vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.09.08 02:53:03
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ge_d 03Jul2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Al 04Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.013 0.329- 149 1.41 40 2.38 4 2.38 124 2.38
2 0.040 0.951 0.329- 215 0.87 89 2.20 4 2.38 24 2.38
3 0.915 0.826 0.246- 68 1.72 89 1.99 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.982 0.287- 66 1.83 29 2.36 12 2.36 2 2.38 1 2.38
5 0.665 0.576 0.246- 114 2.32 25 2.36 10 2.36 64 2.38 8 2.38 121 2.65
6 0.978 0.638 0.246- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.732 0.287- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.607 0.204- 114 0.83 188 1.35 5 2.38 6 2.38
9 0.728 0.388 0.246- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.482 0.287- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.290 0.201 0.329- 28 2.38 38 2.38
12 0.165 0.076 0.246- 105 1.77 28 2.36 4 2.36 14 2.38 23 2.38
13 0.478 0.138 0.246- 73 1.85 40 2.36 38 2.36 61 2.38 14 2.38
14 0.322 0.107 0.204- 73 0.55 138 2.18 12 2.38 13 2.38
15 0.853 0.013 0.246- 217 1.43 62 2.36 24 2.36 23 2.38 42 2.38
16 0.384 0.920 0.204- 29 2.38 39 2.38
17 0.603 0.763 0.246- 95 1.70 46 2.36 25 2.36 63 2.38 48 2.38
18 0.009 0.545 0.287- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.607 0.287- 122 1.90 52 2.36 44 2.36 47 2.38 49 2.38
20 0.103 0.263 0.246- 105 2.15 28 2.36 21 2.36 22 2.38 27 2.38
21 0.072 0.357 0.287- 141 0.45 51 2.36 20 2.36 55 2.38 53 2.38
22 0.947 0.232 0.204- 127 1.12 57 2.38 20 2.38
23 0.009 0.045 0.204- 12 2.38 15 2.38
24 0.884 0.920 0.287- 153 0.80 145 1.19 89 1.76 15 2.36 3 2.36 41 2.38 2 2.38
25 0.634 0.670 0.287- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.384 0.420 0.287- 165 0.50 52 2.36 35 2.36 53 2.38 34 2.38
27 0.259 0.295 0.204- 130 1.34 35 2.38 20 2.38
28 0.134 0.170 0.287- 105 1.07 20 2.36 12 2.36 59 2.38 11 2.38
29 0.228 0.888 0.246- 193 1.55 158 1.75 66 2.04 45 2.36 4 2.36 16 2.38 31 2.38
30 0.103 0.763 0.329- 7 2.38 45 2.38
31 0.072 0.857 0.204- 68 0.68 66 2.24 3 2.38 29 2.38 116 2.45
32 0.790 0.701 0.329- 195 1.68 25 2.38 7 2.38
33 0.853 0.513 0.329- 10 2.38 18 2.38
34 0.540 0.451 0.329- 223 1.82 26 2.38 10 2.38
35 0.415 0.326 0.246- 130 1.63 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- 178 1.79 35 2.36 13 2.36 36 2.38 11 2.38
39 0.540 0.951 0.246- 175 1.69 46 2.36 40 2.36 16 2.38 42 2.38 124 2.77
40 0.509 0.045 0.287- 124 1.92 39 2.36 13 2.36 60 2.38 1 2.38
41 0.728 0.888 0.329- 145 1.30 46 2.38 24 2.38 120 2.58
42 0.697 0.982 0.204- 217 1.30 39 2.38 15 2.38
43 0.415 0.826 0.329- 201 0.93 46 2.38 45 2.38 120 2.50 122 2.88
44 0.290 0.701 0.246- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.259 0.795 0.287- 163 1.38 44 2.36 29 2.36 30 2.38 43 2.38
46 0.572 0.857 0.287- 175 1.79 39 2.36 17 2.36 43 2.38 41 2.38 124 2.82
47 0.478 0.638 0.329- 129 0.83 122 1.39 96 1.89 25 2.38 19 2.38
48 0.447 0.732 0.204- 76 1.51 44 2.38 17 2.38 108 2.58
49 0.165 0.576 0.329- 142 1.56 143 2.02 18 2.38 19 2.38
50 0.134 0.670 0.204- 6 2.38 44 2.38 116 2.78
51 0.040 0.451 0.246- 132 1.63 141 2.12 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.513 0.246- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.228 0.388 0.329- 141 2.24 26 2.38 21 2.38
54 0.197 0.482 0.204- 51 2.38 52 2.38
55 0.915 0.326 0.329- 21 2.38 58 2.38
56 0.884 0.420 0.204- 93 1.00 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- 139 1.80 62 2.38 28 2.38
60 0.665 0.076 0.329- 40 2.38 62 2.38 124 2.38 102 2.41
61 0.634 0.170 0.204- 164 1.04 57 2.38 13 2.38
62 0.822 0.107 0.287- 139 2.05 57 2.36 15 2.36 60 2.38 59 2.38
63 0.759 0.795 0.204- 95 1.35 17 2.38 3 2.38
64 0.509 0.545 0.204- 121 2.20 52 2.38 5 2.38
65 0.171 0.705 0.450-
66 0.089 0.928 0.258- 89 1.02 4 1.83 29 2.04 31 2.24
67 0.930 0.580 0.428-
68 0.033 0.848 0.218- 31 0.68 3 1.72
69 0.002 0.628 0.131-
70 0.812 0.449 0.698-
71 0.122 0.323 0.960- 191 0.39
72 0.181 0.997 0.524-
73 0.362 0.108 0.212- 14 0.55 13 1.85
74 0.393 0.464 0.114- 133 1.59
75 0.756 0.939 0.615- 111 2.12
76 0.521 0.680 0.194- 108 1.49 48 1.51 121 1.82
77 0.880 0.640 0.923-
78 0.464 0.808 0.055-
79 0.904 0.701 0.523-
80 0.802 0.086 0.641- 140 0.61
81 0.424 0.666 0.473-
82 0.927 0.026 0.626- 111 0.49
83 0.111 0.552 0.022-
84 0.436 0.137 0.603-
85 0.600 0.565 0.810- 107 0.91
86 0.849 0.932 0.780- 118 1.72
87 0.095 0.043 0.456-
88 0.393 0.323 0.146-
89 0.011 0.910 0.267- 66 1.02 24 1.76 3 1.99 2 2.20
90 0.293 0.424 0.058-
91 0.175 0.800 0.981-
92 0.214 0.187 0.132-
93 0.897 0.442 0.176- 56 1.00
94 0.897 0.084 0.852- 126 1.76
95 0.662 0.754 0.200- 63 1.35 17 1.70 108 2.13
96 0.481 0.580 0.375- 129 1.38 47 1.89
97 0.474 0.603 0.571-
98 0.528 0.971 0.677-
99 0.632 0.324 0.432- 104 1.12
100 0.996 0.881 0.778-
101 0.175 0.850 0.029-
102 0.609 0.007 0.389- 167 1.42 124 2.25 60 2.41
103 0.191 0.619 0.518-
104 0.590 0.366 0.444- 99 1.12
105 0.127 0.158 0.255- 28 1.07 12 1.77 20 2.15
106 0.771 0.658 0.045- 182 1.21
107 0.530 0.543 0.811- 211 0.79 85 0.91
108 0.581 0.688 0.154- 121 1.48 76 1.49 95 2.13 117 2.30 48 2.58
109 0.501 0.479 0.028- 113 1.48
110 0.223 0.698 0.949-
111 0.908 0.005 0.619- 82 0.49 140 1.97 75 2.12
112 0.631 0.094 0.508- 170 0.39 169 0.95 137 1.07
113 0.462 0.430 0.995- 109 1.48
114 0.790 0.571 0.193- 8 0.83 188 1.38 5 2.32 121 2.63
115 0.579 0.556 0.705- 218 1.21
116 0.205 0.799 0.168- 193 1.72 31 2.45 50 2.78
117 0.510 0.631 0.096- 108 2.30
118 0.903 0.015 0.795- 86 1.72 126 2.25
119 0.245 0.855 0.456- 147 1.03
120 0.572 0.836 0.377- 43 2.50 41 2.58
121 0.620 0.629 0.174- 108 1.48 76 1.82 64 2.20 114 2.63 5 2.65
122 0.395 0.677 0.322- 47 1.39 19 1.90 129 2.16 43 2.88
123 0.085 0.525 0.859-
124 0.526 0.977 0.329- 175 1.66 40 1.92 102 2.25 60 2.38 1 2.38 39 2.77 46 2.82
125 0.138 0.084 0.933-
126 0.948 0.129 0.808- 144 1.10 94 1.76 118 2.25
127 0.974 0.182 0.197- 22 1.12
128 0.606 0.937 0.488-
129 0.523 0.624 0.344- 47 0.83 96 1.38 122 2.16
130 0.305 0.349 0.227- 27 1.34 35 1.63
131 0.206 0.938 0.644-
132 0.939 0.431 0.277- 51 1.63
133 0.280 0.492 0.110- 74 1.59
134 0.013 0.422 0.520-
135 0.341 0.650 0.634-
136 0.702 0.134 0.690-
137 0.671 0.091 0.537- 170 1.04 112 1.07
138 0.472 0.078 0.181- 14 2.18
139 0.903 0.052 0.327- 59 1.80 62 2.05
140 0.801 0.055 0.645- 80 0.61 111 1.97
141 0.097 0.373 0.282- 21 0.45 51 2.12 53 2.24
142 0.237 0.518 0.337- 49 1.56
143 0.029 0.607 0.351- 49 2.02
144 0.876 0.155 0.808- 126 1.10
145 0.825 0.895 0.314- 24 1.19 41 1.30
146 0.589 0.544 0.616- 166 0.90
147 0.173 0.866 0.444- 119 1.03
148 0.460 0.886 0.098- 152 0.87
149 0.378 0.064 0.360- 1 1.41
150 0.054 0.228 0.025-
151 0.574 0.437 0.822-
152 0.480 0.854 0.113- 148 0.87
153 0.935 0.950 0.285- 24 0.80
154 0.684 0.324 0.058-
155 0.142 0.071 0.145-
156 0.062 0.854 0.980-
157 0.527 0.727 0.804-
158 0.224 0.890 0.299- 29 1.75
159 0.872 0.632 0.414-
160 0.404 0.762 0.933-
161 0.553 0.042 0.842-
162 0.240 0.407 0.967-
163 0.179 0.775 0.259- 45 1.38
164 0.680 0.168 0.178- 61 1.04
165 0.392 0.421 0.272- 26 0.50
166 0.639 0.577 0.604- 146 0.90
167 0.680 0.061 0.408- 102 1.42
168 0.436 0.024 0.642-
169 0.654 0.140 0.499- 170 0.65 112 0.95
170 0.644 0.113 0.511- 112 0.39 169 0.65 137 1.04
171 0.744 0.305 0.064-
172 0.221 0.819 0.936-
173 0.865 0.564 0.950-
174 0.955 0.115 0.547-
175 0.601 0.950 0.292- 124 1.66 39 1.69 46 1.79
176 0.809 0.793 0.405-
177 0.560 0.819 0.764-
178 0.468 0.312 0.316- 38 1.79
179 0.864 0.021 0.009-
180 0.564 0.805 0.010-
181 0.018 0.037 0.067-
182 0.813 0.606 0.042- 106 1.21
183 0.965 0.414 0.879-
184 0.697 0.595 0.411-
185 0.938 0.198 0.527-
186 0.559 0.684 0.764-
187 0.459 0.922 0.496-
188 0.894 0.585 0.179- 8 1.35 114 1.38
189 0.186 0.884 0.964-
190 0.429 0.483 0.722-
191 0.139 0.320 0.950- 71 0.39
192 0.266 0.263 0.553-
193 0.247 0.866 0.201- 29 1.55 116 1.72
194 0.942 0.715 0.819-
195 0.810 0.637 0.297- 32 1.68
196 0.813 0.445 0.737-
197 0.973 0.077 0.986-
198 0.766 0.178 0.424-
199 0.427 0.162 0.525-
200 0.424 0.406 0.465-
201 0.389 0.867 0.335- 43 0.93
202 0.685 0.333 0.776-
203 0.868 0.280 0.962-
204 0.051 0.697 0.563-
205 0.760 0.735 0.998-
206 0.348 0.817 0.641-
207 0.679 0.277 0.028-
208 0.429 0.140 0.679-
209 0.798 0.887 0.830-
210 0.269 0.489 0.616-
211 0.534 0.519 0.830- 107 0.79
212 0.681 0.548 0.335-
213 0.127 0.260 0.361-
214 0.092 0.905 0.886-
215 0.049 0.929 0.352- 2 0.87
216 0.516 0.067 0.422-
217 0.786 0.967 0.219- 42 1.30 15 1.43
218 0.614 0.526 0.733- 115 1.21
219 0.091 0.037 0.769-
220 0.651 0.441 0.923-
221 0.274 0.801 0.778-
222 0.581 0.449 0.583-
223 0.468 0.501 0.295- 34 1.82
-----------------------------------------------------------------------------
| |
| 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
0.170641640 0.705192400 0.450116260
0.089227240 0.927880710 0.258488170
0.929952230 0.579715420 0.427573830
0.033325050 0.847892180 0.218429530
0.001840680 0.627617970 0.130951930
0.812326620 0.448558590 0.697626370
0.121660700 0.322779630 0.959573050
0.181264500 0.996801810 0.524405490
0.361628560 0.108446220 0.211521900
0.392866200 0.463829450 0.113682000
0.755907590 0.938996150 0.615066410
0.521158690 0.680256220 0.193637090
0.879714180 0.639587250 0.922545330
0.464287250 0.808304250 0.054914180
0.904321070 0.701347390 0.523458130
0.801537930 0.085946030 0.641083120
0.423794580 0.666064520 0.473179010
0.927185760 0.026254870 0.625662020
0.111277710 0.551759700 0.021883090
0.435999480 0.136865220 0.602951370
0.599799520 0.565291560 0.810323640
0.849355220 0.931720950 0.780064440
0.094651320 0.043302810 0.456307400
0.392932780 0.322701790 0.145619120
0.010759610 0.910332300 0.266719570
0.292626560 0.424311480 0.057645630
0.174751650 0.800414200 0.980640750
0.214051480 0.186621150 0.132244050
0.897428870 0.441558330 0.176466450
0.896600740 0.083825990 0.852193850
0.661934040 0.753761240 0.199828880
0.480934340 0.580462780 0.375275350
0.474131690 0.602755840 0.570502500
0.528185940 0.971251460 0.676674230
0.632217780 0.323835460 0.432026700
0.995867560 0.881375770 0.777649990
0.174758770 0.849887810 0.029020460
0.608702010 0.006609220 0.388773850
0.190797540 0.618912070 0.517980010
0.590266390 0.366422480 0.444444110
0.126662950 0.157897180 0.255434600
0.771402450 0.657884350 0.045364120
0.530382500 0.542812050 0.810762110
0.580640440 0.687581970 0.153947020
0.500524730 0.479363340 0.027896170
0.223378720 0.698073370 0.948739190
0.907725580 0.004946730 0.619191600
0.631117820 0.094159830 0.508178410
0.462187260 0.429820940 0.994789900
0.790054920 0.570677540 0.193498960
0.579189820 0.556434340 0.704629710
0.205000520 0.798584010 0.168314190
0.510282030 0.631495150 0.095820100
0.903123860 0.014600710 0.795489950
0.244555910 0.854660540 0.456339030
0.572290050 0.835654330 0.377442290
0.620293800 0.628686850 0.174355160
0.394799910 0.677066490 0.322443690
0.084916070 0.524907580 0.858901140
0.526442900 0.976709950 0.328658230
0.137627420 0.083664990 0.933342620
0.947570650 0.129181580 0.808125920
0.973720500 0.181562430 0.196617710
0.606474120 0.936900560 0.487806200
0.523195380 0.623750770 0.343951490
0.304747960 0.348568690 0.226915040
0.206089570 0.938393240 0.643776940
0.938729840 0.431407600 0.277176180
0.279609950 0.491523740 0.109588030
0.012926370 0.422020470 0.519705210
0.340804650 0.650362360 0.633571430
0.702222810 0.133755610 0.689514360
0.670619170 0.091317390 0.537103270
0.472121420 0.077893200 0.180856240
0.902967580 0.051799750 0.327050790
0.800783360 0.055315400 0.645035530
0.096657260 0.373038200 0.281654530
0.236638410 0.517708280 0.336529260
0.028743420 0.607015830 0.351019070
0.875752260 0.155202920 0.808109650
0.824646480 0.895019570 0.313867960
0.589302750 0.544384900 0.616090700
0.173437510 0.865747380 0.443652880
0.459572970 0.885713480 0.097663630
0.377682790 0.063794530 0.360177350
0.054158330 0.228384660 0.025336260
0.574127820 0.437383960 0.822381850
0.479771710 0.854412650 0.113474230
0.935260570 0.949518680 0.285298370
0.684055390 0.323583540 0.057697980
0.142068200 0.070979470 0.145284750
0.062096200 0.854259700 0.979794170
0.527225480 0.727268500 0.803866430
0.224075410 0.889979480 0.299296260
0.871998850 0.631975030 0.414287240
0.404405690 0.761833300 0.933165770
0.552665730 0.042036430 0.842207320
0.239593420 0.406784260 0.966528190
0.178957280 0.775012210 0.258690820
0.679652400 0.167976620 0.177510290
0.391678030 0.421169170 0.272366410
0.639080200 0.576718920 0.604088520
0.679784150 0.060933760 0.407991480
0.436456790 0.024367400 0.642471370
0.653787230 0.140422700 0.498637360
0.643821450 0.113275500 0.510620140
0.744347310 0.304626510 0.064089880
0.220574220 0.818638060 0.936086550
0.865212140 0.563960200 0.950104700
0.955006450 0.114584200 0.546997870
0.601068440 0.949800810 0.291754600
0.808867120 0.793152240 0.404912540
0.559644010 0.818657250 0.763872800
0.468411920 0.312255780 0.315526280
0.864356300 0.020706120 0.008822470
0.564431040 0.805017560 0.010217840
0.018033170 0.036616210 0.067439600
0.813320660 0.606285790 0.041767140
0.965486680 0.413578670 0.878886100
0.696800770 0.595101830 0.411453890
0.937976430 0.197940900 0.527042900
0.558738400 0.684274630 0.763690830
0.459422190 0.922437170 0.496316210
0.894324010 0.585464150 0.178546260
0.185548820 0.883619340 0.964461500
0.428915760 0.482793790 0.722309840
0.138963690 0.319889750 0.949956740
0.266037740 0.262711920 0.553081400
0.247330850 0.865937710 0.201250270
0.942023320 0.714814760 0.818616870
0.809546190 0.636959600 0.297005960
0.812801730 0.445115010 0.736650220
0.972789430 0.076513830 0.985934310
0.765900580 0.177623800 0.423732340
0.426765930 0.161579940 0.524911410
0.423628350 0.405946580 0.465106580
0.389059710 0.867285690 0.334517280
0.684863800 0.333209940 0.775745100
0.868487220 0.279873210 0.961854790
0.051443460 0.696849410 0.562713800
0.760376080 0.735277900 0.998047410
0.347710290 0.817193900 0.641013900
0.679096170 0.276852020 0.027668190
0.428873170 0.140116190 0.679265350
0.798351910 0.887076680 0.830337910
0.269022790 0.489175660 0.616421830
0.534460090 0.518755910 0.830123430
0.680791650 0.548068390 0.334869940
0.126783910 0.259785530 0.360586150
0.091815380 0.905436910 0.886354310
0.049207260 0.929077040 0.352033430
0.515625670 0.066709030 0.421974030
0.786083200 0.966522180 0.219118970
0.613506500 0.526371100 0.732901540
0.090960630 0.037175500 0.769299420
0.651215000 0.441057240 0.923406880
0.273553850 0.801218490 0.777506730
0.580507420 0.449257760 0.582767870
0.467537770 0.501278370 0.295194790
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
0.17064164 0.70519240 0.45011626
0.08922724 0.92788071 0.25848817
0.92995223 0.57971542 0.42757383
0.03332505 0.84789218 0.21842953
0.00184068 0.62761797 0.13095193
0.81232662 0.44855859 0.69762637
0.12166070 0.32277963 0.95957305
0.18126450 0.99680181 0.52440549
0.36162856 0.10844622 0.21152190
0.39286620 0.46382945 0.11368200
0.75590759 0.93899615 0.61506641
0.52115869 0.68025622 0.19363709
0.87971418 0.63958725 0.92254533
0.46428725 0.80830425 0.05491418
0.90432107 0.70134739 0.52345813
0.80153793 0.08594603 0.64108312
0.42379458 0.66606452 0.47317901
0.92718576 0.02625487 0.62566202
0.11127771 0.55175970 0.02188309
0.43599948 0.13686522 0.60295137
0.59979952 0.56529156 0.81032364
0.84935522 0.93172095 0.78006444
0.09465132 0.04330281 0.45630740
0.39293278 0.32270179 0.14561912
0.01075961 0.91033230 0.26671957
0.29262656 0.42431148 0.05764563
0.17475165 0.80041420 0.98064075
0.21405148 0.18662115 0.13224405
0.89742887 0.44155833 0.17646645
0.89660074 0.08382599 0.85219385
0.66193404 0.75376124 0.19982888
0.48093434 0.58046278 0.37527535
0.47413169 0.60275584 0.57050250
0.52818594 0.97125146 0.67667423
0.63221778 0.32383546 0.43202670
0.99586756 0.88137577 0.77764999
0.17475877 0.84988781 0.02902046
0.60870201 0.00660922 0.38877385
0.19079754 0.61891207 0.51798001
0.59026639 0.36642248 0.44444411
0.12666295 0.15789718 0.25543460
0.77140245 0.65788435 0.04536412
0.53038250 0.54281205 0.81076211
0.58064044 0.68758197 0.15394702
0.50052473 0.47936334 0.02789617
0.22337872 0.69807337 0.94873919
0.90772558 0.00494673 0.61919160
0.63111782 0.09415983 0.50817841
0.46218726 0.42982094 0.99478990
0.79005492 0.57067754 0.19349896
0.57918982 0.55643434 0.70462971
0.20500052 0.79858401 0.16831419
0.51028203 0.63149515 0.09582010
0.90312386 0.01460071 0.79548995
0.24455591 0.85466054 0.45633903
0.57229005 0.83565433 0.37744229
0.62029380 0.62868685 0.17435516
0.39479991 0.67706649 0.32244369
0.08491607 0.52490758 0.85890114
0.52644290 0.97670995 0.32865823
0.13762742 0.08366499 0.93334262
0.94757065 0.12918158 0.80812592
0.97372050 0.18156243 0.19661771
0.60647412 0.93690056 0.48780620
