation part 604.3393025 magnetization
Broyden mixing:
rms(total) = 0.67962E+03 rms(broyden)= 0.67962E+03
rms(prec ) = 0.68149E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3273
2.4642 1.8705 1.8705 1.0048 1.0048 0.7202 0.5354 0.5354 0.4198 0.4198
0.4021 0.2656 0.2656 0.2662 0.2413 0.2413 0.1758 0.1758 0.1615 0.1005
0.1005 0.0877 0.0877 0.0598 0.0598 0.0883 0.0883 0.0804 0.0472 0.0472
0.0464 0.0464 0.0356 0.0132 0.0132 0.0108 0.0108 0.0020 0.0036 0.0021
0.0021 0.0012 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -216678.51786045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.02039787
PAW double counting = 334394637.45045674******************
entropy T*S EENTRO = -0.05523120
eigenvalues EBANDS = -4679715.17145493
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4609948.58108248 eV
energy without entropy = -4609948.52585127 energy(sigma->0) = -4609948.56267207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.3713394E+08 (-0.3061791E+07)
number of electron 987.8481497 magnetization
augmentation part 583.9060687 magnetization
Broyden mixing:
rms(total) = 0.71720E+03 rms(broyden)= 0.71719E+03
rms(prec ) = 0.71891E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
2.4467 1.9684 1.9684 1.0763 1.0763 0.6671 0.5416 0.5416 0.4602 0.4602
0.3688 0.2470 0.2470 0.2562 0.2562 0.2637 0.2387 0.2387 0.1818 0.1818
0.0983 0.0983 0.0885 0.0885 0.0595 0.0595 0.0507 0.0507 0.0918 0.0864
0.0768 0.0480 0.0480 0.0381 0.0129 0.0129 0.0113 0.0113 0.0036 0.0036
0.0022 0.0014 0.0008 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -233600.17327707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4121.20743270
PAW double counting = 373209001.13229346******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -41817649.97421082
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41743889.28175838 eV
energy without entropy =-41743889.28755629 energy(sigma->0) =-41743889.28369102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.3347620E+08 (-0.4384249E+05)
number of electron 733.9292116 magnetization
augmentation part 391.1650326 magnetization
Broyden mixing:
rms(total) = 0.74272E+03 rms(broyden)= 0.74271E+03
rms(prec ) = 0.74397E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3326
2.4629 2.1607 1.7617 1.1132 1.1132 0.4856 0.4856 0.4274 0.4209 0.4209
0.2929 0.2929 0.2378 0.1816 0.1816 0.1807 0.1199 0.1199 0.0774 0.0710
0.0710 0.0597 0.0597 0.0943 0.0671 0.0671 0.0796 0.0796 0.0237 0.0237
0.0151 0.0140 0.0140 0.0082 0.0082 0.0056 0.0025 0.0011 0.0000 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -243121.91504738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4506.93891502
PAW double counting = 395716828.86086041******************
entropy T*S EENTRO = 0.01799283
eigenvalues EBANDS = -8296560.41200896
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8267686.09348352 eV
energy without entropy = -8267686.11147634 energy(sigma->0) = -8267686.09948113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.9437921E+09 (-0.7277465E+06)
number of electron 667.6724856 magnetization
augmentation part 322.5035989 magnetization
Broyden mixing:
rms(total) = 0.71990E+03 rms(broyden)= 0.71990E+03
rms(prec ) = 0.72162E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3541
2.4496 2.2209 1.7895 1.3534 1.0435 1.0435 0.5001 0.5001 0.4330 0.3726
0.3726 0.3060 0.3060 0.2474 0.1772 0.1525 0.1525 0.1293 0.1293 0.1071
0.0742 0.0712 0.0712 0.0591 0.0591 0.0767 0.0767 0.0592 0.0592 0.0286
0.0286 0.0144 0.0159 0.0159 0.0077 0.0046 0.0046 0.0025 0.0014 0.0009
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -230029.64363965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3877.49063905
PAW double counting = 362181694.71172798******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.1354533E+09 (-0.9448274E+05)
number of electron 674.1660406 magnetization
augmentation part 327.8486107 magnetization
Broyden mixing:
rms(total) = 0.69520E+03 rms(broyden)= 0.69520E+03
rms(prec ) = 0.69753E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3672
2.4385 2.2877 1.9900 1.5299 1.1124 1.1124 0.4979 0.4979 0.4394 0.3901
0.3901 0.3139 0.3139 0.2613 0.1911 0.1911 0.1800 0.1800 0.1284 0.1041
0.1041 0.0728 0.0717 0.0717 0.0595 0.0595 0.0862 0.0862 0.0721 0.0721
0.0252 0.0252 0.0131 0.0144 0.0144 0.0075 0.0075 0.0064 0.0025 0.0011
0.0013 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -223579.61256284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.52607474
PAW double counting = 332079850.04476357******************
entropy T*S EENTRO = 0.00688035
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.8688787E+08 (-0.2626390E+09)
number of electron 905.9979928 magnetization
augmentation part 350.0573531 magnetization
Broyden mixing:
rms(total) = 0.68684E+03 rms(broyden)= 0.68676E+03
rms(prec ) = 0.68815E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3615
2.4597 2.1637 2.0405 1.5965 1.0931 1.0931 0.4964 0.4964 0.4373 0.3857
0.3857 0.3379 0.3379 0.2542 0.1936 0.1936 0.1807 0.1548 0.1548 0.1226
0.1226 0.0807 0.0724 0.0724 0.0596 0.0596 0.0889 0.0810 0.0810 0.0630
0.0630 0.0291 0.0291 0.0179 0.0148 0.0148 0.0077 0.0026 0.0019 0.0019
0.0017 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -226869.18995031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3638.31249912
PAW double counting = 319629047.73638314******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) : 0.1011016E+10 (-0.2528080E+07)