0.52319538 0.62375077 0.34395149
0.30474796 0.34856869 0.22691504
0.20608957 0.93839324 0.64377694
0.93872984 0.43140760 0.27717618
0.27960995 0.49152374 0.10958803
0.01292637 0.42202047 0.51970521
0.34080465 0.65036236 0.63357143
0.70222281 0.13375561 0.68951436
0.67061917 0.09131739 0.53710327
0.47212142 0.07789320 0.18085624
0.90296758 0.05179975 0.32705079
0.80078336 0.05531540 0.64503553
0.09665726 0.37303820 0.28165453
0.23663841 0.51770828 0.33652926
0.02874342 0.60701583 0.35101907
0.87575226 0.15520292 0.80810965
0.82464648 0.89501957 0.31386796
0.58930275 0.54438490 0.61609070
0.17343751 0.86574738 0.44365288
0.45957297 0.88571348 0.09766363
0.37768279 0.06379453 0.36017735
0.05415833 0.22838466 0.02533626
0.57412782 0.43738396 0.82238185
0.47977171 0.85441265 0.11347423
0.93526057 0.94951868 0.28529837
0.68405539 0.32358354 0.05769798
0.14206820 0.07097947 0.14528475
0.06209620 0.85425970 0.97979417
0.52722548 0.72726850 0.80386643
0.22407541 0.88997948 0.29929626
0.87199885 0.63197503 0.41428724
0.40440569 0.76183330 0.93316577
0.55266573 0.04203643 0.84220732
0.23959342 0.40678426 0.96652819
0.17895728 0.77501221 0.25869082
0.67965240 0.16797662 0.17751029
0.39167803 0.42116917 0.27236641
0.63908020 0.57671892 0.60408852
0.67978415 0.06093376 0.40799148
0.43645679 0.02436740 0.64247137
0.65378723 0.14042270 0.49863736
0.64382145 0.11327550 0.51062014
0.74434731 0.30462651 0.06408988
0.22057422 0.81863806 0.93608655
0.86521214 0.56396020 0.95010470
0.95500645 0.11458420 0.54699787
0.60106844 0.94980081 0.29175460
0.80886712 0.79315224 0.40491254
0.55964401 0.81865725 0.76387280
0.46841192 0.31225578 0.31552628
0.86435630 0.02070612 0.00882247
0.56443104 0.80501756 0.01021784
0.01803317 0.03661621 0.06743960
0.81332066 0.60628579 0.04176714
0.96548668 0.41357867 0.87888610
0.69680077 0.59510183 0.41145389
0.93797643 0.19794090 0.52704290
0.55873840 0.68427463 0.76369083
0.45942219 0.92243717 0.49631621
0.89432401 0.58546415 0.17854626
0.18554882 0.88361934 0.96446150
0.42891576 0.48279379 0.72230984
0.13896369 0.31988975 0.94995674
0.26603774 0.26271192 0.55308140
0.24733085 0.86593771 0.20125027
0.94202332 0.71481476 0.81861687
0.80954619 0.63695960 0.29700596
0.81280173 0.44511501 0.73665022
0.97278943 0.07651383 0.98593431
0.76590058 0.17762380 0.42373234
0.42676593 0.16157994 0.52491141
0.42362835 0.40594658 0.46510658
0.38905971 0.86728569 0.33451728
0.68486380 0.33320994 0.77574510
0.86848722 0.27987321 0.96185479
0.05144346 0.69684941 0.56271380
0.76037608 0.73527790 0.99804741
0.34771029 0.81719390 0.64101390
0.67909617 0.27685202 0.02766819
0.42887317 0.14011619 0.67926535
0.79835191 0.88707668 0.83033791
0.26902279 0.48917566 0.61642183
0.53446009 0.51875591 0.83012343
0.68079165 0.54806839 0.33486994
0.12678391 0.25978553 0.36058615
0.09181538 0.90543691 0.88635431
0.04920726 0.92907704 0.35203343
0.51562567 0.06670903 0.42197403
0.78608320 0.96652218 0.21911897
0.61350650 0.52637110 0.73290154
0.09096063 0.03717550 0.76929942
0.65121500 0.44105724 0.92340688
0.27355385 0.80121849 0.77750673
0.58050742 0.44925776 0.58276787
0.46753777 0.50127837 0.29519479
position of ions in cartesian coordinates (Angst):
4.35927610 0.25808993 10.77551235
-2.39633435 18.28593736 10.77551235
8.89724704 15.88222437 8.04127230
-0.54295470 18.88686561 9.40839232
6.54160983 11.07479839 8.04127230
10.24836913 12.27665488 8.04127230
9.57280809 14.07943963 9.40839232
8.39498948 11.67572664 6.67415227
7.89273192 7.46922890 8.04127230
7.21717088 9.27201365 9.40839232
3.00815401 3.86365942 10.77551235
1.83033541 1.45994643 8.04127230
5.53709471 2.66180292 8.04127230
3.68371506 2.06087468 6.67415227
10.59497610 0.25808993 8.04127230
1.98598600 17.68500911 6.67415227
5.19048774 14.68036787 8.04127230
-1.54746982 10.47387014 9.40839232
2.15928948 11.67572664 9.40839232
0.47921331 5.06551591 8.04127230
-0.19634773 6.86830066 9.40839232
11.09723366 4.46458767 6.67415227
-0.02304425 0.85901818 6.67415227
8.22168600 17.68500911 9.40839232
5.86604878 12.87758313 9.40839232
3.51041157 8.07015715 9.40839232
2.33259297 5.66644416 6.67415227
1.15477436 3.26273117 9.40839232
0.13260635 17.08408086 8.04127230
-1.04521226 14.68036787 10.77551235
-1.72077331 16.48315262 6.67415227
7.71942844 13.47851138 10.77551235
9.07055053 9.87294189 10.77551235
5.36379122 8.67108540 10.77551235
4.18597262 6.26737241 8.04127230
6.71491331 5.06551591 10.77551235
6.03935227 6.86830066 6.67415227
4.86153366 4.46458767 9.40839232
3.83936565 18.28593736 8.04127230
6.21265575 0.85901818 9.40839232
6.36830635 17.08408086 10.77551235
5.69274530 18.88686561 6.67415227
2.66154704 15.88222437 10.77551235
1.48372844 13.47851138 8.04127230
0.80816739 15.28129612 9.40839232
4.51492669 16.48315262 9.40839232
4.01266913 12.27665488 10.77551235
3.33710809 14.07943963 6.67415227
0.30590983 11.07479839 10.77551235
-0.36965122 12.87758313 6.67415227
-0.87190878 8.67108540 8.04127230
2.83485053 9.87294189 8.04127230
1.65703192 7.46922890 10.77551235
0.98147088 9.27201365 6.67415227
10.42167262 6.26737241 10.77551235
9.74611157 8.07015715 6.67415227
9.24385401 3.86365942 8.04127230
8.56829297 5.66644416 9.40839232
11.77279471 2.66180292 10.77551235
8.06603541 1.45994643 10.77551235
7.39047436 3.26273117 6.67415227
9.91941506 2.06087468 9.40839232
7.04386739 15.28129612 6.67415227
4.68823018 10.47387014 6.67415227
-0.02188651 13.56064106 14.73095484
-1.71618157 17.84287133 8.45954234
9.83034022 11.14775588 13.99320873
-2.16948702 16.30471558 7.14854323
-1.89055791 12.06890774 4.28566381
8.76326184 8.62564888 22.83121821
0.53317221 6.20695672 31.40394721
-0.77847826 19.16820367 17.16221847
4.17937804 2.08538870 6.92247722
3.48544457 8.91930299 3.72047081
6.56436643 18.05661795 20.12927840
4.42557853 13.08112570 6.33716104
9.02126110 12.29907345 30.19214101
3.32591267 15.54345140 1.79717637
9.13984600 13.48670265 17.13121422
9.73426349 1.65271671 20.98072727
3.25458015 12.80822351 15.48572946
11.48325730 0.50487338 20.47604093
-0.29444436 10.61017567 0.71616789
5.02024223 2.63187766 19.73278949
5.75684991 10.87038933 26.51946177
7.75197020 17.91671800 25.52916893
1.04841065 0.83270022 14.93357228
3.91655215 6.20545988 4.76567694
-2.64128028 17.50542060 8.72893137
2.35580034 8.15938413 1.88656853
-0.26094603 15.39172808 32.09342983
2.10054152 3.58866946 4.32795102
9.84594879 8.49103595 5.77521751
10.92629350 1.61194897 27.88974813
5.95713836 14.49460547 6.53979976
4.22817991 11.16212740 12.28163638
4.07537312 11.59081634 18.67083532
3.62601700 18.67687801 22.14551753
6.89731471 6.22726001 14.13893781
9.73267916 16.94859510 25.45015122
-0.41169490 16.34309095 0.94975259
7.57121572 0.12709334 12.72340179
0.49254166 11.90149586 16.95193179
6.24428066 7.04619580 14.54532239
1.09825932 3.03631602 8.35960815
7.61467706 12.65092126 1.48463156
4.95965917 10.43811501 26.53381157
5.14506410 13.22199770 5.03822412
4.78073665 9.21801510 0.91295796
0.65752357 13.42374422 31.04938747
11.30552695 0.09512415 20.26428349
7.58384347 1.81066565 16.63115482
4.45366213 8.26532941 32.55648906
8.11318006 10.97396013 6.33264046
5.52682244 10.70006761 23.06041652
0.12187971 15.35653407 5.50841850
4.43859659 12.14346476 3.13590441
11.21870352 0.28076733 26.03399959
0.44422181 16.43486914 14.93460743
4.58947246 16.06938535 12.35255382
5.81915947 12.08946198 5.70612132
2.85943265 13.01978814 10.55261464
-0.54134280 10.09381735 28.10925761
3.58763673 18.78184315 10.75599789
1.46132450 1.60885299 30.54550392
11.42367720 2.48412354 26.44753698
11.59010102 3.49139177 6.43470780
4.70711099 18.01632037 15.96443351
4.62325561 11.99454263 11.25650041
2.73789966 6.70287270 7.42624851
-0.29079585 18.04502417 21.06888792
10.39197777 8.29584042 9.07114484
1.98854481 9.45185599 3.58648746
-1.12546766 8.11532869 17.00839241
2.26745308 12.50627562 20.73489219
8.34990061 2.57208078 22.56573646
8.08514679 1.75600637 17.57777872
5.65053030 1.49786317 5.91888217
11.10334015 0.99609386 10.70339120
9.81824118 1.06369876 21.11007779
0.06811341 7.17341414 9.21770780
1.37279678 9.95537694 11.01359309
-1.49223022 11.67273469 11.48780110
10.44866613 2.98450620 26.44700452
7.55571467 17.21096133 10.27195673
5.68968179 10.46836045 20.16280034
-0.47652633 16.64806579 14.51942780
3.03110978 17.03200798 3.19623762
4.51573312 1.22674992 11.78752413
-0.02088064 4.39176939 0.82917978
5.82665910 8.41076405 26.91409080
3.37844791 16.43010229 3.71367113
8.76906755 18.25896308 9.33695975
7.54457034 6.22241567 1.88828179
1.55538351 1.36491419 4.75473401
-1.83008412 16.42716110 32.06572380
4.35790645 13.98515793 26.30813665
0.08111911 17.11404190 9.79506870
8.94824866 12.15269271 13.55837850
2.72078879 14.64982880 30.53971615
6.76435257 0.80834810 27.56291896
1.74784072 7.82234088 31.63156807
-0.13104905 14.90325533 8.46617447
7.96408123 3.23014067 5.80937926
3.60069128 8.09895844 8.91373550
6.21189466 11.09013408 19.77000499
8.29208208 1.17173816 13.35233717
5.36893464 0.46857789 21.02616053
7.72551415 2.70028694 16.31890488
7.68399469 2.17825433 16.71106532
8.35429216 5.85787759 2.09746950
0.25496374 15.74216751 30.63530452
9.07097598 10.84478767 31.09407652
11.56091727 2.20342024 17.90159929
4.60036365 18.26438836 9.54825279
7.66950228 15.25208274 13.25157270
4.48358021 15.74253653 24.99926513
4.88973103 6.00458620 10.32622857
10.71660328 0.39817256 0.28873298
4.58486656 15.48024933 0.33439925
0.11326150 0.70411888 2.20709579
8.29477215 11.65869623 1.36691319
10.78003078 7.95299537 28.76330539
6.87570422 11.44363199 13.46565146
11.09438691 3.80634490 17.24853299
4.88199859 13.15839853 24.99330979
2.91726427 17.73819366 16.24294060
9.36847941 11.25830226 5.84328345
-0.37997029 16.99173829 31.56393151
3.87721361 9.28398164 23.63903413
0.75777553 6.15138518 31.08923423
2.51689353 5.05187244 18.10069498
0.44444678 16.65172578 6.58631759
9.56898583 13.74567619 26.79087430
8.15417935 12.24854452 9.72011405
8.77968609 8.55942985 24.10835175
11.89876682 1.47133830 32.26667216
9.01030397 3.41565308 13.86748829
4.82973543 3.10713441 17.17877572
4.04556791 7.80623254 15.22154304
2.20789429 16.67764703 10.94774702
7.52530289 6.40752849 25.38780989
9.97795976 5.38187896 31.47862171
-1.48301816 13.40020783 18.41593453
7.24120137 14.13917632 32.66309759
1.84493155 15.71439674 20.97846191
7.62519937 5.32378237 0.90549685
4.92145545 2.69439285 22.23031711
7.25200125 17.05822191 27.17446878
1.86366705 9.40670311 20.17363723
5.08385601 9.97552256 27.16744949
6.81944604 10.53919287 10.95928853
0.78912544 4.99559882 11.80090293
-1.61547603 17.41128370 29.00771750
-2.21893418 17.86587640 11.52099806
6.22718808 1.28279490 13.80994408
6.85677576 18.58593535 7.17110653
6.04645783 10.12196041 23.98566870
1.02106384 0.71487386 25.17686212
6.77684488 8.48140014 30.22033696
0.96880357 15.40719434 25.44546275
5.87002020 8.63909371 19.07224408
4.30252741 9.63943464 9.66083989
--------------------------------------------------------------------------------------------------------
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 2095745. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30608. 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 2374 (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) : 0.1304217E+05 (-0.3822922E+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 = 262699.97821401
-Hartree energ DENC = -351380.53799655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.34752974
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.01366964
eigenvalues EBANDS = -5829.20752985
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13042.17276503 eV
energy without entropy = 13042.15909539 energy(sigma->0) = 13042.16820848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.9863863E+04 (-0.9553373E+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 = 262699.97821401
-Hartree energ DENC = -351380.53799655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.34752974
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.00805152
eigenvalues EBANDS = -15693.06526832
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3178.30940844 eV
energy without entropy = 3178.30135692 energy(sigma->0) = 3178.30672460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.2356898E+04 (-0.2268349E+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 = 262699.97821401
-Hartree energ DENC = -351380.53799655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.34752974
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.05945879
eigenvalues EBANDS = -18049.89584040
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 821.41132606 eV
energy without entropy = 821.47078484 energy(sigma->0) = 821.43114565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.3154983E+03 (-0.2873539E+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 = 262699.97821401
-Hartree energ DENC = -351380.53799655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.34752974
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.02503864
eigenvalues EBANDS = -18365.47860005
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.91306383 eV
energy without entropy = 505.88802519 energy(sigma->0) = 505.90471761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.2433959E+02 (-0.2208492E+02)
number of electron 1080.0002453 magnetization
augmentation part 328.3343862 magnetization
Broyden mixing:
rms(total) = 0.80309E+03 rms(broyden)= 0.80309E+03
rms(prec ) = 0.80310E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351380.53799655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.34752974
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.02037355
eigenvalues EBANDS = -18389.77278095
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 481.57347074 eV
energy without entropy = 481.59384429 energy(sigma->0) = 481.58026193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.6563713E+01 (-0.1847099E+03)
number of electron 1080.0002417 magnetization
augmentation part 305.2295066 magnetization
Broyden mixing:
rms(total) = 0.28872E+03 rms(broyden)= 0.28872E+03
rms(prec ) = 0.28879E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -353594.54001153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3287.04494790
PAW double counting = 70932920.51103488-70947543.77957626
entropy T*S EENTRO = -0.12114687
eigenvalues EBANDS = -16121.55370055
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 488.13718339 eV
energy without entropy = 488.25833025 energy(sigma->0) = 488.17756567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3860
total energy-change (2. order) :-0.6907373E+03 (-0.5057528E+03)
number of electron 1080.0002427 magnetization
augmentation part 323.3396923 magnetization
Broyden mixing:
rms(total) = 0.10630E+03 rms(broyden)= 0.10630E+03
rms(prec ) = 0.10667E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
1.4773 0.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351545.41303584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.46773711
PAW double counting = 120067391.23061219******************
entropy T*S EENTRO = 0.04133921
eigenvalues EBANDS = -18652.21196864
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.60015441 eV
energy without entropy = -202.64149362 energy(sigma->0) = -202.61393415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.3754925E+01 (-0.9361160E+03)
number of electron 1080.0002489 magnetization
augmentation part 330.1648880 magnetization
Broyden mixing:
rms(total) = 0.11729E+03 rms(broyden)= 0.11729E+03
rms(prec ) = 0.11822E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
1.4243 0.8065 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -354832.05188940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3244.36960793
PAW double counting = 142996503.61999315******************
entropy T*S EENTRO = -0.06147764
eigenvalues EBANDS = -15330.61680761
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.84522976 eV
energy without entropy = -198.78375212 energy(sigma->0) = -198.82473721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.9305518E+03 (-0.2892708E+03)
number of electron 1080.0002493 magnetization
augmentation part 324.3722068 magnetization
Broyden mixing:
rms(total) = 0.11660E+03 rms(broyden)= 0.11660E+03
rms(prec ) = 0.11675E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
1.3101 0.8609 0.6277 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -352121.32798327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.59957348
PAW double counting = 139477189.56435153******************
entropy T*S EENTRO = -0.04591390
eigenvalues EBANDS = -17164.05213896
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.70652946 eV
energy without entropy = 731.75244336 energy(sigma->0) = 731.72183409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.4682341E+04 (-0.2640907E+04)
number of electron 1080.0002702 magnetization
augmentation part 338.3771934 magnetization
Broyden mixing:
rms(total) = 0.15458E+03 rms(broyden)= 0.15458E+03
rms(prec ) = 0.15911E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.2718 0.9030 0.6618 0.6618 0.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -361408.99630460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3274.19251280
PAW double counting = 129161555.00400250******************
entropy T*S EENTRO = 0.00818014
eigenvalues EBANDS = -12445.17427948
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3950.63449481 eV
energy without entropy = -3950.64267495 energy(sigma->0) = -3950.63722152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.5591318E+03 (-0.5903132E+03)
number of electron 1080.0002696 magnetization
augmentation part 339.1346603 magnetization
Broyden mixing:
rms(total) = 0.15026E+03 rms(broyden)= 0.15026E+03
rms(prec ) = 0.15500E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
0.6231 1.2092 1.0370 0.5540 0.5540 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -359842.88424442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3272.42308945
PAW double counting = 126973890.44298968******************
entropy T*S EENTRO = 0.01768573
eigenvalues EBANDS = -13465.73645866
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3391.50264795 eV
energy without entropy = -3391.52033368 energy(sigma->0) = -3391.50854319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.2116987E+04 (-0.1267565E+03)
number of electron 1080.0002739 magnetization
augmentation part 341.0237513 magnetization
Broyden mixing:
rms(total) = 0.16169E+03 rms(broyden)= 0.16169E+03
rms(prec ) = 0.16814E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
1.2202 1.0308 0.5361 0.5361 0.3398 0.3398 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -362029.90423658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3279.70321741
PAW double counting = 129174535.83080277******************
entropy T*S EENTRO = 0.08765631
eigenvalues EBANDS = -13393.97470779
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5508.48945735 eV
energy without entropy = -5508.57711366 energy(sigma->0) = -5508.51867612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.4764034E+03 (-0.6185058E+02)
number of electron 1080.0002708 magnetization
augmentation part 341.5943216 magnetization
Broyden mixing:
rms(total) = 0.17046E+03 rms(broyden)= 0.17046E+03
rms(prec ) = 0.17624E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
1.5078 1.1681 1.1681 0.8911 0.4841 0.4841 0.2268 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -361209.26716373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3274.69560294
PAW double counting = 130441755.30142014******************
entropy T*S EENTRO = 0.01289662
eigenvalues EBANDS = -13743.94110375
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5032.08603583 eV
energy without entropy = -5032.09893245 energy(sigma->0) = -5032.09033470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1836448E+04 (-0.1859247E+03)
number of electron 1080.0002696 magnetization
augmentation part 334.6527487 magnetization
Broyden mixing:
rms(total) = 0.10053E+03 rms(broyden)= 0.10053E+03
rms(prec ) = 0.10707E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
1.5172 1.5172 1.4976 0.7576 0.5903 0.5903 0.3083 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -358801.69802675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3307.87949971
PAW double counting = 127166737.08407156******************
entropy T*S EENTRO = 0.01844459
eigenvalues EBANDS = -14339.98040935
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3195.63821108 eV
energy without entropy = -3195.65665567 energy(sigma->0) = -3195.64435928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.3500857E+04 (-0.2970026E+04)
number of electron 1080.0002446 magnetization
augmentation part 317.7303304 magnetization
Broyden mixing:
rms(total) = 0.65880E+02 rms(broyden)= 0.65879E+02
rms(prec ) = 0.66351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7336
1.7220 1.3093 1.3093 0.8562 0.6092 0.6092 0.2991 0.2555 0.2555 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -352029.72385246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3294.47711643
PAW double counting = 125538449.16726504******************
entropy T*S EENTRO = -0.01400674
eigenvalues EBANDS = -17671.93395306
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.21922824 eV
energy without entropy = 305.23323498 energy(sigma->0) = 305.22389715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.7730459E+03 (-0.8298651E+03)
number of electron 1080.0002330 magnetization
augmentation part 311.7386315 magnetization
Broyden mixing:
rms(total) = 0.12565E+03 rms(broyden)= 0.12564E+03
rms(prec ) = 0.12598E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
1.8917 1.0896 1.0896 1.1470 0.5093 0.5093 0.3413 0.2521 0.2521 0.1420
0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -352072.49286638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.67480676
PAW double counting = 126248250.22412914******************
entropy T*S EENTRO = -0.04863142
eigenvalues EBANDS = -18394.45334777
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -467.82664892 eV
energy without entropy = -467.77801749 energy(sigma->0) = -467.81043844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1189221E+03 (-0.9350969E+02)
number of electron 1080.0002265 magnetization
augmentation part 308.7795329 magnetization
Broyden mixing:
rms(total) = 0.17212E+03 rms(broyden)= 0.17212E+03
rms(prec ) = 0.17248E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
1.6974 1.1178 1.1178 1.0974 0.5102 0.5102 0.3453 0.2541 0.2541 0.1578
0.1578 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351006.19683722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3287.51857276
PAW double counting = 129139851.00327702******************
entropy T*S EENTRO = -0.07503585
eigenvalues EBANDS = -19348.72715824
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.90458394 eV
energy without entropy = -348.82954810 energy(sigma->0) = -348.87957199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.8514738E+02 (-0.3179584E+02)
number of electron 1080.0002267 magnetization
augmentation part 308.7006885 magnetization
Broyden mixing:
rms(total) = 0.17497E+03 rms(broyden)= 0.17497E+03
rms(prec ) = 0.17535E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
1.7782 1.1520 1.0456 1.0456 0.5201 0.5201 0.3514 0.1835 0.1835 0.2453
0.2453 0.1820 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350787.63629950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3279.38796235
PAW double counting = 129005899.43843594******************
entropy T*S EENTRO = -0.05195444
eigenvalues EBANDS = -19483.07968228
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.75720045 eV
energy without entropy = -263.70524601 energy(sigma->0) = -263.73988230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.5834452E+02 (-0.7620052E+01)
number of electron 1080.0002238 magnetization
augmentation part 307.7412449 magnetization
Broyden mixing:
rms(total) = 0.17660E+03 rms(broyden)= 0.17660E+03
rms(prec ) = 0.17699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
1.8849 1.1784 0.9587 0.9587 0.5316 0.5316 0.2448 0.2448 0.3456 0.2591
0.2591 0.2655 0.2655 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350561.75047672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3278.33494496
PAW double counting = 129009597.02564478******************
entropy T*S EENTRO = 0.06589368
eigenvalues EBANDS = -19767.02939704
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -322.10171598 eV
energy without entropy = -322.16760966 energy(sigma->0) = -322.12368054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.3442922E+02 (-0.3908261E+01)
number of electron 1080.0002244 magnetization
augmentation part 306.7682271 magnetization
Broyden mixing:
rms(total) = 0.17822E+03 rms(broyden)= 0.17822E+03
rms(prec ) = 0.17867E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5437
1.8984 1.1627 0.9554 0.9554 0.5332 0.5332 0.2527 0.2527 0.3458 0.2567
0.2567 0.2663 0.2663 0.1430 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350155.16635421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3275.34775649
PAW double counting = 129218305.50267306******************
entropy T*S EENTRO = 0.03844309
eigenvalues EBANDS = -20201.53311869
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.53094059 eV
energy without entropy = -356.56938368 energy(sigma->0) = -356.54375495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.6200103E+02 (-0.2461110E+01)
number of electron 1080.0002246 magnetization
augmentation part 308.0776920 magnetization
Broyden mixing:
rms(total) = 0.18356E+03 rms(broyden)= 0.18356E+03
rms(prec ) = 0.18394E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5127
1.9110 1.1588 0.9548 0.9548 0.5329 0.5329 0.2549 0.2549 0.3450 0.2640
0.2640 0.2568 0.2568 0.1454 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350242.97749131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3272.43279906
PAW double counting = 129738024.40105197******************
entropy T*S EENTRO = 0.00737244
eigenvalues EBANDS = -20044.46189781
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.52991128 eV
energy without entropy = -294.53728372 energy(sigma->0) = -294.53236876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.5101096E+02 (-0.3089998E+02)
number of electron 1080.0002222 magnetization
augmentation part 307.0335646 magnetization
Broyden mixing:
rms(total) = 0.18572E+03 rms(broyden)= 0.18571E+03
rms(prec ) = 0.18611E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
1.9116 1.1585 0.9548 0.9548 0.5328 0.5328 0.2550 0.2550 0.3451 0.2641
0.2641 0.2568 0.2568 0.1455 0.0640 0.0640 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350253.98940037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3273.43052314
PAW double counting = 130330963.55536728******************
entropy T*S EENTRO = 0.09109276
eigenvalues EBANDS = -20084.37092357
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.54087509 eV
energy without entropy = -345.63196785 energy(sigma->0) = -345.57123934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.5702797E+02 (-0.1711877E+03)
number of electron 1080.0002244 magnetization
augmentation part 307.9225884 magnetization
Broyden mixing:
rms(total) = 0.18293E+03 rms(broyden)= 0.18292E+03
rms(prec ) = 0.18332E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4908
1.9510 1.1689 0.9518 0.9518 0.5383 0.5383 0.2721 0.2721 0.2534 0.2534
0.3462 0.2606 0.2606 0.2625 0.2625 0.1471 0.1416 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350255.12951954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3275.86612092
PAW double counting = 130333405.35914084******************
entropy T*S EENTRO = 0.02700009
eigenvalues EBANDS = -20028.53831438
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.51290792 eV
energy without entropy = -288.53990801 energy(sigma->0) = -288.52190795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.6249690E+02 (-0.9350063E+01)
number of electron 1080.0002300 magnetization
augmentation part 307.9108706 magnetization
Broyden mixing:
rms(total) = 0.17829E+03 rms(broyden)= 0.17829E+03
rms(prec ) = 0.17870E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
1.8853 1.1267 0.9595 0.9595 0.5653 0.5653 0.3257 0.3257 0.3625 0.3625
0.3489 0.2680 0.2680 0.2564 0.2564 0.1589 0.1366 0.1366 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350170.21303230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3274.95607655
PAW double counting = 130708147.35282889******************
entropy T*S EENTRO = -0.08624647
eigenvalues EBANDS = -20175.86255288
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.00981146 eV
energy without entropy = -350.92356499 energy(sigma->0) = -350.98106264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.9380336E+02 (-0.9535948E+01)
number of electron 1080.0002236 magnetization
augmentation part 306.0474300 magnetization
Broyden mixing:
rms(total) = 0.18051E+03 rms(broyden)= 0.18051E+03
rms(prec ) = 0.18097E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4907
1.9096 1.1012 0.9771 0.9771 0.4565 0.5634 0.5634 0.4473 0.4473 0.3032
0.3543 0.2707 0.2707 0.2615 0.2615 0.1773 0.1773 0.1653 0.1262 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350014.49442134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3277.29416635
PAW double counting = 131091301.11309414******************
entropy T*S EENTRO = -0.03188040
eigenvalues EBANDS = -20427.16134007
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81317241 eV
energy without entropy = -444.78129202 energy(sigma->0) = -444.80254561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.5413786E+02 (-0.5113459E+01)
number of electron 1080.0002239 magnetization
augmentation part 308.2621193 magnetization
Broyden mixing:
rms(total) = 0.18459E+03 rms(broyden)= 0.18459E+03
rms(prec ) = 0.18501E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
1.9420 1.0757 0.9968 0.9968 0.5240 0.4866 0.4866 0.5582 0.5582 0.2948
0.3527 0.2794 0.2794 0.2641 0.2641 0.1816 0.1816 0.1612 0.1181 0.1181
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350096.75706296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3276.24696554
PAW double counting = 132075826.88202058******************
entropy T*S EENTRO = 0.05139411
eigenvalues EBANDS = -20395.82970887
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.95103563 eV
energy without entropy = -499.00242974 energy(sigma->0) = -498.96816700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.7579891E+01 (-0.6191524E+01)
number of electron 1080.0002241 magnetization
augmentation part 308.1731352 magnetization
Broyden mixing:
rms(total) = 0.18242E+03 rms(broyden)= 0.18242E+03
rms(prec ) = 0.18283E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4763
1.9557 1.0753 1.0031 1.0031 0.5871 0.5226 0.5226 0.5571 0.5571 0.2912
0.3518 0.2835 0.2835 0.2644 0.2644 0.1823 0.1823 0.1662 0.1478 0.1478
0.1267 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350062.71231441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3276.28593641
PAW double counting = 132866034.54351793******************
entropy T*S EENTRO = -0.13919789
eigenvalues EBANDS = -20435.87303769
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.53092627 eV
energy without entropy = -506.39172838 energy(sigma->0) = -506.48452697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1297796E+02 (-0.4362155E+01)
number of electron 1080.0002239 magnetization
augmentation part 308.2646687 magnetization
Broyden mixing:
rms(total) = 0.18210E+03 rms(broyden)= 0.18210E+03
rms(prec ) = 0.18252E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
1.9399 1.0836 0.9898 0.9898 0.6836 0.5795 0.5795 0.5585 0.5585 0.2889
0.3268 0.3268 0.3592 0.2619 0.2619 0.2589 0.2589 0.1960 0.1960 0.1680
0.1348 0.1232 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350062.13110822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3276.08160337
PAW double counting = 133418252.78430055******************
entropy T*S EENTRO = 0.04604721
eigenvalues EBANDS = -20422.89407765
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.55296233 eV
energy without entropy = -493.59900954 energy(sigma->0) = -493.56831140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4796
total energy-change (2. order) :-0.8115031E+05 (-0.7808160E+05)
number of electron 1080.0002075 magnetization
augmentation part 306.8623066 magnetization
Broyden mixing:
rms(total) = 0.11829E+03 rms(broyden)= 0.11828E+03
rms(prec ) = 0.11881E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
1.8139 1.1349 0.9987 0.9987 0.7043 0.5988 0.5988 0.5625 0.5625 0.2887
0.3467 0.3467 0.3576 0.2638 0.2638 0.2585 0.2585 0.1965 0.1965 0.1687
0.1340 0.1217 0.0030 0.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349973.25861923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3270.88163737
PAW double counting = 134668045.51110882******************
entropy T*S EENTRO = 0.00786574
eigenvalues EBANDS = -101655.94200666
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81643.86582459 eV
energy without entropy = -81643.87369033 energy(sigma->0) = -81643.86844650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3100
total energy-change (2. order) : 0.7557830E+05 (-0.7345166E+04)
number of electron 1080.0002296 magnetization
augmentation part 310.4713335 magnetization
Broyden mixing:
rms(total) = 0.13083E+03 rms(broyden)= 0.13081E+03
rms(prec ) = 0.13129E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4566
1.5680 1.2867 0.9802 0.9802 0.7387 0.6261 0.6261 0.5619 0.5619 0.2885
0.4084 0.4084 0.3573 0.2622 0.2622 0.2651 0.2651 0.1986 0.1986 0.1615
0.1534 0.1264 0.0030 0.0629 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349995.98298417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3274.45082387
PAW double counting = 134169356.01257394******************
entropy T*S EENTRO = -0.09768207
eigenvalues EBANDS = -26053.51718516
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6065.56882225 eV
energy without entropy = -6065.47114018 energy(sigma->0) = -6065.53626156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.5898241E+04 (-0.9323046E+03)
number of electron 1080.0002388 magnetization
augmentation part 310.4616790 magnetization
Broyden mixing:
rms(total) = 0.15415E+03 rms(broyden)= 0.15414E+03
rms(prec ) = 0.15452E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4616
1.4158 1.4158 0.8344 0.8497 0.8497 0.7102 0.7102 0.6033 0.6033 0.5296
0.5296 0.2882 0.3284 0.2825 0.2825 0.2625 0.2625 0.2033 0.2033 0.1943
0.1943 0.1739 0.1277 0.0030 0.0713 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350082.54802356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3269.78025261
PAW double counting = 133237927.55977689******************
entropy T*S EENTRO = -0.01603494
eigenvalues EBANDS = -20041.70223539
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.32787524 eV
energy without entropy = -167.31184030 energy(sigma->0) = -167.32253026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.1557617E+03 (-0.4959354E+02)
number of electron 1080.0002307 magnetization
augmentation part 313.1189876 magnetization
Broyden mixing:
rms(total) = 0.15329E+03 rms(broyden)= 0.15329E+03
rms(prec ) = 0.15355E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
1.7467 1.2403 0.8802 0.8862 0.8862 0.7541 0.7541 0.5989 0.5989 0.5624
0.5624 0.2882 0.3454 0.2805 0.2805 0.2597 0.2597 0.2398 0.2398 0.2077
0.2077 0.1706 0.1706 0.1273 0.0030 0.0701 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349929.89214271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.85911750
PAW double counting = 135309748.71539235******************
entropy T*S EENTRO = 0.02243026
eigenvalues EBANDS = -20018.44582880
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.56617318 eV
energy without entropy = -11.58860344 energy(sigma->0) = -11.57364993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.5391018E+02 (-0.2543633E+02)
number of electron 1080.0002229 magnetization
augmentation part 312.8344091 magnetization
Broyden mixing:
rms(total) = 0.14222E+03 rms(broyden)= 0.14222E+03
rms(prec ) = 0.14251E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4724
2.0489 0.8969 1.1637 0.7834 0.7834 0.8525 0.8525 0.6522 0.6522 0.5631
0.5631 0.2882 0.3345 0.2543 0.2543 0.2714 0.2714 0.2740 0.2740 0.2023
0.2023 0.1764 0.1699 0.1699 0.1278 0.0030 0.0704 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349801.67742259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.78273011
PAW double counting = 137649768.09268126******************
entropy T*S EENTRO = 0.16715289
eigenvalues EBANDS = -20195.25916529
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.47634984 eV
energy without entropy = -65.64350274 energy(sigma->0) = -65.53206747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.1249462E+03 (-0.1419190E+02)
number of electron 1080.0002306 magnetization
augmentation part 315.0112671 magnetization
Broyden mixing:
rms(total) = 0.13938E+03 rms(broyden)= 0.13938E+03
rms(prec ) = 0.13959E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4561
2.0498 0.8969 1.1631 0.7834 0.7834 0.8528 0.8528 0.6521 0.6521 0.5631
0.5631 0.2882 0.3344 0.2715 0.2715 0.2740 0.2740 0.2542 0.2542 0.2022
0.2022 0.1764 0.1698 0.1698 0.1278 0.0030 0.0010 0.0704 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349906.68593524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3250.00600487
PAW double counting = 139288436.27149281******************
entropy T*S EENTRO = 0.06601721
eigenvalues EBANDS = -19949.93692681
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.46988388 eV
energy without entropy = 59.40386667 energy(sigma->0) = 59.44787814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.5592556E+02 (-0.6368269E+01)
number of electron 1080.0002293 magnetization
augmentation part 316.0146643 magnetization
Broyden mixing:
rms(total) = 0.13092E+03 rms(broyden)= 0.13092E+03
rms(prec ) = 0.13113E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
2.0409 0.8978 1.1730 0.7855 0.7855 0.8521 0.8521 0.6522 0.6522 0.5611
0.5611 0.2882 0.3358 0.2547 0.2547 0.2744 0.2744 0.2716 0.2716 0.2020
0.2020 0.1761 0.1694 0.1694 0.0524 0.1279 0.0030 0.0704 0.0704 0.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349949.97940069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3249.53909657
PAW double counting = 139368167.77629277******************
entropy T*S EENTRO = -0.16725584
eigenvalues EBANDS = -19896.14018470
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.39543943 eV
energy without entropy = 115.56269528 energy(sigma->0) = 115.45119138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.9663916E+02 (-0.4306358E+02)
number of electron 1080.0002325 magnetization
augmentation part 315.6636273 magnetization
Broyden mixing:
rms(total) = 0.11084E+04 rms(broyden)= 0.11084E+04
rms(prec ) = 0.11084E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4302
2.0291 0.8978 1.1751 0.7855 0.7855 0.8527 0.8527 0.6517 0.6517 0.5628
0.5628 0.2882 0.3363 0.2714 0.2714 0.2740 0.2740 0.2551 0.2551 0.2021
0.2021 0.1759 0.1691 0.1691 0.1279 0.0538 0.0704 0.0704 0.0585 0.0030
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349977.52005280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3249.86509188
PAW double counting = 139367632.80745235******************
entropy T*S EENTRO = 0.02757283
eigenvalues EBANDS = -19917.57693794
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.75628381 eV
energy without entropy = 18.72871098 energy(sigma->0) = 18.74709287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1155939E+03 (-0.4571564E+02)
number of electron 1080.0002306 magnetization
augmentation part 316.7788579 magnetization
Broyden mixing:
rms(total) = 0.13160E+04 rms(broyden)= 0.13160E+04
rms(prec ) = 0.13160E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4167
2.0292 0.8978 1.1751 0.7855 0.7855 0.8527 0.8527 0.6517 0.6517 0.5628
0.5628 0.2882 0.3363 0.2714 0.2714 0.2740 0.2740 0.2551 0.2551 0.2021
0.2021 0.1759 0.1691 0.1691 0.1279 0.0538 0.0704 0.0704 0.0584 0.0030
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349979.47720553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3250.60896497
PAW double counting = 139360793.48599398******************
entropy T*S EENTRO = 0.02151482
eigenvalues EBANDS = -20031.81205876
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83764200 eV
energy without entropy = -96.85915682 energy(sigma->0) = -96.84481360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.1868940E+03 (-0.1769184E+03)
number of electron 1080.0002339 magnetization
augmentation part 316.3637661 magnetization
Broyden mixing:
rms(total) = 0.13061E+03 rms(broyden)= 0.13061E+03
rms(prec ) = 0.13080E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4055
2.0338 0.8980 1.1748 0.7857 0.7857 0.8527 0.8527 0.6503 0.6503 0.5629
0.5629 0.2882 0.3363 0.2741 0.2741 0.2713 0.2713 0.2550 0.2550 0.2020
0.2020 0.1759 0.1689 0.1689 0.0699 0.1278 0.0704 0.0704 0.0425 0.0425
0.0005 0.0005 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349980.75554288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3251.16637701
PAW double counting = 139355590.16951758******************
entropy T*S EENTRO = 0.03322066
eigenvalues EBANDS = -19845.52390678
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.05632921 eV
energy without entropy = 90.02310855 energy(sigma->0) = 90.04525566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3580
total energy-change (2. order) : 0.1773042E+02 (-0.2201595E+02)
number of electron 1080.0002303 magnetization
augmentation part 317.5640489 magnetization
Broyden mixing:
rms(total) = 0.12827E+03 rms(broyden)= 0.12827E+03
rms(prec ) = 0.12843E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4008
2.0375 1.1753 0.8972 0.7849 0.7849 0.8537 0.8537 0.6507 0.6507 0.5620
0.5620 0.2882 0.3362 0.2744 0.2744 0.2710 0.2710 0.2553 0.2553 0.2017
0.2017 0.1760 0.1680 0.1680 0.1065 0.1065 0.1276 0.0948 0.0948 0.0703
0.0703 0.0030 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350293.51658698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3249.62751911
PAW double counting = 138821108.89427462******************
entropy T*S EENTRO = 0.00510365
eigenvalues EBANDS = -19509.06833240
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.78674887 eV
energy without entropy = 107.78164523 energy(sigma->0) = 107.78504766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.3133421E+02 (-0.1018095E+02)
number of electron 1080.0002294 magnetization
augmentation part 315.4477401 magnetization
Broyden mixing:
rms(total) = 0.12787E+03 rms(broyden)= 0.12787E+03
rms(prec ) = 0.12808E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4083
2.0614 1.1921 0.9122 0.7947 0.7947 0.8409 0.8409 0.6395 0.6395 0.5543
0.5543 0.2881 0.2657 0.2413 0.2413 0.3388 0.2771 0.2771 0.2762 0.2762
0.2501 0.2501 0.2017 0.2017 0.1791 0.1790 0.1790 0.1380 0.1380 0.1222
0.0703 0.0703 0.0030 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350162.40409065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.56072716
PAW double counting = 138926852.65521717******************
entropy T*S EENTRO = -0.01175561
eigenvalues EBANDS = -19676.70753909
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.45253907 eV
energy without entropy = 76.46429469 energy(sigma->0) = 76.45645761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3748
total energy-change (2. order) :-0.3526700E+04 (-0.3220274E+04)
number of electron 1080.0002051 magnetization
augmentation part 316.5560547 magnetization
Broyden mixing:
rms(total) = 0.13081E+04 rms(broyden)= 0.13081E+04
rms(prec ) = 0.13082E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3969
2.0611 1.1922 0.9122 0.7947 0.7947 0.8409 0.8409 0.6395 0.6395 0.5543
0.5543 0.2881 0.2657 0.2413 0.2413 0.3388 0.2771 0.2771 0.2762 0.2762
0.2501 0.2501 0.2017 0.2017 0.1791 0.1790 0.1790 0.1380 0.1380 0.1222
0.0703 0.0703 0.0030 0.0005 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350185.95351376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.40273838
PAW double counting = 138812346.50838569******************
entropy T*S EENTRO = 0.08294333
eigenvalues EBANDS = -23171.28015650
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3450.24771850 eV
energy without entropy = -3450.33066182 energy(sigma->0) = -3450.27536627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.3589318E+04 (-0.3290540E+03)
number of electron 1080.0002249 magnetization
augmentation part 315.3010037 magnetization
Broyden mixing:
rms(total) = 0.12390E+03 rms(broyden)= 0.12390E+03
rms(prec ) = 0.12413E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3875
1.9994 1.2063 0.9076 0.7936 0.7936 0.8507 0.8507 0.6446 0.6446 0.5526
0.5526 0.2881 0.3386 0.2256 0.2256 0.2765 0.2765 0.2768 0.2768 0.2506
0.2506 0.1930 0.1488 0.2017 0.2017 0.1784 0.1781 0.1781 0.1389 0.1389
0.1209 0.0703 0.0703 0.0334 0.0030 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350189.05836557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.93664415
PAW double counting = 138421106.52663618******************
entropy T*S EENTRO = 0.18908307
eigenvalues EBANDS = -19584.55339710
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 139.07049059 eV
energy without entropy = 138.88140752 energy(sigma->0) = 139.00746290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.9896209E+02 (-0.5304669E+02)
number of electron 1080.0002378 magnetization
augmentation part 315.0042997 magnetization
Broyden mixing:
rms(total) = 0.13126E+03 rms(broyden)= 0.13126E+03
rms(prec ) = 0.13151E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3992
2.0197 1.3025 0.9266 0.7719 0.7719 0.7655 0.7655 0.6863 0.6863 0.5552
0.5552 0.3861 0.2882 0.3611 0.3611 0.3366 0.2764 0.2764 0.2775 0.2775
0.2527 0.2527 0.2323 0.2323 0.2026 0.2026 0.2116 0.1718 0.1718 0.1389
0.1389 0.1169 0.0703 0.0703 0.0523 0.0030 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350098.54060189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3251.92879529
PAW double counting = 136153369.74164516******************
entropy T*S EENTRO = 0.08222165
eigenvalues EBANDS = -19757.75948227
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.10839604 eV
energy without entropy = 40.02617439 energy(sigma->0) = 40.08098882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.3466336E+02 (-0.1216412E+02)
number of electron 1080.0002297 magnetization
augmentation part 315.8929267 magnetization
Broyden mixing:
rms(total) = 0.13247E+03 rms(broyden)= 0.13247E+03
rms(prec ) = 0.13268E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3922
1.9731 1.3127 0.9080 0.7899 0.7899 0.7761 0.7761 0.6700 0.6700 0.5491
0.5491 0.2882 0.3178 0.3178 0.3265 0.3265 0.3369 0.2772 0.2772 0.2775
0.2775 0.2523 0.2523 0.2294 0.2173 0.2173 0.2044 0.2044 0.1690 0.1690
0.1392 0.1392 0.1171 0.0703 0.0703 0.0527 0.0030 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350315.23560979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3251.58141043
PAW double counting = 136485321.87077734******************
entropy T*S EENTRO = 0.00958106
eigenvalues EBANDS = -19505.64496683
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.77175720 eV
energy without entropy = 74.76217614 energy(sigma->0) = 74.76856352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.6852823E+01 (-0.7200527E+01)
number of electron 1080.0002195 magnetization
augmentation part 315.1026449 magnetization
Broyden mixing:
rms(total) = 0.18061E+03 rms(broyden)= 0.18061E+03
rms(prec ) = 0.18078E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3814
1.9344 1.3271 0.9083 0.7872 0.7872 0.7671 0.7671 0.6751 0.6751 0.5587
0.5587 0.2882 0.3087 0.3087 0.3230 0.3230 0.3372 0.2764 0.2764 0.2763
0.2763 0.2539 0.2539 0.2262 0.2181 0.2181 0.2042 0.2042 0.1693 0.1693
0.1389 0.1389 0.1172 0.0703 0.0703 0.0527 0.0079 0.0030 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350091.22707951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.83584924
PAW double counting = 137049060.54340252******************
entropy T*S EENTRO = 0.03615314
eigenvalues EBANDS = -19738.37551115
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.91893386 eV
energy without entropy = 67.88278071 energy(sigma->0) = 67.90688281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.1686366E+06 (-0.1389019E+06)
number of electron 1080.0010281 magnetization
augmentation part 320.8288408 magnetization
Broyden mixing:
rms(total) = 0.10159E+04 rms(broyden)= 0.10159E+04
rms(prec ) = 0.10159E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3714
1.9302 1.3318 0.9097 0.7861 0.7861 0.7652 0.7652 0.6760 0.6760 0.5594
0.5594 0.2882 0.2905 0.2905 0.3171 0.3171 0.3373 0.2766 0.2766 0.2762
0.2762 0.2538 0.2538 0.2265 0.2163 0.2163 0.2046 0.2046 0.1693 0.1693
0.1389 0.1389 0.1172 0.0299 0.0703 0.0703 0.0528 0.0030 0.0003 0.0005
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350087.00192301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.48977189
PAW double counting = 137071015.30702540******************
entropy T*S EENTRO = 0.02077483
eigenvalues EBANDS = -186326.84072638
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168568.63986040 eV
energy without entropy = -168568.66063523 energy(sigma->0) = -168568.64678535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.1669766E+06 (-0.8832543E+03)
number of electron 1079.9994678 magnetization
augmentation part 322.8368708 magnetization
Broyden mixing:
rms(total) = 0.10079E+04 rms(broyden)= 0.10079E+04
rms(prec ) = 0.10079E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
1.6524 1.6524 0.9135 0.7781 0.7781 0.6783 0.6783 0.6909 0.6909 0.5919
0.5919 0.3365 0.2882 0.3060 0.3060 0.3372 0.2816 0.2816 0.2712 0.2712
0.2587 0.2587 0.2320 0.2061 0.2061 0.2073 0.2073 0.1055 0.1344 0.1344
0.1689 0.1689 0.1386 0.1386 0.1173 0.0703 0.0703 0.0528 0.0030 0.0005
0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350074.36066610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3255.96181720
PAW double counting = 136892968.39406806******************