number of electron 920.1018397 magnetization
augmentation part 342.4992255 magnetization
Broyden mixing:
rms(total) = 0.73478E+03 rms(broyden)= 0.73466E+03
rms(prec ) = 0.73688E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3536
2.4598 2.1637 2.0405 1.5938 1.0941 1.0941 0.4970 0.4970 0.4352 0.3853
0.3853 0.3381 0.3381 0.2534 0.1945 0.1945 0.1822 0.1535 0.1535 0.1259
0.1259 0.0792 0.0720 0.0720 0.0594 0.0594 0.0893 0.0810 0.0810 0.0629
0.0629 0.0288 0.0288 0.0166 0.0152 0.0152 0.0092 0.0058 0.0058 0.0038
0.0025 0.0013 0.0013 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -225771.13892337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3875.69958920
PAW double counting = 311667446.86831266******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.1965218E+10 (-0.4003467E+06)
number of electron 831.5884935 magnetization
augmentation part 315.2446598 magnetization
Broyden mixing:
rms(total) = 0.12393E+04 rms(broyden)= 0.12393E+04
rms(prec ) = 0.12404E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.4551 2.4022 1.8268 1.8268 1.6299 0.6604 0.6604 0.3772 0.3772 0.3996
0.3996 0.3669 0.2778 0.2041 0.2041 0.2150 0.1542 0.1542 0.1012 0.1012
0.0690 0.0690 0.0748 0.0627 0.0627 0.0606 0.0549 0.0398 0.0398 0.0196
0.0196 0.0121 0.0076 0.0076 0.0065 0.0053 0.0039 0.0013 0.0024 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -225999.64970313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3902.32683643
PAW double counting = 311562243.09053600******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.2075306E+10 (-0.4547869E+07)
number of electron 822.9078241 magnetization
augmentation part 535.8526239 magnetization
Broyden mixing:
rms(total) = 0.31981E+03 rms(broyden)= 0.31978E+03
rms(prec ) = 0.32550E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4021
2.4893 2.4893 1.8361 1.8361 1.8350 0.7954 0.7954 0.4357 0.4357 0.4134
0.4134 0.3636 0.3636 0.2780 0.2156 0.1843 0.1843 0.1570 0.1570 0.0943
0.0943 0.0689 0.0689 0.0634 0.0818 0.0638 0.0638 0.0463 0.0368 0.0368
0.0219 0.0219 0.0114 0.0077 0.0077 0.0073 0.0040 0.0035 0.0024 0.0013
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -176762.89819258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2203.18068128
PAW double counting = 43458621.94086766-43476128.70756233
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -53406899.40833540
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53297340.19555442 eV
energy without entropy =-53297340.19555442 energy(sigma->0) =-53297340.19555442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1322684E+12 (-0.1283192E+12)
number of electron 868.4898123 magnetization
augmentation part 621.9884034 magnetization
Broyden mixing:
rms(total) = 0.29083E+03 rms(broyden)= 0.29083E+03
rms(prec ) = 0.29535E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4174
2.4913 2.4913 1.8840 1.8840 1.8203 0.9535 0.9535 0.5044 0.5044 0.4722
0.4316 0.4316 0.3344 0.3344 0.2790 0.2365 0.2035 0.2035 0.1487 0.1487
0.0963 0.0963 0.0686 0.0686 0.0815 0.0658 0.0658 0.0604 0.0481 0.0377
0.0377 0.0226 0.0226 0.0115 0.0080 0.0080 0.0075 0.0045 0.0031 0.0024
0.0013 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -178078.91884041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.37327406
PAW double counting = 30044295.32649738-30061046.71329049
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.1322712E+12 (-0.5969801E+06)
number of electron 825.0006421 magnetization
augmentation part 516.2190070 magnetization
Broyden mixing:
rms(total) = 0.30379E+03 rms(broyden)= 0.30378E+03
rms(prec ) = 0.30593E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4213
2.4900 2.4900 2.0014 2.0014 1.7861 0.9640 0.9640 0.5480 0.5480 0.4273
0.4273 0.3902 0.3902 0.3292 0.3292 0.2691 0.2361 0.2024 0.2024 0.1500
0.1500 0.0938 0.0938 0.0693 0.0693 0.0607 0.0686 0.0686 0.0811 0.0387
0.0387 0.0477 0.0204 0.0204 0.0116 0.0081 0.0081 0.0075 0.0043 0.0035
0.0013 0.0024 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -190897.96504295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2426.69074919
PAW double counting = 31642082.60783454-31664323.56278304
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -50603215.07112428
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50512301.60337958 eV
energy without entropy =-50512301.60337958 energy(sigma->0) =-50512301.60337958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.2572622E+08 (-0.3829964E+06)
number of electron 816.4411133 magnetization
augmentation part 650.0394011 magnetization
Broyden mixing:
rms(total) = 0.26813E+03 rms(broyden)= 0.26812E+03
rms(prec ) = 0.27302E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
2.4921 2.4921 2.0819 2.0819 1.7979 1.0284 1.0284 0.5851 0.5851 0.4091
0.4091 0.4440 0.3615 0.3615 0.3435 0.3435 0.2844 0.2390 0.2038 0.2038
0.1478 0.1478 0.0947 0.0947 0.0691 0.0691 0.0607 0.0679 0.0679 0.0812
0.0388 0.0388 0.0476 0.0199 0.0199 0.0116 0.0082 0.0082 0.0075 0.0043
0.0036 0.0013 0.0024 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -198643.75713636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2544.61157460
PAW double counting = 32459058.44693020-32483585.74261083
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24867078.14796390
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24786078.89221932 eV
energy without entropy =-24786078.89221932 energy(sigma->0) =-24786078.89221932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.9114390E+08 (-0.8030837E+07)
number of electron 914.0124532 magnetization
augmentation part 509.3167463 magnetization
Broyden mixing:
rms(total) = 0.34302E+03 rms(broyden)= 0.34265E+03
rms(prec ) = 0.34604E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4516
2.5067 2.3479 2.2679 1.9237 1.9237 0.7261 0.7261 0.5563 0.5563 0.5943
0.4154 0.4154 0.3424 0.3424 0.2964 0.2964 0.2394 0.2184 0.2184 0.1894
0.1894 0.1277 0.0728 0.0728 0.0845 0.0845 0.0790 0.0790 0.0398 0.0398
0.0159 0.0214 0.0116 0.0128 0.0128 0.0076 0.0016 0.0016 0.0016 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -220004.69293905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2924.63221382
PAW double counting = 34610016.13827676-34639337.70162394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3428
total energy-change (2. order) : 0.9979954E+08 (-0.5558122E+06)
number of electron 836.7087284 magnetization
augmentation part 653.2762531 magnetization
Broyden mixing:
rms(total) = 0.23478E+03 rms(broyden)= 0.23445E+03
rms(prec ) = 0.24232E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4521
2.5050 2.3356 2.3179 1.9250 1.9250 0.8121 0.8121 0.5591 0.5591 0.6090
0.4019 0.4019 0.3103 0.3103 0.2797 0.2797 0.2814 0.2814 0.2406 0.2218
0.2218 0.1544 0.1544 0.0725 0.0725 0.0865 0.0865 0.0783 0.0783 0.0368
0.0368 0.0182 0.0182 0.0141 0.0132 0.0107 0.0075 0.0019 0.0016 0.0016
0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -201473.40317472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2681.19450272
PAW double counting = 14144507.15105292-14168796.36200896
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -16208988.26418123
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16130443.98682230 eV
energy without entropy =-16130443.98682230 energy(sigma->0) =-16130443.98682230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3908
total energy-change (2. order) :-0.3475191E+07 (-0.9836343E+05)
number of electron 783.6278838 magnetization
augmentation part 589.0805637 magnetization
Broyden mixing:
rms(total) = 0.20183E+03 rms(broyden)= 0.20181E+03
rms(prec ) = 0.20812E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4574
2.4994 2.3531 2.3531 1.9218 1.9218 0.9231 0.9231 0.5982 0.5982 0.6167
0.4142 0.4142 0.3603 0.3603 0.3325 0.3325 0.2220 0.2220 0.2407 0.2309
0.2309 0.1798 0.1798 0.1389 0.0728 0.0728 0.0859 0.0859 0.0778 0.0778
0.0388 0.0388 0.0179 0.0175 0.0175 0.0113 0.0112 0.0075 0.0015 0.0018
0.0018 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -213954.87821819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2713.80699909
PAW double counting = 13876864.44687119-13904927.76547680
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -19667956.06514022
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19605634.75797796 eV
energy without entropy =-19605634.75797796 energy(sigma->0) =-19605634.75797796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2916
total energy-change (2. order) :-0.2399327E+09 (-0.3954389E+06)
number of electron 791.5301950 magnetization
augmentation part 540.0267813 magnetization
Broyden mixing:
rms(total) = 0.19957E+03 rms(broyden)= 0.19956E+03
rms(prec ) = 0.20547E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4597
2.4956 2.3630 2.3630 1.9235 1.9235 0.9606 0.8884 0.6797 0.6797 0.6077
0.4736 0.4736 0.3538 0.3538 0.3419 0.3419 0.2547 0.2547 0.2398 0.2169
0.2169 0.1952 0.1952 0.1860 0.1420 0.0728 0.0728 0.0854 0.0854 0.0775
0.0775 0.0385 0.0385 0.0195 0.0179 0.0179 0.0112 0.0106 0.0075 0.0015
0.0018 0.0018 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -226584.01488810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2876.06549854
PAW double counting = 13694414.09490408-13726055.29847519
entropy T*S EENTRO = 0.00586682
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.1172681E+08 (-0.1009155E+09)
number of electron 879.1994706 magnetization
augmentation part 408.2206821 magnetization
Broyden mixing:
rms(total) = 0.10954E+05 rms(broyden)= 0.10954E+05
rms(prec ) = 0.10954E+05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
2.4957 2.3626 2.3626 1.9210 1.9210 0.9617 0.8875 0.6779 0.6779 0.6076
0.4743 0.4743 0.3547 0.3547 0.3415 0.3415 0.2552 0.2552 0.2397 0.2166
0.2166 0.1951 0.1951 0.1860 0.1417 0.0727 0.0727 0.0852 0.0852 0.0774
0.0774 0.0385 0.0385 0.0202 0.0179 0.0179 0.0110 0.0106 0.0076 0.0013
0.0022 0.0022 0.0028 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -231369.31333236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2967.02546589
PAW double counting = 13504826.37126565-13537825.90826318
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) : 0.2448971E+09 (-0.2862224E+06)
number of electron 848.4634595 magnetization
augmentation part 442.9621820 magnetization
Broyden mixing:
rms(total) = 0.20841E+03 rms(broyden)= 0.20804E+03
rms(prec ) = 0.21218E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4893
2.4706 2.4706 2.2537 1.8925 1.8925 1.0955 0.7146 0.7146 0.6573 0.6573
0.4599 0.4599 0.3843 0.3843 0.3354 0.3354 0.2596 0.2596 0.1911 0.1911
0.2178 0.2178 0.2468 0.2234 0.1904 0.1309 0.0575 0.0776 0.0339 0.0249
0.0109 0.0097 0.0097 0.0125 0.0109 0.0051 0.0051 0.0001 0.0028 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -231410.13660980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.63953362