entropy T*S EENTRO = -0.04268043
eigenvalues EBANDS = -21386.68086374
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1592.06964408 eV
energy without entropy = -1592.02696365 energy(sigma->0) = -1592.05541727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.1907629E+04 (-0.8119160E+03)
number of electron 1080.0004800 magnetization
augmentation part 316.1243575 magnetization
Broyden mixing:
rms(total) = 0.12584E+03 rms(broyden)= 0.12583E+03
rms(prec ) = 0.12606E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
1.6840 1.6008 0.8920 0.7962 0.7962 0.6891 0.6891 0.6463 0.6463 0.6247
0.6247 0.3804 0.3804 0.2882 0.3651 0.3651 0.3266 0.2850 0.2850 0.2747
0.2747 0.2636 0.2636 0.2332 0.2332 0.2018 0.2018 0.2073 0.1740 0.1740
0.0687 0.0687 0.1398 0.1312 0.1312 0.1188 0.0703 0.0703 0.0529 0.0030
0.0005 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350131.85394662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3256.20771376
PAW double counting = 132883389.16873087******************
entropy T*S EENTRO = -0.04608526
eigenvalues EBANDS = -19475.22647556
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.55900093 eV
energy without entropy = 315.60508619 energy(sigma->0) = 315.57436268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3724
total energy-change (2. order) :-0.7782987E+02 (-0.1696591E+03)
number of electron 1080.0001857 magnetization
augmentation part 314.8637841 magnetization
Broyden mixing:
rms(total) = 0.14574E+03 rms(broyden)= 0.14574E+03
rms(prec ) = 0.14594E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3779
1.9783 1.3725 0.8385 0.8413 0.8413 0.7133 0.7133 0.6758 0.6758 0.5017
0.5017 0.5896 0.5896 0.4521 0.4521 0.2882 0.3248 0.2972 0.2972 0.2721
0.2721 0.2684 0.2684 0.2515 0.2515 0.2503 0.2003 0.2003 0.1965 0.1965
0.0659 0.0659 0.1664 0.1664 0.1385 0.1385 0.1176 0.0703 0.0703 0.0529
0.0030 0.0005 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350239.35144739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.36980858
PAW double counting = 133058889.37475191******************
entropy T*S EENTRO = -0.04413205
eigenvalues EBANDS = -19419.17777004
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.72912947 eV
energy without entropy = 237.77326151 energy(sigma->0) = 237.74384015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.5104526E+03 (-0.4311144E+03)
number of electron 1080.0000838 magnetization
augmentation part 313.6032823 magnetization
Broyden mixing:
rms(total) = 0.15803E+03 rms(broyden)= 0.15802E+03
rms(prec ) = 0.15824E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3061
1.2227 0.9445 0.9445 0.8645 0.8645 0.6290 0.6290 0.4753 0.4753 0.3466
0.3466 0.3567 0.3372 0.3372 0.3233 0.3233 0.2395 0.2395 0.1531 0.2170
0.2170 0.2085 0.2085 0.2080 0.0508 0.0508 0.1648 0.1648 0.1573 0.0957
0.0957 0.1122 0.1122 0.0647 0.0562 0.0030 0.0024 0.0005 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350300.81783831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.53174795
PAW double counting = 134011995.99421984******************
entropy T*S EENTRO = 0.01639881
eigenvalues EBANDS = -19879.03598995
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.72343374 eV
energy without entropy = -272.73983255 energy(sigma->0) = -272.72890001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) : 0.4268155E+03 (-0.5161518E+03)
number of electron 1080.0033754 magnetization
augmentation part 316.8199776 magnetization
Broyden mixing:
rms(total) = 0.11610E+03 rms(broyden)= 0.11609E+03
rms(prec ) = 0.11626E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
1.1955 0.8916 0.8916 0.8855 0.8855 0.6562 0.6562 0.4785 0.4785 0.4810
0.4810 0.3667 0.3667 0.3507 0.3507 0.2618 0.2618 0.2800 0.2441 0.2441
0.1963 0.1963 0.0845 0.0845 0.0870 0.0870 0.1976 0.1976 0.1704 0.1704
0.1577 0.1045 0.0682 0.0682 0.0548 0.1340 0.0070 0.0030 0.0005 0.0005
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350192.52886401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3250.29878277
PAW double counting = 138343468.22579300******************
entropy T*S EENTRO = 0.01758519
eigenvalues EBANDS = -19536.33397367
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.09204714 eV
energy without entropy = 154.07446195 energy(sigma->0) = 154.08618541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3652
total energy-change (2. order) : 0.4040705E+01 (-0.1276570E+03)
number of electron 1080.0016341 magnetization
augmentation part 322.2961618 magnetization
Broyden mixing:
rms(total) = 0.98968E+02 rms(broyden)= 0.98967E+02
rms(prec ) = 0.99137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3127
1.1786 0.8341 0.8341 0.8704 0.8704 0.6770 0.6770 0.5741 0.5741 0.4694
0.4694 0.3088 0.3088 0.3608 0.3608 0.3090 0.3090 0.3094 0.2736 0.2736
0.1363 0.1363 0.1888 0.1888 0.0768 0.0768 0.1853 0.1853 0.1847 0.1648
0.1648 0.1626 0.1045 0.0681 0.0681 0.0562 0.1291 0.0073 0.0030 0.0005
0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349921.92845425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3237.19075620
PAW double counting = 139029367.32925150******************
entropy T*S EENTRO = -0.13825310
eigenvalues EBANDS = -19805.92595252
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.13275244 eV
energy without entropy = 158.27100554 energy(sigma->0) = 158.17883680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.3757086E+02 (-0.2921208E+02)
number of electron 1080.0028737 magnetization
augmentation part 323.3164814 magnetization
Broyden mixing:
rms(total) = 0.98382E+02 rms(broyden)= 0.98382E+02
rms(prec ) = 0.98531E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3197
1.1691 0.8258 0.8258 0.8655 0.8655 0.6644 0.6644 0.6647 0.6647 0.4941
0.4941 0.3679 0.3679 0.3952 0.3952 0.3551 0.3551 0.1200 0.1200 0.0800
0.0800 0.2144 0.2144 0.1821 0.1821 0.2658 0.2468 0.2468 0.2073 0.2073
0.1776 0.1776 0.1536 0.1306 0.1045 0.0679 0.0679 0.0544 0.0071 0.0030
0.0005 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349936.81236669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3239.70433649
PAW double counting = 141076821.40238246******************
entropy T*S EENTRO = -0.12573173
eigenvalues EBANDS = -19773.65903928
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.70361094 eV
energy without entropy = 195.82934267 energy(sigma->0) = 195.74552152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2033217E+02 (-0.2306694E+02)
number of electron 1079.9997079 magnetization
augmentation part 321.9601633 magnetization
Broyden mixing:
rms(total) = 0.10181E+03 rms(broyden)= 0.10181E+03
rms(prec ) = 0.10197E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3293
1.1292 0.8107 0.8107 0.8850 0.8850 0.8020 0.8020 0.6812 0.6812 0.5318
0.5318 0.4299 0.4299 0.3845 0.3845 0.3645 0.3645 0.3134 0.2598 0.2598
0.2186 0.2186 0.1183 0.1183 0.1866 0.1866 0.0795 0.0795 0.2269 0.1876
0.1876 0.1790 0.1790 0.1513 0.1239 0.1038 0.0683 0.0683 0.0547 0.0070
0.0030 0.0005 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349932.54460175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3241.25041704
PAW double counting = 142593639.52020299******************
entropy T*S EENTRO = -0.11216769
eigenvalues EBANDS = -19810.58394770
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.37144561 eV
energy without entropy = 175.48361331 energy(sigma->0) = 175.40883484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3460
total energy-change (2. order) :-0.1674558E+02 (-0.1239854E+02)
number of electron 1080.0015979 magnetization
augmentation part 319.1365147 magnetization
Broyden mixing:
rms(total) = 0.10493E+03 rms(broyden)= 0.10493E+03
rms(prec ) = 0.10513E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
1.2727 1.2727 0.8056 0.8056 0.5897 0.5897 0.3581 0.3581 0.4562 0.4562
0.2989 0.2989 0.3450 0.3450 0.3660 0.2914 0.2914 0.2721 0.2721 0.1230
0.1230 0.1833 0.1833 0.1697 0.1697 0.1764 0.1764 0.1664 0.0967 0.0967
0.0976 0.0976 0.0557 0.0240 0.0240 0.0299 0.0030 0.0005 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349631.34265793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3241.77515823
PAW double counting = 144188749.17105967******************
entropy T*S EENTRO = 0.03989348
eigenvalues EBANDS = -20153.20608958
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.62587057 eV
energy without entropy = 158.58597710 energy(sigma->0) = 158.61257275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.1883697E+02 (-0.3677878E+02)
number of electron 1080.1980599 magnetization
augmentation part 326.3179548 magnetization
Broyden mixing:
rms(total) = 0.13636E+03 rms(broyden)= 0.13636E+03
rms(prec ) = 0.13663E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2934
1.2881 1.2881 0.8358 0.8358 0.5998 0.5998 0.3604 0.3604 0.4460 0.4460
0.3037 0.3037 0.3611 0.3611 0.3861 0.1286 0.1286 0.2910 0.2910 0.2694
0.2694 0.1884 0.1884 0.1782 0.1782 0.1773 0.1525 0.1525 0.0920 0.0920
0.1324 0.1036 0.1036 0.0555 0.0298 0.0298 0.0184 0.0030 0.0005 0.0005
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -352208.13769049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3242.70925060
PAW double counting = 146083338.74263421******************
entropy T*S EENTRO = -0.03062413
eigenvalues EBANDS = -17536.41749344
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 177.46284060 eV
energy without entropy = 177.49346474 energy(sigma->0) = 177.47304865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.1242883E+03 (-0.8042461E+02)
number of electron 1080.1543973 magnetization
augmentation part 323.6391843 magnetization
Broyden mixing:
rms(total) = 0.13481E+03 rms(broyden)= 0.13481E+03
rms(prec ) = 0.13496E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
1.2909 1.2909 0.8895 0.6711 0.6711 0.6243 0.2877 0.2877 0.4263 0.4263
0.2144 0.2144 0.3772 0.3772 0.4190 0.1961 0.1961 0.2912 0.2912 0.2714
0.2714 0.1969 0.1969 0.1226 0.1226 0.1576 0.1576 0.1834 0.1834 0.1690
0.1690 0.1420 0.1059 0.0676 0.0577 0.0577 0.0174 0.0174 0.0030 0.0005
0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351294.62965493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3245.52627997
PAW double counting = 148285955.20138597******************
entropy T*S EENTRO = -0.00054813
eigenvalues EBANDS = -18373.69723290
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.75115334 eV
energy without entropy = 301.75170147 energy(sigma->0) = 301.75133605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.3357461E+05 (-0.2290096E+05)
number of electron 1095.8959135 magnetization
augmentation part 319.7309298 magnetization
Broyden mixing:
rms(total) = 0.21952E+03 rms(broyden)= 0.21939E+03
rms(prec ) = 0.21978E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2817
1.2913 1.2913 0.8888 0.6710 0.6710 0.6258 0.2883 0.2883 0.4265 0.4265
0.3770 0.3770 0.4182 0.2146 0.2146 0.1964 0.1964 0.2912 0.2912 0.2716
0.2716 0.1968 0.1968 0.1213 0.1213 0.1577 0.1577 0.1834 0.1834 0.1690
0.1690 0.1420 0.1059 0.0680 0.0573 0.0573 0.0173 0.0173 0.0030 0.0005
0.0005 0.0005 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351420.90198473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3247.12710433
PAW double counting = 149579936.62969548******************
entropy T*S EENTRO = 0.06664943
eigenvalues EBANDS = -51793.64757771
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33272.86180566 eV
energy without entropy = -33272.92845509 energy(sigma->0) = -33272.88402214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.1600437E+10 (-0.1018245E+10)
number of electron 940.0276069 magnetization
augmentation part 237.8098915 magnetization
Broyden mixing:
rms(total) = 0.23213E+03 rms(broyden)= 0.23192E+03
rms(prec ) = 0.23497E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2768
1.2967 1.2967 0.8722 0.6682 0.6682 0.6743 0.3294 0.3294 0.4373 0.4373
0.3715 0.3715 0.3808 0.2004 0.2004 0.2966 0.2966 0.2733 0.2733 0.1822
0.1822 0.2016 0.2016 0.1249 0.1249 0.1826 0.1826 0.1703 0.1703 0.1496
0.1496 0.1422 0.1091 0.0636 0.0636 0.0531 0.0159 0.0155 0.0155 0.0030
0.0005 0.0005 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351441.00648748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3306.82228877
PAW double counting = 149579780.05794913******************
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( 60) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.1562778E+10 (-0.2501314E+07)
number of electron 1017.5638840 magnetization
augmentation part 357.8901677 magnetization
Broyden mixing:
rms(total) = 0.32943E+03 rms(broyden)= 0.32775E+03
rms(prec ) = 0.33277E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2700
1.6053 1.0779 1.0779 0.9013 0.4689 0.4689 0.4677 0.4677 0.4824 0.2686
0.2686 0.3055 0.3055 0.2836 0.2836 0.2035 0.2035 0.2120 0.1528 0.1528
0.1826 0.1627 0.1295 0.1295 0.1192 0.1192 0.0794 0.0589 0.0589 0.0284
0.0284 0.0182 0.0182 0.0036 0.0030 0.0005 0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351405.84871817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3095.35116894
PAW double counting = 149564173.19378346******************
entropy T*S EENTRO = 0.00580731
eigenvalues EBANDS = -37710624.95714901
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37692265.40996803 eV
energy without entropy =-37692265.41577535 energy(sigma->0) =-37692265.41190381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.3725096E+08 (-0.4120080E+05)
number of electron 994.0505984 magnetization
augmentation part 640.7717765 magnetization
Broyden mixing:
rms(total) = 0.24392E+03 rms(broyden)= 0.24234E+03
rms(prec ) = 0.24424E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2635
1.5922 1.0722 1.0722 0.8997 0.4677 0.4677 0.4689 0.4689 0.4825 0.2671
0.2671 0.3048 0.3048 0.2825 0.2825 0.2059 0.2059 0.2130 0.1453 0.1453
0.1806 0.1645 0.1383 0.1383 0.1217 0.1217 0.0826 0.0587 0.0587 0.0277
0.0277 0.0166 0.0166 0.0154 0.0154 0.0030 0.0005 0.0005 0.0005 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -353144.24222370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3520.43161802
PAW double counting = 145803545.95041123******************
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -458239.52570856
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441304.08004041 eV
energy without entropy = -441304.08583831 energy(sigma->0) = -441304.08197304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.2075415E+06 (-0.5807381E+04)
number of electron 804.8677118 magnetization
augmentation part 558.0553920 magnetization
Broyden mixing:
rms(total) = 0.30608E+03 rms(broyden)= 0.30602E+03
rms(prec ) = 0.30732E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2577
1.5480 1.0644 1.0644 0.9092 0.4814 0.4814 0.4737 0.4737 0.4789 0.3050
0.3050 0.2504 0.2504 0.2817 0.2817 0.2084 0.2084 0.2130 0.1396 0.1396
0.1720 0.1720 0.1415 0.1415 0.1231 0.1231 0.0765 0.0286 0.0286 0.0423
0.0423 0.0561 0.0561 0.0215 0.0215 0.0133 0.0030 0.0005 0.0005 0.0005
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -353439.96496483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.87594886
PAW double counting = 145452037.72974780******************
entropy T*S EENTRO = 0.00600619
eigenvalues EBANDS = -664804.44777799
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -648845.59992529 eV
energy without entropy = -648845.60593149 energy(sigma->0) = -648845.60192736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.7585736E+08 (-0.4950636E+07)
number of electron 773.4522930 magnetization
augmentation part 550.1456302 magnetization
Broyden mixing:
rms(total) = 0.30448E+03 rms(broyden)= 0.30448E+03
rms(prec ) = 0.30568E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
1.5144 1.0591 1.0591 0.9147 0.4959 0.4959 0.4757 0.4757 0.4677 0.3054
0.3054 0.2368 0.2368 0.2808 0.2808 0.2104 0.2104 0.2128 0.1720 0.1720
0.1435 0.1435 0.1250 0.1250 0.1251 0.1251 0.0791 0.0791 0.0789 0.0587
0.0587 0.0293 0.0293 0.0301 0.0224 0.0224 0.0151 0.0030 0.0005 0.0005
0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -352156.97513315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2978.43890221
PAW double counting = 144066463.35297707******************
entropy T*S EENTRO = -0.05495182
eigenvalues EBANDS = -76523500.17243467
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76506206.65758795 eV
energy without entropy =-76506206.60263613 energy(sigma->0) =-76506206.63927068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3020
total energy-change (2. order) : 0.3843463E+08 (-0.3282743E+07)
number of electron 714.4893368 magnetization
augmentation part 503.7108833 magnetization
Broyden mixing:
rms(total) = 0.34423E+03 rms(broyden)= 0.34423E+03
rms(prec ) = 0.34543E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2485