PAW double counting = 13520015.03472047-13552937.68531522
entropy T*S EENTRO = 0.00810087
eigenvalues EBANDS = -2954875.32756403
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2914406.77014712 eV
energy without entropy = -2914406.77824799 energy(sigma->0) = -2914406.77284741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2668
total energy-change (2. order) :-0.1946614E+10 (-0.1221975E+08)
number of electron 858.5187334 magnetization
augmentation part 444.8000735 magnetization
Broyden mixing:
rms(total) = 0.18871E+03 rms(broyden)= 0.18869E+03
rms(prec ) = 0.19365E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5149
2.4730 2.4730 2.3335 1.9303 1.9303 1.2327 1.2327 0.7248 0.7248 0.5730
0.5730 0.4877 0.4877 0.4706 0.3589 0.3589 0.3115 0.3115 0.3365 0.2610
0.1993 0.1993 0.1683 0.1683 0.2204 0.1818 0.1357 0.0621 0.0776 0.0266
0.0174 0.0174 0.0083 0.0083 0.0109 0.0109 0.0047 0.0047 0.0015 0.0015
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -228206.30694765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2810.09346579
PAW double counting = 6764877.21488676 -6786743.99720709
entropy T*S EENTRO = -0.01973634
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2700
total energy-change (2. order) : 0.1078225E+10 (-0.4254114E+05)
number of electron 844.2682550 magnetization
augmentation part 430.8461278 magnetization
Broyden mixing:
rms(total) = 0.19321E+03 rms(broyden)= 0.19320E+03
rms(prec ) = 0.19813E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
2.5306 2.5306 2.4152 1.9683 1.9683 1.3904 1.3904 0.7262 0.7262 0.6320
0.6320 0.4885 0.4885 0.4953 0.3624 0.3624 0.3850 0.3850 0.2984 0.2984
0.1856 0.1856 0.1984 0.1984 0.2602 0.2351 0.1825 0.1327 0.0612 0.0779
0.0268 0.0278 0.0111 0.0083 0.0083 0.0109 0.0109 0.0048 0.0048 0.0025
0.0025 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -230270.81949032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2746.74654870
PAW double counting = 7036731.10567351 -7062561.05213131
entropy T*S EENTRO = -0.05494503
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) : 0.8442844E+09 (-0.2378693E+07)
number of electron 824.8542862 magnetization
augmentation part 419.1171020 magnetization
Broyden mixing:
rms(total) = 0.20029E+03 rms(broyden)= 0.20029E+03
rms(prec ) = 0.20520E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
2.5332 2.5332 2.4141 1.9808 1.9808 1.3381 1.3381 0.7248 0.7248 0.6446
0.6446 0.5169 0.5169 0.5162 0.4744 0.4744 0.3279 0.3279 0.3120 0.3120
0.2041 0.2041 0.2714 0.2714 0.2509 0.1801 0.1801 0.1808 0.1275 0.0625
0.0767 0.0348 0.0266 0.0098 0.0083 0.0083 0.0129 0.0098 0.0050 0.0050
0.0033 0.0033 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -228934.51806009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2685.40302705
PAW double counting = 7222124.42637002 -7245304.09180453
entropy T*S EENTRO = 0.02483134
eigenvalues EBANDS = -27071295.54102631
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27019098.59967555 eV
energy without entropy =-27019098.62450689 energy(sigma->0) =-27019098.60795267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.5850788E+09 (-0.1437114E+06)
number of electron 753.3457148 magnetization
augmentation part 342.8740833 magnetization
Broyden mixing:
rms(total) = 0.21505E+03 rms(broyden)= 0.21504E+03
rms(prec ) = 0.22046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
2.5279 2.5279 2.4146 1.9843 1.9843 1.3575 1.3575 0.7786 0.7786 0.6020
0.6020 0.5011 0.5011 0.4299 0.4299 0.5236 0.4757 0.4757 0.3320 0.3320
0.2697 0.2697 0.2027 0.2027 0.2591 0.2302 0.1632 0.1632 0.1458 0.0994
0.0667 0.0745 0.0295 0.0302 0.0126 0.0099 0.0056 0.0056 0.0095 0.0079
0.0034 0.0034 0.0001 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -226120.71711177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2639.00652459
PAW double counting = 7317791.89545580 -7343938.27154896
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) : 0.7169589E+07 (-0.2059065E+07)
number of electron 767.6405201 magnetization
augmentation part 353.0145500 magnetization
Broyden mixing:
rms(total) = 0.21924E+03 rms(broyden)= 0.21924E+03
rms(prec ) = 0.22497E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5546
2.5116 2.4633 2.2210 1.9311 1.9311 1.5308 0.8444 0.8444 0.7803 0.6425
0.6425 0.5073 0.5073 0.4132 0.4132 0.5143 0.3850 0.3850 0.2952 0.2952
0.2816 0.2816 0.1703 0.1703 0.2225 0.1714 0.1714 0.1673 0.1309 0.1309
0.1162 0.0549 0.0147 0.0147 0.0092 0.0046 0.0046 0.0047 0.0001 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -221819.15484211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2485.83552483
PAW double counting = 7259829.80098494 -7285417.82338229
entropy T*S EENTRO = 0.01621248
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 3548
total energy-change (2. order) : 0.5747416E+09 (-0.1082005E+08)
number of electron 1024.3972346 magnetization
augmentation part 358.7140883 magnetization
Broyden mixing:
rms(total) = 0.15270E+04 rms(broyden)= 0.15270E+04
rms(prec ) = 0.15279E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
2.5128 2.4657 2.2096 1.9164 1.9164 1.4227 0.8361 0.8361 0.8042 0.6638
0.6638 0.5072 0.5072 0.4144 0.4144 0.5147 0.3847 0.3847 0.2964 0.2964
0.2846 0.2846 0.1756 0.1756 0.2186 0.1799 0.1799 0.1834 0.1257 0.1257
0.1117 0.0486 0.0220 0.0220 0.0141 0.0049 0.0035 0.0035 0.0001 0.0049
0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -236166.78184706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2642.29464851
PAW double counting = 3540816.75933462 -3564155.97053086
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -30231450.66773559
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30186688.66334551 eV
energy without entropy =-30186688.66914341 energy(sigma->0) =-30186688.66527814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.4430431E+12 (-0.4063552E+12)
number of electron 933.8453791 magnetization
augmentation part 423.5656228 magnetization
Broyden mixing:
rms(total) = 0.18045E+03 rms(broyden)= 0.18027E+03
rms(prec ) = 0.18257E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
2.5093 2.4744 2.1932 1.9579 1.9579 1.4968 0.8205 0.8205 0.8034 0.7203
0.7203 0.5121 0.5121 0.4126 0.4126 0.4883 0.4883 0.3861 0.3861 0.3095
0.3095 0.2790 0.2790 0.1762 0.1762 0.2249 0.1629 0.1629 0.1835 0.1304
0.1304 0.1211 0.0476 0.0155 0.0155 0.0057 0.0046 0.0046 0.0053 0.0024
0.0001 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -234549.41638156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3048.16881786
PAW double counting = 3502132.21166387 -3457049.79448050
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) : 0.4430574E+12 (-0.9626583E+06)
number of electron 838.9460453 magnetization
augmentation part 362.0304639 magnetization
Broyden mixing:
rms(total) = 0.24757E+03 rms(broyden)= 0.24755E+03
rms(prec ) = 0.25077E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
2.5094 2.4744 2.2099 1.9609 1.9609 1.4916 0.8133 0.8133 0.8144 0.7267
0.7267 0.4381 0.4381 0.5142 0.5142 0.4785 0.4785 0.4040 0.4040 0.3087
0.3087 0.2779 0.2779 0.1720 0.1720 0.2310 0.1678 0.1678 0.1834 0.1834
0.1187 0.1187 0.0487 0.0569 0.0351 0.0351 0.0061 0.0045 0.0045 0.0048
0.0035 0.0001 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -238240.00991952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2797.65269854
PAW double counting = 2814107.45677194 -2810610.36675016
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -16003910.97305741
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15934230.54326964 eV
energy without entropy =-15934230.54326964 energy(sigma->0) =-15934230.54326964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) : 0.4549218E+07 (-0.6283277E+05)
number of electron 728.5085201 magnetization
augmentation part 314.9741074 magnetization
Broyden mixing:
rms(total) = 0.22938E+03 rms(broyden)= 0.22937E+03
rms(prec ) = 0.23427E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
2.5076 2.4732 2.2990 1.9452 1.9452 1.6269 1.2756 0.7915 0.7915 0.7468
0.6105 0.6105 0.4363 0.4363 0.5264 0.4602 0.4602 0.4506 0.4506 0.3265
0.3265 0.2857 0.2857 0.1852 0.1852 0.2644 0.1652 0.1652 0.2016 0.2016
0.1525 0.1121 0.1121 0.0451 0.0799 0.0392 0.0392 0.0060 0.0045 0.0045
0.0046 0.0035 0.0001 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -239481.94273149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2669.16874588
PAW double counting = 2805311.92818297 -2828894.79461181
entropy T*S EENTRO = 0.00610202
eigenvalues EBANDS = -11426242.85289983
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11385012.79022529 eV
energy without entropy =-11385012.79632731 energy(sigma->0) =-11385012.79225930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1742146E+08 (-0.7270425E+05)
number of electron 702.3328813 magnetization
augmentation part 295.7093560 magnetization
Broyden mixing:
rms(total) = 0.23138E+03 rms(broyden)= 0.23138E+03
rms(prec ) = 0.23776E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5806
2.4746 2.4746 2.1595 2.1595 1.8403 1.8403 1.3276 0.7111 0.7111 0.6215
0.6215 0.5829 0.5829 0.4678 0.4678 0.4589 0.4352 0.4352 0.3018 0.3018
0.2732 0.2732 0.2341 0.2341 0.1871 0.1871 0.1812 0.1812 0.1748 0.0941
0.0811 0.0503 0.0503 0.0258 0.0091 0.0035 0.0035 0.0029 0.0027 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -240865.97714411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2510.24996859
PAW double counting = 2756730.60333727 -2779976.18869859
entropy T*S EENTRO = -0.05531359
eigenvalues EBANDS = -28846495.30085311
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28806470.97171658 eV
energy without entropy =-28806470.91640298 energy(sigma->0) =-28806470.95327871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.2297428E+07 (-0.5707468E+07)
number of electron 928.2860115 magnetization
augmentation part 353.8879106 magnetization
Broyden mixing:
rms(total) = 0.38888E+03 rms(broyden)= 0.38868E+03
rms(prec ) = 0.38997E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
2.4746 2.4746 2.1595 2.1595 1.8402 1.8402 1.3275 0.7108 0.7108 0.6213
0.6213 0.5842 0.5842 0.4675 0.4675 0.4587 0.4358 0.4358 0.3014 0.3014
0.2730 0.2730 0.2340 0.2340 0.1871 0.1871 0.1814 0.1814 0.1747 0.0928
0.0798 0.0500 0.0500 0.0229 0.0090 0.0090 0.0041 0.0041 0.0030 0.0026
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -225835.22812300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2087.74726996
PAW double counting = 2312164.59377283 -2331887.71963660
entropy T*S EENTRO = 0.00583359
eigenvalues EBANDS = -26567198.50066993
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26509043.40456619 eV
energy without entropy =-26509043.41039978 energy(sigma->0) =-26509043.40651073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.2360144E+08 (-0.3599366E+06)