1.5088 1.0594 1.0594 0.9194 0.5012 0.5012 0.4758 0.4758 0.4688 0.3055
0.3055 0.2369 0.2369 0.2804 0.2804 0.2095 0.2095 0.2134 0.1747 0.1688
0.1406 0.1406 0.1237 0.1237 0.0884 0.0884 0.1262 0.1262 0.0794 0.0314
0.0265 0.0574 0.0574 0.0268 0.0268 0.0361 0.0223 0.0156 0.0030 0.0005
0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351026.63264002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2926.24734014
PAW double counting = 142180795.48497826******************
entropy T*S EENTRO = 0.02965002
eigenvalues EBANDS = -38090046.38202600
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38071577.82819839 eV
energy without entropy =-38071577.85784841 energy(sigma->0) =-38071577.83808173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.5852888E+09 (-0.1242667E+05)
number of electron 675.7914591 magnetization
augmentation part 447.6158104 magnetization
Broyden mixing:
rms(total) = 0.37343E+03 rms(broyden)= 0.37343E+03
rms(prec ) = 0.37499E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2331
1.5339 1.2300 0.6819 0.6819 0.4336 0.4336 0.4052 0.4052 0.3468 0.3468
0.2478 0.2478 0.2852 0.2852 0.1965 0.1329 0.1329 0.1693 0.1693 0.1399
0.1399 0.1181 0.0738 0.0738 0.0462 0.0755 0.0755 0.0481 0.0481 0.0357
0.0191 0.0191 0.0161 0.0235 0.0040 0.0005 0.0005 0.0001 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350742.12067442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2871.12452038
PAW double counting = 141802296.96145576******************
entropy T*S EENTRO = -0.01943932
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 : 2864
total energy-change (2. order) : 0.4092843E+09 (-0.1375998E+05)
number of electron 677.5266039 magnetization
augmentation part 465.9064988 magnetization
Broyden mixing:
rms(total) = 0.36038E+03 rms(broyden)= 0.36038E+03
rms(prec ) = 0.36221E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2290
1.5298 1.2387 0.6814 0.6814 0.4380 0.4380 0.4063 0.4063 0.3467 0.3467
0.2498 0.2498 0.2862 0.2862 0.1894 0.1694 0.1694 0.1310 0.1310 0.1392
0.1392 0.1165 0.0708 0.0708 0.0755 0.0755 0.0334 0.0334 0.0305 0.0305
0.0496 0.0496 0.0450 0.0450 0.0055 0.0023 0.0006 0.0006 0.0005 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350032.12863920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2848.98309285
PAW double counting = 141884620.53944400******************
entropy T*S EENTRO = 0.00213862
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 : 2792
total energy-change (2. order) :-0.8551807E+08 (-0.1298975E+08)
number of electron 660.3197584 magnetization
augmentation part 425.7524249 magnetization
Broyden mixing:
rms(total) = 0.37863E+03 rms(broyden)= 0.37863E+03
rms(prec ) = 0.38097E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2243
1.5310 1.2363 0.6810 0.6810 0.4405 0.4405 0.4066 0.4066 0.3464 0.3464
0.2511 0.2511 0.2859 0.2859 0.1866 0.1695 0.1695 0.1330 0.1330 0.1404
0.1404 0.1168 0.0487 0.0686 0.0686 0.0745 0.0745 0.0324 0.0324 0.0477
0.0477 0.0440 0.0440 0.0377 0.0101 0.0038 0.0036 0.0005 0.0005 0.0001
0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350192.97908340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2850.96551033
PAW double counting = 141312930.60091662******************
entropy T*S EENTRO = 0.12414896
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.2821658E+09 (-0.1435773E+05)
number of electron 636.5318034 magnetization
augmentation part 388.6227520 magnetization
Broyden mixing:
rms(total) = 0.38536E+03 rms(broyden)= 0.38536E+03
rms(prec ) = 0.38816E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2247
1.5424 1.2368 0.6725 0.6725 0.4434 0.4434 0.4132 0.4132 0.3444 0.3444
0.2539 0.2539 0.2782 0.2782 0.1867 0.1709 0.1709 0.1336 0.1336 0.1416
0.1416 0.0740 0.1181 0.1181 0.0864 0.0864 0.0663 0.0663 0.0674 0.0674
0.0506 0.0484 0.0484 0.0272 0.0275 0.0275 0.0063 0.0046 0.0006 0.0006
0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350215.31023257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2839.35626438
PAW double counting = 141316287.76215148******************
entropy T*S EENTRO = 0.94485728
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) : 0.1331391E+09 (-0.6695510E+08)
number of electron 662.7464047 magnetization
augmentation part 381.3283387 magnetization
Broyden mixing:
rms(total) = 0.39232E+03 rms(broyden)= 0.39232E+03
rms(prec ) = 0.39567E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2216
1.5403 1.2405 0.6737 0.6737 0.4423 0.4423 0.4148 0.4148 0.3445 0.3445
0.2795 0.2795 0.2506 0.2506 0.1865 0.1699 0.1699 0.1355 0.1355 0.1344
0.1344 0.1166 0.1166 0.0888 0.0888 0.0572 0.0934 0.0934 0.0413 0.0569
0.0569 0.0440 0.0440 0.0527 0.0527 0.0488 0.0305 0.0039 0.0027 0.0006
0.0006 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350372.07568341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2819.22946224
PAW double counting = 140974082.72152585******************
entropy T*S EENTRO = 1.56597717
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) :-0.1884952E+08 (-0.7884016E+08)
number of electron 654.2776659 magnetization
augmentation part 366.8641768 magnetization
Broyden mixing:
rms(total) = 0.40135E+03 rms(broyden)= 0.40135E+03
rms(prec ) = 0.40484E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2061
1.5314 1.0699 0.6448 0.4329 0.4329 0.4316 0.4316 0.3396 0.3396 0.2571
0.2571 0.1833 0.1833 0.2069 0.1424 0.1424 0.1442 0.1442 0.1357 0.1357
0.0645 0.0645 0.0804 0.0804 0.0548 0.0548 0.0562 0.0562 0.0505 0.0305
0.0202 0.0202 0.0158 0.0042 0.0013 0.0005 0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350371.67201774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2840.91183791
PAW double counting = 140974585.44757685******************
entropy T*S EENTRO = 1.39927082
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.1362944E+09 (-0.1280478E+08)
number of electron 652.0636029 magnetization
augmentation part 438.3512574 magnetization
Broyden mixing:
rms(total) = 0.38581E+03 rms(broyden)= 0.38581E+03
rms(prec ) = 0.38914E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2027
1.5300 1.0714 0.6432 0.4272 0.4272 0.4329 0.4329 0.3395 0.3395 0.2624
0.2624 0.2106 0.1676 0.1676 0.1388 0.1388 0.1535 0.1535 0.0721 0.0721
0.1247 0.1247 0.0463 0.0710 0.0710 0.0597 0.0597 0.0643 0.0643 0.0685
0.0511 0.0195 0.0195 0.0171 0.0031 0.0011 0.0005 0.0005 0.0005 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -348725.82436629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2818.35618371
PAW double counting = 136692782.78001112******************
entropy T*S EENTRO = 2.82086063
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 : 2816
total energy-change (2. order) : 0.6995885E+08 (-0.1533311E+05)
number of electron 664.9810061 magnetization
augmentation part 427.2808140 magnetization
Broyden mixing:
rms(total) = 0.38705E+03 rms(broyden)= 0.38705E+03
rms(prec ) = 0.39038E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2026
1.5279 1.0685 0.6426 0.4140 0.4140 0.4391 0.4391 0.3389 0.3389 0.2760
0.2760 0.2129 0.1433 0.1433 0.1010 0.1010 0.1544 0.1544 0.1730 0.1730
0.1224 0.1224 0.1290 0.0474 0.0652 0.0652 0.1017 0.0488 0.0488 0.0583
0.0583 0.0492 0.0197 0.0197 0.0165 0.0033 0.0011 0.0005 0.0005 0.0005
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -348531.27483945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2809.10834693
PAW double counting = 135978753.41784334******************
entropy T*S EENTRO = 1.78802176
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 : 3104
total energy-change (2. order) : 0.7692680E+08 (-0.7349002E+08)
number of electron 646.2861213 magnetization
augmentation part 419.8026377 magnetization
Broyden mixing:
rms(total) = 0.38304E+03 rms(broyden)= 0.38304E+03
rms(prec ) = 0.38579E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2022
1.5286 1.0671 0.6395 0.4468 0.4468 0.4074 0.4074 0.3366 0.3366 0.2770
0.2770 0.1642 0.1642 0.2247 0.1850 0.1850 0.1517 0.1517 0.1002 0.1002
0.1361 0.1361 0.0594 0.1229 0.1229 0.0614 0.0614 0.0478 0.0478 0.0593
0.0593 0.0691 0.0517 0.0198 0.0198 0.0164 0.0035 0.0012 0.0005 0.0005
0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -348261.99628761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2819.51154539
PAW double counting = 134852661.85509554******************
entropy T*S EENTRO = 0.03784822
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 : 3056
total energy-change (2. order) : 0.3959268E+09 (-0.5496887E+08)
number of electron 683.9639863 magnetization
augmentation part 437.5872541 magnetization
Broyden mixing:
rms(total) = 0.37121E+03 rms(broyden)= 0.37120E+03
rms(prec ) = 0.37330E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2001
1.5275 1.0651 0.6388 0.4560 0.4560 0.3963 0.3963 0.3368 0.3368 0.2719
0.2719 0.2460 0.1736 0.1736 0.1858 0.1858 0.1502 0.1502 0.1049 0.1049
0.1392 0.1392 0.1290 0.0558 0.0981 0.0614 0.0614 0.0789 0.0789 0.0509
0.0509 0.0606 0.0606 0.0472 0.0197 0.0197 0.0168 0.0032 0.0011 0.0005
0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -347870.82112434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2796.93972993
PAW double counting = 133667538.40448514******************
entropy T*S EENTRO = -0.00374118
eigenvalues EBANDS = -60973632.22242397
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60952230.10993057 eV
energy without entropy =-60952230.10618939 energy(sigma->0) =-60952230.10868351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.1525206E+10 (-0.4935586E+08)
number of electron 692.7035669 magnetization
augmentation part 410.4357827 magnetization
Broyden mixing:
rms(total) = 0.67463E+04 rms(broyden)= 0.67463E+04
rms(prec ) = 0.67464E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1866
1.5134 0.6434 0.6434 0.4029 0.4029 0.3831 0.3831 0.3516 0.3516 0.1946
0.1946 0.2340 0.2340 0.1299 0.1299 0.1744 0.1744 0.1026 0.1026 0.0868
0.0868 0.0860 0.0665 0.0665 0.0635 0.0635 0.0513 0.0513 0.0380 0.0178
0.0178 0.0073 0.0073 0.0034 0.0016 0.0004 0.0004 0.0001 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -347723.38696183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2828.65522039
PAW double counting = 132864384.93285459******************
entropy T*S EENTRO = 0.01204633
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) : 0.1328021E+10 (-0.5518638E+06)
number of electron 711.1156693 magnetization
augmentation part 461.5751876 magnetization
Broyden mixing:
rms(total) = 0.38756E+03 rms(broyden)= 0.38755E+03
rms(prec ) = 0.38885E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1876
1.5102 0.6386 0.6386 0.4390 0.4390 0.3988 0.3988 0.3033 0.3033 0.2236
0.2236 0.2606 0.1942 0.1942 0.1286 0.1286 0.1447 0.1447 0.1072 0.1072
0.1060 0.0811 0.0811 0.0867 0.0867 0.0558 0.0558 0.0531 0.0531 0.0324
0.0324 0.0182 0.0091 0.0091 0.0034 0.0010 0.0005 0.0005 0.0005 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -346649.92928211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2821.99265172
PAW double counting = 131926395.78666109******************
entropy T*S EENTRO = -0.03416204
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.1952709E+09 (-0.5577502E+08)
number of electron 758.4114441 magnetization
augmentation part 536.2255823 magnetization
Broyden mixing:
rms(total) = 0.41045E+03 rms(broyden)= 0.41044E+03
rms(prec ) = 0.41282E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2013
1.5079 0.6754 0.6754 0.5656 0.5656 0.3557 0.3557 0.3926 0.3926 0.3042
0.3042 0.2520 0.1801 0.1801 0.2231 0.1187 0.1187 0.1535 0.1535 0.1055
0.1055 0.0617 0.0617 0.1025 0.0777 0.0777 0.0840 0.0840 0.0526 0.0526
0.0370 0.0370 0.0163 0.0091 0.0091 0.0044 0.0010 0.0005 0.0005 0.0005
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -350461.20150156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2907.94104173
PAW double counting = 123823251.87223758******************
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -62883678.60798665
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62866836.77297983 eV
energy without entropy =-62866836.77297983 energy(sigma->0) =-62866836.77297983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.5858215E+08 (-0.1667803E+05)
number of electron 718.5653032 magnetization
augmentation part 520.1130847 magnetization
Broyden mixing:
rms(total) = 0.39191E+03 rms(broyden)= 0.39191E+03
rms(prec ) = 0.39559E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2028
1.5079 0.7341 0.7341 0.5371 0.5371 0.3996 0.3996 0.3941 0.3941 0.2920
0.2920 0.2719 0.1690 0.1690 0.1962 0.1962 0.1147 0.1147 0.1651 0.1651
0.1051 0.1051 0.0621 0.0621 0.0809 0.0809 0.0820 0.0763 0.0763 0.0512
0.0512 0.0308 0.0308 0.0173 0.0098 0.0098 0.0009 0.0005 0.0005 0.0005
0.0001 0.0001 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -347393.45982566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2877.23875001
PAW double counting = 121379512.61990702******************
entropy T*S EENTRO = -0.03194046
eigenvalues EBANDS = -4305458.99375708
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4284691.69232391 eV
energy without entropy = -4284691.66038345 energy(sigma->0) = -4284691.68167709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1095104E+08 (-0.1224621E+08)
number of electron 690.8181926 magnetization
augmentation part 476.5390588 magnetization
Broyden mixing:
rms(total) = 0.38792E+03 rms(broyden)= 0.38792E+03
rms(prec ) = 0.39321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2085
1.5077 0.7952 0.7952 0.5756 0.4670 0.4670 0.4360 0.4202 0.4202 0.2822
0.2822 0.2925 0.2644 0.2644 0.1600 0.1600 0.1078 0.1078 0.1597 0.1597
0.1303 0.1303 0.0884 0.0884 0.0808 0.0808 0.0834 0.0781 0.0398 0.0398
0.0567 0.0375 0.0375 0.0361 0.0120 0.0120 0.0120 0.0011 0.0009 0.0009
0.0005 0.0003 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -347108.42864637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2838.14782737
PAW double counting = 121793225.17465219******************
entropy T*S EENTRO = 0.01300083
eigenvalues EBANDS = -15256802.95447460
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15235733.69498562 eV
energy without entropy =-15235733.70798646 energy(sigma->0) =-15235733.69931924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.2747221E+09 (-0.1207629E+07)
number of electron 749.6861071 magnetization
augmentation part 450.4863663 magnetization
Broyden mixing:
rms(total) = 0.43448E+03 rms(broyden)= 0.43447E+03
rms(prec ) = 0.43651E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2264
1.3790 1.0129 0.8360 0.8360 0.5131 0.4790 0.4790 0.3065 0.3065 0.3286
0.3286 0.1898 0.1898 0.2242 0.2242 0.1099 0.1099 0.1727 0.1588 0.1193
0.1193 0.0842 0.0842 0.0776 0.0776 0.0765 0.0487 0.0487 0.0293 0.0293
0.0240 0.0240 0.0116 0.0116 0.0043 0.0008 0.0005 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -345776.45621780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2789.18477528
PAW double counting = 121714359.93233396******************
entropy T*S EENTRO = -0.02940352
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 : 2648
total energy-change (2. order) : 0.1857144E+09 (-0.1286158E+05)
number of electron 746.8233038 magnetization
augmentation part 430.8363825 magnetization
Broyden mixing:
rms(total) = 0.40599E+03 rms(broyden)= 0.40598E+03
rms(prec ) = 0.40744E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2269
1.3820 1.0275 0.8734 0.8734 0.5150 0.4874 0.4874 0.3034 0.3034 0.3257
0.3257 0.1851 0.1851 0.2158 0.2158 0.1084 0.1084 0.1646 0.1646 0.1691
0.1180 0.1180 0.0854 0.0854 0.0832 0.0751 0.0743 0.0616 0.0616 0.0250
0.0250 0.0175 0.0133 0.0133 0.0112 0.0112 0.0010 0.0005 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -345246.82976920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2847.41209771
PAW double counting = 120018121.49058557******************
entropy T*S EENTRO = 0.62434947
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2672
total energy-change (2. order) :-0.4735012E+09 (-0.1214546E+05)
number of electron 700.1097454 magnetization
augmentation part 392.1021301 magnetization
Broyden mixing:
rms(total) = 0.40608E+03 rms(broyden)= 0.40607E+03
rms(prec ) = 0.40828E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2288
1.4061 1.0304 0.8750 0.8750 0.4911 0.4911 0.5224 0.2963 0.2963 0.3380
0.3380 0.2236 0.2236 0.1801 0.1801 0.2002 0.2002 0.1092 0.1092 0.1681
0.1420 0.1194 0.1194 0.0443 0.0903 0.0903 0.0740 0.0740 0.0802 0.0802
0.0611 0.0245 0.0245 0.0140 0.0079 0.0079 0.0012 0.0012 0.0004 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -345146.24088435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2845.61260122
PAW double counting = 119401252.96079564******************
entropy T*S EENTRO = 0.25540614