number of electron 898.3920666 magnetization
augmentation part 565.8588168 magnetization
Broyden mixing:
rms(total) = 0.24338E+03 rms(broyden)= 0.24315E+03
rms(prec ) = 0.25127E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
2.4754 2.4754 2.1484 2.1484 1.8567 1.8567 1.3774 0.7156 0.7156 0.6290
0.6290 0.5986 0.5986 0.4718 0.4718 0.4161 0.4161 0.3958 0.3958 0.3085
0.3085 0.2647 0.2647 0.2386 0.2386 0.1918 0.1918 0.1653 0.1533 0.1533
0.0924 0.0792 0.0549 0.0549 0.0321 0.0145 0.0085 0.0028 0.0028 0.0027
0.0027 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -225591.58146671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2478.26716205
PAW double counting = 2304989.05866869 -2324381.38791274
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -2966726.95542302
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2907606.89618687 eV
energy without entropy = -2907606.90198478 energy(sigma->0) = -2907606.89811950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.1554536E+08 (-0.4977533E+05)
number of electron 714.5748155 magnetization
augmentation part 449.6418817 magnetization
Broyden mixing:
rms(total) = 0.22750E+03 rms(broyden)= 0.22748E+03
rms(prec ) = 0.23514E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5597
2.4762 2.4762 2.1551 2.1551 1.8445 1.8445 1.2874 0.6822 0.6822 0.7420
0.5951 0.5951 0.4869 0.4869 0.4903 0.4903 0.4709 0.4142 0.4142 0.3158
0.3158 0.3580 0.2806 0.2806 0.2342 0.2342 0.1276 0.1276 0.1565 0.1565
0.1709 0.1709 0.1664 0.0881 0.0379 0.0178 0.0140 0.0105 0.0072 0.0027
0.0027 0.0027 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -230284.61611629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2473.82918421
PAW double counting = 2360876.92151196 -2380137.23538593
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -18507522.89460668
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18452968.29262785 eV
energy without entropy =-18452968.29842576 energy(sigma->0) =-18452968.29456049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1858281E+08 (-0.9003452E+07)
number of electron 701.2642249 magnetization
augmentation part 434.4054293 magnetization
Broyden mixing:
rms(total) = 0.23012E+03 rms(broyden)= 0.23011E+03
rms(prec ) = 0.23962E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5534
2.4775 2.4775 2.2005 2.2005 1.8406 1.8406 1.2630 0.8413 0.6976 0.6976
0.5642 0.5642 0.5622 0.5622 0.5287 0.4681 0.4681 0.3884 0.3884 0.3128
0.3128 0.2816 0.2816 0.2956 0.2354 0.2354 0.1725 0.1725 0.1891 0.1738
0.1738 0.1148 0.1148 0.0877 0.0535 0.0535 0.0252 0.0137 0.0044 0.0044
0.0062 0.0024 0.0024 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -219140.10247884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2024.39614149
PAW double counting = 2261068.49196683 -2279103.85435755
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -37102257.21668861
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37035782.58842973 eV
energy without entropy =-37035782.58842973 energy(sigma->0) =-37035782.58842973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3604
total energy-change (2. order) :-0.7280176E+09 (-0.1130094E+06)
number of electron 717.0266057 magnetization
augmentation part 475.0498080 magnetization
Broyden mixing:
rms(total) = 0.17785E+03 rms(broyden)= 0.17768E+03
rms(prec ) = 0.18676E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
2.5022 2.4481 2.2294 1.9186 1.9186 1.3994 1.1187 1.1187 0.6247 0.6247
0.4565 0.4565 0.4786 0.4786 0.3416 0.3416 0.3774 0.3774 0.2436 0.2436
0.1964 0.1964 0.1485 0.1485 0.1949 0.1949 0.1783 0.1599 0.1599 0.0712
0.0712 0.0762 0.0167 0.0121 0.0121 0.0075 0.0022 0.0014 0.0001 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -214710.63776356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1959.91418636
PAW double counting = 2223799.27484446 -2238414.06801247
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.7480019E+09 (-0.7139685E+06)
number of electron 706.7461616 magnetization
augmentation part 436.0907139 magnetization
Broyden mixing:
rms(total) = 0.22410E+03 rms(broyden)= 0.22408E+03
rms(prec ) = 0.23570E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
2.5016 2.4488 2.2257 1.9423 1.9423 1.7442 1.0657 0.8236 0.8236 0.5576
0.5576 0.5207 0.5207 0.4382 0.3337 0.3337 0.3662 0.3662 0.2498 0.2498
0.2467 0.2467 0.1557 0.1557 0.1151 0.1151 0.2002 0.2002 0.1818 0.1593
0.1593 0.0761 0.0761 0.0176 0.0084 0.0093 0.0093 0.0021 0.0004 0.0001
0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -228206.00093180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2111.41515900
PAW double counting = 2204591.13827170 -2224513.93971483
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -17107135.35890567
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17051527.04333673 eV
energy without entropy =-17051527.04913464 energy(sigma->0) =-17051527.04526937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.4100416E+10 (-0.8226427E+05)
number of electron 701.7568766 magnetization
augmentation part 360.2615629 magnetization
Broyden mixing:
rms(total) = 0.21969E+03 rms(broyden)= 0.21968E+03
rms(prec ) = 0.23084E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
2.5018 2.4473 2.2254 1.9437 1.9437 1.7541 1.0647 0.9009 0.9009 0.5933
0.5933 0.4590 0.4590 0.2838 0.2838 0.3376 0.3376 0.3920 0.3920 0.3753
0.2492 0.2492 0.1690 0.1690 0.1246 0.1246 0.2144 0.2144 0.1813 0.1660
0.1660 0.1225 0.0855 0.0855 0.0154 0.0083 0.0099 0.0099 0.0021 0.0003
0.0001 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -239849.44909719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2327.35592512
PAW double counting = 2137083.16952357 -2161948.69131613
entropy T*S EENTRO = -0.00402910
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3652
total energy-change (2. order) :-0.1137160E+12 (-0.6254704E+11)
number of electron 938.3296585 magnetization
augmentation part 346.1990234 magnetization
Broyden mixing:
rms(total) = 0.91414E+04 rms(broyden)= 0.91414E+04
rms(prec ) = 0.91415E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5310
2.5024 2.4471 2.2353 1.9672 1.8975 1.8975 1.1978 0.8881 0.8881 0.5934
0.5934 0.4549 0.4549 0.2884 0.2884 0.3454 0.3454 0.3874 0.3874 0.3682
0.2410 0.2410 0.1838 0.1838 0.2202 0.2202 0.1271 0.1271 0.1695 0.1695
0.1377 0.1377 0.0839 0.0839 0.0241 0.0241 0.0085 0.0111 0.0022 0.0033
0.0033 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -239456.58064168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2314.29515778
PAW double counting = 2077395.83470279 -2123626.67677467
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.1178279E+12 (-0.9700341E+05)
number of electron 814.2684441 magnetization
augmentation part 256.1744590 magnetization
Broyden mixing:
rms(total) = 0.12870E+04 rms(broyden)= 0.12870E+04
rms(prec ) = 0.12893E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5279
2.5024 2.4459 2.2298 1.9939 1.8877 1.8877 1.2052 0.8889 0.8889 0.5536
0.5536 0.4729 0.4729 0.4402 0.4402 0.2583 0.2583 0.3009 0.3009 0.3321
0.3321 0.3562 0.2477 0.2477 0.2154 0.2154 0.1469 0.1469 0.1749 0.1749
0.1384 0.1384 0.1371 0.0406 0.0891 0.0374 0.0374 0.0101 0.0048 0.0048
0.0021 0.0001 0.0001 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -249787.65910014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2883.63424090
PAW double counting = 2205401.51597797 -2231323.77163453
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -5556659.24721673
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5527859.82494767 eV
energy without entropy = -5527859.83074557 energy(sigma->0) = -5527859.82688030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.3666289E+10 (-0.1674277E+08)
number of electron 716.6316563 magnetization
augmentation part 219.1224348 magnetization
Broyden mixing:
rms(total) = 0.87081E+03 rms(broyden)= 0.87080E+03
rms(prec ) = 0.87400E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
2.5033 2.1606 2.1606 1.8956 1.3757 1.3757 0.8739 0.8739 0.5309 0.5155
0.4608 0.4608 0.2866 0.2866 0.3788 0.3788 0.3741 0.3741 0.2903 0.2903
0.2247 0.2247 0.2917 0.2184 0.2184 0.1431 0.1431 0.1726 0.1726 0.1164
0.0951 0.0951 0.0386 0.0123 0.0123 0.0067 0.0021 0.0022 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -251602.58085952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2740.38794097
PAW double counting = 2145348.55122214 -2172368.94002326
entropy T*S EENTRO = 0.01288323
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) : 0.3076507E+10 (-0.2502980E+08)
number of electron 745.6731820 magnetization
augmentation part 196.9658397 magnetization
Broyden mixing:
rms(total) = 0.29103E+04 rms(broyden)= 0.29103E+04
rms(prec ) = 0.29110E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4998
2.5034 2.1508 2.1508 1.9190 1.3905 1.3905 0.8701 0.8701 0.3051 0.3051
0.5284 0.5008 0.4705 0.4705 0.4289 0.4289 0.3181 0.3181 0.3567 0.3567
0.2828 0.2828 0.2935 0.2279 0.2279 0.0679 0.0679 0.1646 0.1646 0.1733
0.1733 0.1084 0.0973 0.0973 0.0127 0.0072 0.0045 0.0020 0.0016 0.0010
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -292723.96477265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3192.02315299
PAW double counting = 2305333.49203780 -2342123.33557029
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.5790000E+09 (-0.6668781E+05)
number of electron 747.5494210 magnetization
augmentation part 154.5498979 magnetization
Broyden mixing:
rms(total) = 0.80363E+03 rms(broyden)= 0.80362E+03
rms(prec ) = 0.80644E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
2.5034 2.1569 2.1269 1.9177 1.4488 1.2484 0.9603 0.9603 0.6615 0.6615
0.4423 0.4423 0.4754 0.4754 0.4725 0.3862 0.3862 0.3887 0.3355 0.3355
0.3154 0.3154 0.2978 0.1956 0.1956 0.2218 0.2218 0.1685 0.1514 0.1514
0.1231 0.1231 0.0889 0.0889 0.0164 0.0113 0.0036 0.0036 0.0018 0.0001
0.0020 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -307384.57087576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3327.41271806
PAW double counting = 2257095.31482285 -2295597.16437770
entropy T*S EENTRO = 0.02988367
eigenvalues EBANDS = -16268838.68489796
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16309771.96573988 eV
energy without entropy =-16309771.99562355 energy(sigma->0) =-16309771.97570110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.7559186E+07 (-0.1504100E+08)
number of electron 796.5795141 magnetization
augmentation part 166.0372418 magnetization
Broyden mixing:
rms(total) = 0.69018E+03 rms(broyden)= 0.69018E+03
rms(prec ) = 0.69337E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5204
2.5035 2.1729 2.1158 1.9209 1.5975 0.8949 0.8949 1.1098 0.9886 0.9886
0.3993 0.3993 0.4235 0.4235 0.4806 0.4806 0.4674 0.3785 0.3785 0.3893
0.2363 0.2363 0.2913 0.2913 0.2716 0.2716 0.2713 0.1726 0.1726 0.1633