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1932366E+09 (-0.1333550E+08)
number of electron 723.8217443 magnetization
augmentation part 398.6411675 magnetization
Broyden mixing:
rms(total) = 0.38717E+03 rms(broyden)= 0.38717E+03
rms(prec ) = 0.38830E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2297
1.4133 1.0473 0.8726 0.8726 0.4926 0.4926 0.5234 0.3174 0.3174 0.3363
0.3363 0.2358 0.2358 0.1830 0.1830 0.2194 0.2194 0.1103 0.1103 0.1688
0.1477 0.1477 0.1149 0.1149 0.0459 0.0866 0.0866 0.0877 0.0783 0.0783
0.0539 0.0539 0.0234 0.0234 0.0143 0.0143 0.0082 0.0082 0.0010 0.0005
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -344839.55908405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2807.15662147
PAW double counting = 118016136.63468248******************
entropy T*S EENTRO = -0.40326238
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 : 2752
total energy-change (2. order) :-0.2143228E+09 (-0.3074368E+09)
number of electron 703.6129561 magnetization
augmentation part 390.1872542 magnetization
Broyden mixing:
rms(total) = 0.38426E+03 rms(broyden)= 0.38426E+03
rms(prec ) = 0.38565E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2325
1.4180 1.0600 0.9036 0.9036 0.5298 0.4849 0.4849 0.3507 0.3507 0.3295
0.3295 0.2763 0.2763 0.1833 0.1833 0.2222 0.2222 0.1084 0.1084 0.1685
0.1524 0.1524 0.1180 0.1180 0.1397 0.0861 0.0861 0.0848 0.0796 0.0709
0.0568 0.0568 0.0297 0.0297 0.0234 0.0234 0.0102 0.0083 0.0083 0.0008
0.0005 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -344840.64910978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2826.17119765
PAW double counting = 116948673.68288580******************
entropy T*S EENTRO = -0.10635564
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 : 2800
total energy-change (2. order) : 0.3745523E+09 (-0.1646467E+08)
number of electron 659.7531098 magnetization
augmentation part 341.5425179 magnetization
Broyden mixing:
rms(total) = 0.38158E+03 rms(broyden)= 0.38158E+03
rms(prec ) = 0.38362E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2217
1.5161 1.2779 0.6961 0.5152 0.3421 0.3421 0.4004 0.3906 0.3906 0.2976
0.2976 0.2546 0.1206 0.1206 0.1850 0.1850 0.1602 0.1602 0.0758 0.1246
0.1246 0.1438 0.1030 0.1030 0.0974 0.0666 0.0666 0.0804 0.0532 0.0532
0.0272 0.0272 0.0445 0.0100 0.0100 0.0035 0.0005 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -345050.10782503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2812.87449915
PAW double counting = 116168429.18167862******************
entropy T*S EENTRO = 1.45873108
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.3101281E+09 (-0.9690110E+08)
number of electron 685.5181296 magnetization
augmentation part 342.7879353 magnetization
Broyden mixing:
rms(total) = 0.37187E+03 rms(broyden)= 0.37186E+03
rms(prec ) = 0.37474E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2323
1.5120 1.3332 0.7452 0.5515 0.4648 0.4648 0.4812 0.3668 0.3668 0.3273
0.3273 0.2316 0.2316 0.1114 0.1114 0.0789 0.1517 0.1517 0.1266 0.1266
0.1652 0.1652 0.1232 0.1232 0.1316 0.0708 0.0708 0.0959 0.0604 0.0604
0.0795 0.0253 0.0253 0.0381 0.0111 0.0111 0.0031 0.0005 0.0002 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -344518.84109307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2779.92205824
PAW double counting = 111491746.06400302******************
entropy T*S EENTRO = 2.35373132
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 : 2704
total energy-change (2. order) : 0.5217664E+09 (-0.1534463E+05)
number of electron 639.3043628 magnetization
augmentation part 278.4983738 magnetization
Broyden mixing:
rms(total) = 0.36561E+03 rms(broyden)= 0.36561E+03
rms(prec ) = 0.36784E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2358
1.5136 1.3746 0.7545 0.5528 0.5528 0.5505 0.4867 0.3396 0.3396 0.3543
0.3543 0.2411 0.2411 0.1087 0.1087 0.1984 0.0789 0.1578 0.1578 0.1525
0.1525 0.1227 0.1227 0.1379 0.0711 0.0711 0.1092 0.0689 0.0689 0.0805
0.0805 0.0820 0.0237 0.0237 0.0453 0.0103 0.0103 0.0032 0.0005 0.0002
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -344657.98513434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2807.71538219
PAW double counting = 111194503.30078115******************
entropy T*S EENTRO = 1.38841306
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 : 2760
total energy-change (2. order) : 0.1799448E+09 (-0.1088845E+08)
number of electron 669.1050791 magnetization
augmentation part 242.7383433 magnetization
Broyden mixing:
rms(total) = 0.36240E+03 rms(broyden)= 0.36239E+03
rms(prec ) = 0.36461E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2319
1.5114 1.3733 0.7515 0.5370 0.5370 0.5565 0.4766 0.3546 0.3546 0.3510
0.3510 0.2735 0.2735 0.1186 0.1186 0.1996 0.1616 0.1616 0.1563 0.1563
0.1041 0.1041 0.0982 0.0982 0.1249 0.1249 0.0489 0.0805 0.0805 0.0814
0.0597 0.0597 0.0522 0.0262 0.0262 0.0101 0.0101 0.0051 0.0005 0.0004
0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -344658.65660180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2771.43809071
PAW double counting = 111199098.68388970******************
entropy T*S EENTRO = 0.62615898
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.1321362E+10 (-0.1695319E+05)
number of electron 673.8279408 magnetization
augmentation part 204.1402303 magnetization
Broyden mixing:
rms(total) = 0.37502E+03 rms(broyden)= 0.37502E+03
rms(prec ) = 0.37748E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2311
1.5168 1.3737 0.7638 0.5615 0.5223 0.5223 0.4755 0.3627 0.3627 0.3596
0.3596 0.2737 0.2737 0.1473 0.1737 0.1737 0.1156 0.1156 0.1881 0.1622
0.1622 0.1319 0.1319 0.0785 0.0785 0.1217 0.1217 0.0873 0.0873 0.0935
0.0672 0.0672 0.0515 0.0173 0.0173 0.0135 0.0135 0.0126 0.0042 0.0042
0.0005 0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -344528.37047147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2794.07279892
PAW double counting = 111096014.47294341******************
entropy T*S EENTRO = 2.09105893
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 : 3832
total energy-change (2. order) : 0.1044151E+10 (-0.3355796E+08)
number of electron 693.4200084 magnetization
augmentation part 155.8909626 magnetization
Broyden mixing:
rms(total) = 0.40841E+03 rms(broyden)= 0.40838E+03
rms(prec ) = 0.41045E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2090
1.4886 0.6546 0.6546 0.6535 0.5368 0.4589 0.4589 0.3304 0.3304 0.3140
0.2227 0.2227 0.1223 0.1223 0.1662 0.1662 0.1586 0.1586 0.1302 0.1302
0.0701 0.0701 0.0983 0.0983 0.0839 0.0839 0.0494 0.0494 0.0749 0.0714
0.0598 0.0257 0.0257 0.0066 0.0066 0.0025 0.0025 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -344819.24782635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2807.42738828
PAW double counting = 111435269.12004024******************
entropy T*S EENTRO = 0.00746986
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 : 3416
total energy-change (2. order) :-0.8159896E+08 (-0.2247551E+05)
number of electron 690.2433086 magnetization
augmentation part 230.6439911 magnetization
Broyden mixing:
rms(total) = 0.36434E+03 rms(broyden)= 0.36432E+03
rms(prec ) = 0.36650E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2218
1.4389 0.8937 0.8937 0.5062 0.5062 0.5105 0.5105 0.4475 0.3119 0.3119
0.1241 0.1241 0.2162 0.2162 0.1940 0.1940 0.1738 0.1556 0.1556 0.1379
0.1379 0.1151 0.1151 0.0644 0.0644 0.1014 0.1014 0.0749 0.0749 0.0569
0.0485 0.0485 0.0210 0.0210 0.0107 0.0107 0.0018 0.0018 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -341964.50034300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2913.46589430
PAW double counting = 111281935.18350028******************
entropy T*S EENTRO = -0.02237862
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.4600225E+09 (-0.6568930E+09)
number of electron 679.9209118 magnetization
augmentation part 266.3564576 magnetization
Broyden mixing:
rms(total) = 0.34961E+03 rms(broyden)= 0.34960E+03
rms(prec ) = 0.35256E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
1.3697 1.3697 0.7871 0.5148 0.5148 0.5052 0.5052 0.3666 0.3666 0.3892
0.3892 0.2861 0.1262 0.1262 0.1880 0.1880 0.1687 0.1687 0.1549 0.1549
0.1223 0.1223 0.1266 0.1266 0.0662 0.0662 0.0984 0.0984 0.0749 0.0749
0.0545 0.0466 0.0466 0.0206 0.0206 0.0108 0.0108 0.0018 0.0020 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -339902.97381428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.99177205
PAW double counting = 107161439.55333126******************
entropy T*S EENTRO = -0.01232209
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 : 3040
total energy-change (2. order) : 0.6424418E+09 (-0.2908409E+05)
number of electron 694.0242430 magnetization
augmentation part 448.0096201 magnetization
Broyden mixing:
rms(total) = 0.37776E+03 rms(broyden)= 0.37776E+03
rms(prec ) = 0.38486E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
1.5067 1.5067 0.7674 0.6347 0.6347 0.4932 0.4932 0.3993 0.3993 0.3556
0.3556 0.2991 0.2477 0.1278 0.1278 0.1818 0.1818 0.1433 0.1433 0.1575
0.1575 0.1596 0.1596 0.1061 0.1061 0.0684 0.0684 0.0988 0.0988 0.0493
0.0493 0.0737 0.0688 0.0484 0.0204 0.0204 0.0111 0.0111 0.0022 0.0017
0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -337929.94871302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2934.67095267
PAW double counting = 104806534.62367950******************
entropy T*S EENTRO = -0.03850384
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) : 0.1154118E+09 (-0.1052614E+08)
number of electron 671.1826020 magnetization
augmentation part 489.3215174 magnetization
Broyden mixing:
rms(total) = 0.38809E+03 rms(broyden)= 0.38809E+03
rms(prec ) = 0.39528E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
1.6863 1.6863 0.7055 0.6726 0.6726 0.3959 0.3959 0.4258 0.4258 0.4106
0.3266 0.3266 0.3528 0.3004 0.1969 0.1969 0.1214 0.1214 0.1599 0.1599
0.1562 0.1562 0.1313 0.1313 0.1020 0.1020 0.1074 0.1074 0.0652 0.0652
0.0740 0.0740 0.0496 0.0496 0.0462 0.0205 0.0205 0.0120 0.0120 0.0020
0.0017 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -335808.65596749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2954.46530390
PAW double counting = 100974307.18941081******************
entropy T*S EENTRO = 0.00922373
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.8918061E+08 (-0.2539418E+05)
number of electron 659.3055689 magnetization
augmentation part 494.9379565 magnetization
Broyden mixing:
rms(total) = 0.39738E+03 rms(broyden)= 0.39738E+03
rms(prec ) = 0.40659E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2475
1.7550 1.7550 0.5479 0.5221 0.5221 0.4555 0.4555 0.3902 0.3902 0.3023
0.3023 0.2864 0.2864 0.1500 0.1500 0.1661 0.1661 0.0853 0.0853 0.1509
0.1390 0.1390 0.0884 0.0884 0.0579 0.0579 0.0750 0.0750 0.0780 0.0682
0.0356 0.0190 0.0175 0.0175 0.0117 0.0040 0.0030 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -334951.35025912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.03587026
PAW double counting = 97235485.09313422-97254815.92781381
entropy T*S EENTRO = 0.76403475
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) : 0.1036218E+09 (-0.2667470E+08)
number of electron 724.0752698 magnetization
augmentation part 531.7093063 magnetization
Broyden mixing:
rms(total) = 0.38022E+03 rms(broyden)= 0.38021E+03
rms(prec ) = 0.38713E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2567
2.1102 1.6397 0.5700 0.5172 0.5172 0.4012 0.4012 0.4396 0.4396 0.3807
0.3807 0.2563 0.2563 0.2519 0.1498 0.1498 0.1784 0.1784 0.1006 0.1006
0.1233 0.1233 0.1137 0.1137 0.1033 0.1033 0.0506 0.0506 0.0771 0.0594
0.0594 0.0523 0.0264 0.0264 0.0076 0.0078 0.0048 0.0030 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -331591.18328375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2952.80318780
PAW double counting = 96554656.55695513-96574773.44248597
entropy T*S EENTRO = 1.09546106
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.2631117E+09 (-0.2578494E+05)
number of electron 744.3161811 magnetization
augmentation part 502.2462400 magnetization
Broyden mixing:
rms(total) = 0.34370E+03 rms(broyden)= 0.34369E+03
rms(prec ) = 0.34752E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2590
2.2042 1.6220 0.5485 0.5485 0.5647 0.4066 0.4066 0.4424 0.4424 0.3578
0.3578 0.2736 0.2736 0.2562 0.2562 0.0988 0.0988 0.1398 0.1398 0.1668
0.1668 0.1465 0.1296 0.1296 0.0947 0.0947 0.0519 0.0519 0.0704 0.0704
0.0764 0.0726 0.0448 0.0237 0.0237 0.0083 0.0086 0.0046 0.0030 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -329163.10497409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2989.84483358
PAW double counting = 93991517.01306383-94011856.94972241
entropy T*S EENTRO = -0.00046221
eigenvalues EBANDS = -2629249.01034362
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2594221.63196912 eV
energy without entropy = -2594221.63150691 energy(sigma->0) = -2594221.63181505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.1743497E+09 (-0.1106754E+06)
number of electron 764.1595559 magnetization
augmentation part 477.3004234 magnetization
Broyden mixing:
rms(total) = 0.34566E+03 rms(broyden)= 0.34565E+03
rms(prec ) = 0.34804E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2581
2.2268 1.6238 0.5829 0.5829 0.5179 0.4451 0.4451 0.3937 0.3937 0.3538
0.3538 0.3068 0.3068 0.2707 0.2707 0.1623 0.1623 0.1684 0.1684 0.0887
0.0887 0.1387 0.1387 0.0661 0.0661 0.1084 0.1084 0.1069 0.0547 0.0547
0.0888 0.0782 0.0650 0.0225 0.0392 0.0167 0.0125 0.0125 0.0031 0.0026
0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -329074.09388447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2994.31359007
PAW double counting = 92812662.12336609-92832814.64269915
entropy T*S EENTRO = 0.02346166
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3396
total energy-change (2. order) : 0.9366681E+08 (-0.5572097E+06)
number of electron 723.6856202 magnetization
augmentation part 395.9617776 magnetization
Broyden mixing:
rms(total) = 0.34129E+03 rms(broyden)= 0.34129E+03
rms(prec ) = 0.34301E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2579
2.2233 1.6295 0.5796 0.5796 0.5567 0.3843 0.3843 0.4271 0.4271 0.3586
0.3586 0.3003 0.3003 0.2293 0.2293 0.2792 0.2792 0.1681 0.1681 0.1006
0.1006 0.1381 0.1381 0.0999 0.0999 0.1086 0.1037 0.1037 0.0890 0.0787
0.0400 0.0400 0.0441 0.0441 0.0650 0.0450 0.0268 0.0054 0.0048 0.0048
0.0025 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -329280.66311033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3008.10725726
PAW double counting = 92361247.42585737-92381830.41691019
entropy T*S EENTRO = 0.00808573
eigenvalues EBANDS = -83311760.98195130
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83277075.94513565 eV
energy without entropy =-83277075.95322138 energy(sigma->0) =-83277075.94783090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.3759320E+08 (-0.2489792E+05)
number of electron 691.0147510 magnetization
augmentation part 298.6161516 magnetization
Broyden mixing:
rms(total) = 0.33836E+03 rms(broyden)= 0.33836E+03
rms(prec ) = 0.33956E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2693
2.4723 1.6393 0.5481 0.5481 0.5761 0.3822 0.3822 0.3412 0.3412 0.3292
0.3292 0.3008 0.3008 0.1805 0.1805 0.1759 0.1759 0.1555 0.1555 0.1655
0.0788 0.0788 0.0988 0.0988 0.1297 0.0392 0.0607 0.0607 0.0880 0.0880
0.0666 0.0547 0.0547 0.0504 0.0168 0.0105 0.0105 0.0022 0.0022 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -329453.66328651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2965.05069434
PAW double counting = 92231388.22293681-92251542.10357085
entropy T*S EENTRO = 0.00585076
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 : 3384
total energy-change (2. order) : 0.1171839E+09 (-0.4881818E+06)
number of electron 766.4819722 magnetization
augmentation part 334.2706382 magnetization
Broyden mixing:
rms(total) = 0.31289E+03 rms(broyden)= 0.31289E+03
rms(prec ) = 0.31443E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2844
2.4646 1.7094 0.7877 0.7877 0.4043 0.4043 0.4149 0.4149 0.3498 0.3498
0.3659 0.3087 0.3087 0.3043 0.1722 0.1722 0.1024 0.1024 0.1703 0.1703
0.1534 0.1534 0.1652 0.0987 0.0987 0.1288 0.0574 0.0574 0.0339 0.0879
0.0879 0.0688 0.0556 0.0556 0.0510 0.0182 0.0097 0.0097 0.0032 0.0016
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -341762.16656847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3115.13262949
PAW double counting = 79424154.79521278-79447008.12084733
entropy T*S EENTRO = 0.00581360
eigenvalues EBANDS = -3706408.27839746
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3686368.05652158 eV
energy without entropy = -3686368.06233518 energy(sigma->0) = -3686368.05845944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2636