0.1633 0.1072 0.1072 0.0838 0.0838 0.0073 0.0073 0.0157 0.0109 0.0020
0.0020 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -328430.50582462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3491.65055079
PAW double counting = 2411499.67955314 -2448860.18941468
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23808284.31362997
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23868957.98177838 eV
energy without entropy =-23868957.98177838 energy(sigma->0) =-23868957.98177838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.1745648E+09 (-0.4978564E+06)
number of electron 807.5207496 magnetization
augmentation part 156.7275406 magnetization
Broyden mixing:
rms(total) = 0.69295E+03 rms(broyden)= 0.69295E+03
rms(prec ) = 0.69674E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
2.5027 2.1603 2.1603 1.9209 1.6342 1.0071 1.0071 1.0463 1.0463 1.0771
0.4418 0.4418 0.4302 0.4302 0.5049 0.4678 0.4678 0.3970 0.3970 0.3968
0.2921 0.2921 0.3185 0.2955 0.2955 0.1985 0.1985 0.2427 0.1895 0.1895
0.1553 0.1553 0.1056 0.1056 0.0792 0.0792 0.0280 0.0130 0.0045 0.0045
0.0020 0.0021 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -349153.64456172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3781.85393210
PAW double counting = 2638703.79385194 -2684670.93314996
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2716
total energy-change (2. order) : 0.1929489E+09 (-0.7162885E+05)
number of electron 814.2526973 magnetization
augmentation part 125.4399900 magnetization
Broyden mixing:
rms(total) = 0.68468E+03 rms(broyden)= 0.68467E+03
rms(prec ) = 0.68889E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
2.5036 1.4459 1.4459 2.0482 2.0482 1.7459 1.4133 0.4531 0.4531 0.5335
0.5335 0.5498 0.5498 0.5384 0.4601 0.4601 0.4743 0.2799 0.2799 0.3144
0.3144 0.3088 0.2236 0.2236 0.2250 0.2045 0.2045 0.1515 0.1326 0.1326
0.0982 0.0982 0.0844 0.0152 0.0070 0.0070 0.0021 0.0013 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -360037.94897502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3991.31829614
PAW double counting = 2859391.31693941 -2909418.31764238
entropy T*S EENTRO = -0.03222527
eigenvalues EBANDS = -5380314.35271833
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5484762.31933848 eV
energy without entropy = -5484762.28711322 energy(sigma->0) = -5484762.30859673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.3714347E+08 (-0.4507394E+06)
number of electron 777.2950848 magnetization
augmentation part 131.2088527 magnetization
Broyden mixing:
rms(total) = 0.16532E+04 rms(broyden)= 0.16532E+04
rms(prec ) = 0.16551E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5114
2.5036 1.4460 1.4460 2.0481 2.0481 1.7457 1.4133 0.4531 0.4531 0.5334
0.5334 0.5498 0.5498 0.5385 0.4601 0.4601 0.4742 0.2799 0.2799 0.3143
0.3143 0.3088 0.2237 0.2237 0.2250 0.2045 0.2045 0.1516 0.1326 0.1326
0.0981 0.0981 0.0844 0.0152 0.0067 0.0067 0.0018 0.0018 0.0016 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -364048.68893389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4149.04755825
PAW double counting = 3238827.44025504 -3293899.26337120
entropy T*S EENTRO = -0.04902469
eigenvalues EBANDS = -42514889.51266883
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42628235.32919837 eV
energy without entropy =-42628235.28017367 energy(sigma->0) =-42628235.31285680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) : 0.2144815E+08 (-0.5446931E+06)
number of electron 813.6249861 magnetization
augmentation part 130.5026335 magnetization
Broyden mixing:
rms(total) = 0.70897E+03 rms(broyden)= 0.70897E+03
rms(prec ) = 0.71347E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5282
2.5037 2.0775 2.0231 1.5681 1.5681 1.6930 1.4133 0.6927 0.6927 0.6973
0.4123 0.4123 0.5563 0.5563 0.5375 0.5375 0.4505 0.4505 0.2793 0.2793
0.3251 0.3251 0.3186 0.2263 0.2263 0.2261 0.2042 0.2042 0.0997 0.0997
0.1358 0.1358 0.1455 0.0840 0.0146 0.0043 0.0043 0.0009 0.0009 0.0005
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -364053.41148294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4111.83674897
PAW double counting = 3239341.00368411 -3294096.08464808
entropy T*S EENTRO = -0.01918820
eigenvalues EBANDS = -21067018.84558725
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21180089.82348641 eV
energy without entropy =-21180089.80429821 energy(sigma->0) =-21180089.81709034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.8554530E+10 (-0.9339621E+06)
number of electron 761.6608969 magnetization
augmentation part 133.2904976 magnetization
Broyden mixing:
rms(total) = 0.78956E+03 rms(broyden)= 0.78956E+03
rms(prec ) = 0.79372E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
2.5047 2.1215 2.0117 1.8342 1.4639 1.4639 1.4228 1.0609 1.0609 0.4832
0.4832 0.5179 0.5179 0.5834 0.5834 0.5018 0.4645 0.4645 0.4383 0.2627
0.2627 0.3227 0.3227 0.3186 0.2400 0.2400 0.2352 0.2035 0.2035 0.1030
0.1030 0.1350 0.1350 0.1382 0.0840 0.0149 0.0059 0.0059 0.0020 0.0010
0.0006 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 182785.09956517
-Hartree energ DENC = -372867.70370308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4329.15559258
PAW double counting = 3504118.46731596 -3565188.69571924
entropy T*S EENTRO = -0.01685097
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 : 3909 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------