total energy-change (2. order) :-0.9331981E+07 (-0.2338723E+05)
number of electron 733.1926578 magnetization
augmentation part 323.2708747 magnetization
Broyden mixing:
rms(total) = 0.31856E+03 rms(broyden)= 0.31856E+03
rms(prec ) = 0.32129E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
2.4784 1.7574 1.2735 0.6645 0.4435 0.4435 0.4746 0.3984 0.3984 0.3621
0.3621 0.3608 0.3001 0.3001 0.3104 0.1544 0.1544 0.1066 0.1066 0.1741
0.1741 0.1429 0.1429 0.1656 0.1072 0.1072 0.1295 0.0567 0.0567 0.0340
0.0869 0.0869 0.0690 0.0566 0.0566 0.0512 0.0184 0.0090 0.0090 0.0026
0.0021 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -353275.74836722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3193.88098289
PAW double counting = 77694524.19245464-77717126.86224361
entropy T*S EENTRO = 0.01244644
eigenvalues EBANDS = -13027204.74728062
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13018348.69637168 eV
energy without entropy =-13018348.70881812 energy(sigma->0) =-13018348.70052049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2756
total energy-change (2. order) :-0.9027653E+08 (-0.2630768E+05)
number of electron 749.7916036 magnetization
augmentation part 433.3149473 magnetization
Broyden mixing:
rms(total) = 0.34914E+03 rms(broyden)= 0.34914E+03
rms(prec ) = 0.35520E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2999
2.4695 1.7561 1.2920 0.6798 0.4670 0.4670 0.4944 0.3831 0.3831 0.4087
0.4087 0.3143 0.3143 0.3022 0.3022 0.2108 0.2108 0.1060 0.1060 0.1722
0.1722 0.1379 0.1379 0.0650 0.1581 0.1378 0.1378 0.0713 0.0713 0.0899
0.0899 0.0503 0.0503 0.0740 0.0580 0.0580 0.0418 0.0130 0.0130 0.0183
0.0022 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -365277.41808160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3145.31837189
PAW double counting = 74463359.59041671-74485461.46684471
entropy T*S EENTRO = -0.05583580
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 : 2624
total energy-change (2. order) : 0.9847400E+08 (-0.4728692E+06)
number of electron 771.0217183 magnetization
augmentation part 448.2265918 magnetization
Broyden mixing:
rms(total) = 0.36336E+03 rms(broyden)= 0.36336E+03
rms(prec ) = 0.37075E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3061
2.4906 1.7228 1.5417 0.6590 0.5133 0.5133 0.4804 0.4429 0.4429 0.3974
0.3974 0.2962 0.2962 0.3059 0.3059 0.2434 0.2434 0.2010 0.2010 0.1096
0.1096 0.1679 0.1294 0.1294 0.1217 0.1217 0.1266 0.0841 0.0841 0.0878
0.0878 0.0397 0.0486 0.0486 0.0753 0.0573 0.0573 0.0454 0.0186 0.0112
0.0112 0.0017 0.0013 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -366075.73610924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3147.58914882
PAW double counting = 73437983.40694191-73460057.32911222
entropy T*S EENTRO = 0.02759993
eigenvalues EBANDS = -4817420.97508417
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4820882.44097917 eV
energy without entropy = -4820882.46857909 energy(sigma->0) = -4820882.45017914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.2190204E+09 (-0.3197886E+06)
number of electron 821.2143734 magnetization
augmentation part 445.1679040 magnetization
Broyden mixing:
rms(total) = 0.33991E+03 rms(broyden)= 0.33991E+03
rms(prec ) = 0.34537E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3334
2.4827 1.6818 1.5544 0.9452 0.6257 0.6257 0.4050 0.4050 0.4131 0.4131
0.3647 0.3475 0.2294 0.2294 0.2517 0.2517 0.1480 0.1480 0.1860 0.1860
0.1759 0.1759 0.1379 0.1379 0.0908 0.0908 0.1236 0.0941 0.0941 0.0652
0.0652 0.0275 0.0401 0.0401 0.0480 0.0151 0.0152 0.0014 0.0014 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -368070.60559151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.52277722
PAW double counting = 71013809.11505118-71035794.62944412
entropy T*S EENTRO = -0.01915926
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 : 2672
total energy-change (2. order) :-0.9597195E+08 (-0.4186952E+07)
number of electron 718.8649292 magnetization
augmentation part 479.3090137 magnetization
Broyden mixing:
rms(total) = 0.36914E+03 rms(broyden)= 0.36914E+03
rms(prec ) = 0.37847E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3612
2.3736 2.0554 1.4899 1.4899 0.6855 0.6195 0.6195 0.4409 0.4409 0.4086
0.4086 0.3500 0.3500 0.2433 0.2433 0.2424 0.2293 0.2293 0.1396 0.1396
0.1730 0.1730 0.1428 0.1428 0.0871 0.0871 0.1589 0.1285 0.0933 0.0933
0.0692 0.0692 0.0387 0.0387 0.0482 0.0278 0.0213 0.0151 0.0014 0.0014
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -360774.66968822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.39203379
PAW double counting = 62329933.31351037-62352813.18725497
entropy T*S EENTRO = 0.00662207
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 : 2920
total energy-change (2. order) : 0.2022808E+09 (-0.1881206E+08)
number of electron 762.8965166 magnetization
augmentation part 565.6697655 magnetization
Broyden mixing:
rms(total) = 0.39939E+03 rms(broyden)= 0.39938E+03
rms(prec ) = 0.41205E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3530
2.3899 2.0413 1.4812 1.4812 0.6560 0.6191 0.6191 0.4374 0.4374 0.4077
0.4077 0.3534 0.3534 0.2577 0.2577 0.2351 0.2351 0.2387 0.1768 0.1768
0.1391 0.1391 0.1409 0.1409 0.1432 0.1362 0.0796 0.0796 0.1036 0.0908
0.0908 0.0271 0.0398 0.0398 0.0188 0.0496 0.0496 0.0255 0.0255 0.0013
0.0013 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -355350.50477081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3107.96263481
PAW double counting = 48282709.72761454-48306273.54725114
entropy T*S EENTRO = 0.00588375
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2684
total energy-change (2. order) :-0.6858971E+08 (-0.7086881E+05)
number of electron 682.0920670 magnetization
augmentation part 562.7535942 magnetization
Broyden mixing:
rms(total) = 0.35554E+03 rms(broyden)= 0.35553E+03
rms(prec ) = 0.36441E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3511
2.4173 2.0414 1.5008 1.5008 0.6086 0.6086 0.6372 0.4512 0.4512 0.4101
0.4101 0.3730 0.3730 0.2680 0.2680 0.2353 0.2218 0.2218 0.1966 0.1966
0.1708 0.1708 0.1252 0.1252 0.0784 0.0784 0.1038 0.1038 0.1325 0.1325
0.1013 0.1013 0.0393 0.0393 0.0477 0.0477 0.0506 0.0267 0.0150 0.0148
0.0014 0.0014 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -355646.74388255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3155.43683283
PAW double counting = 48163238.76186743-48186543.24054686
entropy T*S EENTRO = -0.02068625
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.3095467E+08 (-0.1018178E+08)
number of electron 881.0275530 magnetization
augmentation part 477.7789161 magnetization
Broyden mixing:
rms(total) = 0.32755E+03 rms(broyden)= 0.32752E+03
rms(prec ) = 0.33348E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3493
2.4508 2.0297 1.5424 1.5424 0.6278 0.6278 0.6351 0.4533 0.4533 0.4191
0.4191 0.3690 0.3690 0.2580 0.2580 0.2410 0.2248 0.2248 0.1836 0.1836
0.1881 0.1881 0.0927 0.0927 0.1260 0.1260 0.1354 0.1354 0.0981 0.0981
0.1099 0.0866 0.0866 0.0272 0.0204 0.0530 0.0530 0.0540 0.0328 0.0328
0.0163 0.0014 0.0014 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -356577.74479298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3102.20291347
PAW double counting = 45720369.99061942-45744599.27972811
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( 110) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.1480602E+09 (-0.5703285E+06)
number of electron 789.1011145 magnetization
augmentation part 654.5640225 magnetization
Broyden mixing:
rms(total) = 0.41511E+03 rms(broyden)= 0.41510E+03
rms(prec ) = 0.42902E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3453
2.3908 1.9480 1.5627 1.3386 0.5278 0.5278 0.4113 0.4113 0.3998 0.3912
0.2869 0.2869 0.3004 0.3004 0.2492 0.2359 0.2359 0.1994 0.1994 0.1872
0.1872 0.1528 0.1528 0.1224 0.1224 0.0466 0.0711 0.0711 0.0896 0.0896
0.0848 0.0378 0.0378 0.0159 0.0159 0.0463 0.0463 0.0308 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -353888.43822966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3290.81699598
PAW double counting = 44536256.29514429-44560277.37062769
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -7114188.55959098
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7107266.67487434 eV
energy without entropy = -7107266.68067225 energy(sigma->0) = -7107266.67680698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.5002705E+09 (-0.7180289E+06)
number of electron 830.7433263 magnetization
augmentation part 512.4781758 magnetization
Broyden mixing:
rms(total) = 0.34009E+03 rms(broyden)= 0.34002E+03
rms(prec ) = 0.34958E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3434
2.4638 1.9276 1.5842 1.3569 0.5038 0.5038 0.4400 0.4400 0.3927 0.3927
0.2772 0.2772 0.2932 0.2932 0.2281 0.2281 0.2692 0.2257 0.2257 0.1902
0.1902 0.1477 0.1477 0.1406 0.1406 0.0480 0.1241 0.0659 0.0659 0.0200
0.0200 0.0360 0.0360 0.0905 0.0846 0.0846 0.0455 0.0455 0.0305 0.0007
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -351500.47260113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.56670412
PAW double counting = 33807389.24641734-33832971.50511508
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( 112) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.1939316E+09 (-0.9574363E+07)
number of electron 749.0899634 magnetization
augmentation part 585.5610570 magnetization
Broyden mixing:
rms(total) = 0.24457E+04 rms(broyden)= 0.24457E+04
rms(prec ) = 0.24477E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3315
2.3396 1.9194 1.5876 1.3133 0.5124 0.5124 0.4403 0.4403 0.3964 0.3704
0.2749 0.2749 0.2942 0.2942 0.2280 0.2280 0.2687 0.2309 0.2309 0.1822
0.1822 0.1490 0.1490 0.1395 0.1395 0.0532 0.1290 0.1090 0.0699 0.0699
0.0799 0.0799 0.0175 0.0175 0.0338 0.0338 0.0484 0.0484 0.0321 0.0006
0.0001 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349342.97064851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3304.06278125
PAW double counting = 31279443.36982422-31305116.37708416
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( 113) ---------------------------------------
eigenvalue-minimisations : 3532
total energy-change (2. order) :-0.9128415E+07 (-0.5755389E+07)
number of electron 728.0232970 magnetization
augmentation part 630.5501922 magnetization
Broyden mixing:
rms(total) = 0.40110E+03 rms(broyden)= 0.40108E+03
rms(prec ) = 0.41498E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3384
2.3300 1.8636 1.5723 1.3189 0.7646 0.4706 0.4706 0.4334 0.4334 0.4181
0.3760 0.2718 0.2718 0.2902 0.2902 0.2447 0.2447 0.2759 0.2759 0.2319
0.1560 0.1560 0.1493 0.1493 0.0515 0.1460 0.1201 0.1201 0.0741 0.0741
0.1102 0.0872 0.0758 0.0529 0.0529 0.0370 0.0370 0.0325 0.0105 0.0105
0.0004 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -349246.22622941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.25841422
PAW double counting = 31371479.02986494-31395427.16536089
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( 114) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) : 0.6865517E+09 (-0.1830506E+08)
number of electron 705.0346184 magnetization
augmentation part 621.9966877 magnetization
Broyden mixing:
rms(total) = 0.37535E+03 rms(broyden)= 0.37534E+03
rms(prec ) = 0.38852E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3399
2.3110 2.0817 1.5597 1.3205 0.5331 0.5331 0.5444 0.4497 0.4497 0.4307
0.4307 0.3940 0.2632 0.2632 0.3281 0.2857 0.2857 0.1843 0.1843 0.2412
0.2412 0.1567 0.1567 0.1568 0.0516 0.1268 0.1268 0.1280 0.1130 0.1130
0.0605 0.0605 0.0813 0.0813 0.0733 0.0338 0.0338 0.0385 0.0259 0.0116
0.0116 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -348010.78769019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3175.16170245
PAW double counting = 29906229.02920667-29932607.96532926
entropy T*S EENTRO = 0.02458833
eigenvalues EBANDS = -23896300.81730711
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23885974.77919330 eV
energy without entropy =-23885974.80378163 energy(sigma->0) =-23885974.78738941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2900
total energy-change (2. order) :-0.3202980E+08 (-0.5577349E+05)
number of electron 669.2200003 magnetization
augmentation part 604.7370206 magnetization
Broyden mixing:
rms(total) = 0.39140E+03 rms(broyden)= 0.39140E+03
rms(prec ) = 0.40626E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3332
2.3323 2.0275 1.5206 0.9362 0.5441 0.5441 0.3963 0.3963 0.4139 0.3542
0.3542 0.2278 0.2278 0.2990 0.2990 0.2338 0.2338 0.0874 0.1445 0.1445
0.2246 0.1546 0.1546 0.1752 0.1752 0.1535 0.0484 0.1005 0.1005 0.0737
0.0737 0.0431 0.0431 0.0392 0.0212 0.0212 0.0017 0.0003 0.0001 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -347678.17080327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3167.20959370
PAW double counting = 29110307.66934723-29136839.19854415
entropy T*S EENTRO = -0.04510069
eigenvalues EBANDS = -55926271.48525625
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55915773.44512762 eV
energy without entropy =-55915773.40002692 energy(sigma->0) =-55915773.43009406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.9044578E+13 (-0.6905562E+13)
number of electron 920.0669157 magnetization
augmentation part 738.0427724 magnetization
Broyden mixing:
rms(total) = 0.35047E+03 rms(broyden)= 0.35045E+03
rms(prec ) = 0.36012E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3325
2.3904 2.0161 1.5205 0.9715 0.5315 0.5315 0.4119 0.4119 0.3957 0.1518
0.3174 0.3174 0.3211 0.3211 0.3037 0.2410 0.2410 0.1931 0.1931 0.1371
0.1371 0.2083 0.1524 0.1524 0.1649 0.1649 0.1518 0.0484 0.1045 0.1045
0.0728 0.0728 0.0437 0.0437 0.0214 0.0214 0.0018 0.0001 0.0003 0.0072
0.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -357766.60307556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3324.86624689
PAW double counting = 20764306.35446698770312799.96983302
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.9044427E+13 (-0.2824490E+06)
number of electron 716.3524344 magnetization
augmentation part 597.8527485 magnetization
Broyden mixing:
rms(total) = 0.91428E+03 rms(broyden)= 0.91428E+03
rms(prec ) = 0.92313E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3246
2.3904 2.0165 1.5201 0.9726 0.5315 0.5315 0.4117 0.4117 0.3958 0.1505
0.3173 0.3173 0.3209 0.3209 0.3039 0.2409 0.2409 0.1929 0.1929 0.1372
0.1372 0.2078 0.1524 0.1524 0.1649 0.1649 0.1517 0.0485 0.1049 0.1049
0.0728 0.0728 0.0438 0.0438 0.0384 0.0215 0.0215 0.0075 0.0019 0.0001
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -359843.48740864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3548.93355735
PAW double counting = 20415665.78736987-20443335.02447393
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( 118) ---------------------------------------
eigenvalue-minimisations : 3540
total energy-change (2. order) :-0.7960105E+13 (-0.5744138E+13)
number of electron 1030.2585397 magnetization
augmentation part 360.2225752 magnetization
Broyden mixing:
rms(total) = 0.25804E+04 rms(broyden)= 0.25804E+04
rms(prec ) = 0.25816E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
2.4165 2.0060 1.5188 1.0153 0.5286 0.5286 0.3959 0.3959 0.3988 0.3186
0.3186 0.3273 0.3273 0.3037 0.2372 0.2372 0.1854 0.1854 0.1585 0.1585
0.0716 0.1901 0.1901 0.1515 0.1515 0.1596 0.1393 0.1393 0.0479 0.0974
0.0763 0.0763 0.0463 0.0463 0.0290 0.0290 0.0146 0.0141 0.0141 0.0016
0.0003 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -359821.72975351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3330.13457230
PAW double counting = 20294112.81282699-20442561.03028547
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( 119) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.7959924E+13 (-0.1518797E+07)
number of electron 820.1220173 magnetization
augmentation part 387.9764833 magnetization
Broyden mixing:
rms(total) = 0.12177E+04 rms(broyden)= 0.12169E+04
rms(prec ) = 0.12220E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3113
2.4265 2.0018 1.5182 1.0324 0.5277 0.5277 0.3878 0.3878 0.3996 0.3207
0.3207 0.3305 0.3305 0.3037 0.1924 0.1924 0.2357 0.2357 0.1606 0.1606
0.1960 0.1960 0.1523 0.1523 0.1573 0.1410 0.1410 0.0532 0.0447 0.0962
0.0790 0.0790 0.0334 0.0334 0.0500 0.0500 0.0169 0.0169 0.0109 0.0018
0.0016 0.0003 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 262699.97821401
-Hartree energ DENC = -359573.28267923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3821.91114821
PAW double counting = 20571521.05785603-20598436.22278902
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( 120) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 5606 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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