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 2023.10.26 16:27:58
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-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 0.350 0.013 0.325- 99 1.73 80 1.77 4 2.38 40 2.38 119 2.64
2 0.037 0.951 0.325- 76 1.59 97 1.69 4 2.38 24 2.38
3 0.912 0.826 0.241- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.193 0.982 0.283- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.662 0.576 0.241- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.975 0.638 0.241- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.943 0.732 0.283- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.818 0.607 0.199- 5 2.38 6 2.38
9 0.725 0.388 0.241- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.693 0.482 0.283- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.287 0.201 0.325- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.162 0.076 0.241- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.475 0.138 0.241- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.318 0.107 0.199- 12 2.38 13 2.38
15 0.850 0.013 0.241- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.381 0.920 0.199- 29 2.38 39 2.38
17 0.600 0.763 0.241- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.006 0.545 0.283- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.318 0.607 0.283- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.100 0.263 0.241- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.068 0.357 0.283- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.943 0.232 0.199- 20 2.38 57 2.38
23 0.006 0.045 0.199- 12 2.38 15 2.38
24 0.881 0.920 0.283- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.631 0.670 0.283- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.381 0.420 0.283- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.256 0.295 0.199- 20 2.38 35 2.38
28 0.131 0.170 0.283- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.225 0.888 0.241- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.100 0.763 0.325- 94 1.88 92 2.25 7 2.38 45 2.38
31 0.068 0.857 0.199- 3 2.38 29 2.38
32 0.787 0.701 0.325- 73 2.04 25 2.38 7 2.38
33 0.850 0.513 0.325- 71 1.87 73 2.12 10 2.38 18 2.38
34 0.537 0.451 0.325- 87 1.94 26 2.38 10 2.38 111 2.42
35 0.412 0.326 0.241- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.600 0.263 0.325- 85 1.88 84 1.96 38 2.38 58 2.38 110 2.79
37 0.568 0.357 0.199- 9 2.38 35 2.38
38 0.443 0.232 0.283- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.537 0.951 0.241- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.506 0.045 0.283- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.725 0.888 0.325- 82 1.95 78 2.32 24 2.38 46 2.38
42 0.693 0.982 0.199- 15 2.38 39 2.38
43 0.412 0.826 0.325- 96 2.07 77 2.20 45 2.38 46 2.38
44 0.287 0.701 0.241- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.256 0.795 0.283- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.568 0.857 0.283- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.475 0.638 0.325- 77 1.96 87 2.02 79 2.22 25 2.38 19 2.38 106 2.87
48 0.443 0.732 0.199- 17 2.38 44 2.38
49 0.162 0.576 0.325- 91 1.86 92 1.96 18 2.38 19 2.38
50 0.131 0.670 0.199- 6 2.38 44 2.38
51 0.037 0.451 0.241- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.350 0.513 0.241- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.225 0.388 0.325- 90 1.88 26 2.38 21 2.38
54 0.193 0.482 0.199- 51 2.38 52 2.38
55 0.912 0.326 0.325- 68 1.88 72 1.99 21 2.38 58 2.38
56 0.881 0.420 0.199- 9 2.38 51 2.38
57 0.787 0.201 0.241- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.756 0.295 0.283- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.975 0.138 0.325- 69 1.95 68 2.10 28 2.38 62 2.38 102 2.67
60 0.662 0.076 0.325- 81 1.98 67 2.15 82 2.16 62 2.38 40 2.38 108 2.83 109 2.84
61 0.631 0.170 0.199- 13 2.38 57 2.38
62 0.818 0.107 0.283- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.756 0.795 0.199- 3 2.38 17 2.38
64 0.506 0.545 0.199- 5 2.38 52 2.38
65 0.843 0.881 0.412- 105 1.74 107 1.75 125 2.05
66 0.888 0.019 0.432- 105 1.68 122 1.68
67 0.752 0.140 0.371- 102 1.75 109 1.79 60 2.15
68 0.929 0.235 0.339- 102 1.77 55 1.88 59 2.10
69 0.971 0.138 0.384- 102 1.80 122 1.82 59 1.95
70 0.740 0.390 0.371- 111 1.72 103 1.72
71 0.909 0.498 0.376- 103 1.81 124 1.85 33 1.87
72 0.942 0.360 0.382- 123 1.81 103 1.82 55 1.99
73 0.776 0.600 0.343- 113 1.81 32 2.04 33 2.12
74 0.878 0.757 0.400- 107 1.81 125 1.86 104 1.87
75 0.987 0.640 0.393- 124 1.71 104 1.76
76 0.002 0.887 0.354- 2 1.59 125 1.77
77 0.440 0.725 0.349- 106 1.87 47 1.96 117 2.00 43 2.20
78 0.669 0.802 0.373- 106 1.79 107 1.82 41 2.32
79 0.589 0.655 0.377- 113 1.76 106 1.77 47 2.22
80 0.411 0.961 0.359- 1 1.77 108 1.88 119 1.90
81 0.569 0.065 0.374- 108 1.78 109 1.79 60 1.98
82 0.668 0.971 0.344- 108 1.81 41 1.95 60 2.16
83 0.390 0.194 0.354- 11 1.63 110 1.82
84 0.537 0.325 0.362- 110 1.84 111 1.85 36 1.96
85 0.590 0.213 0.374- 109 1.79 36 1.88 110 1.99
86 0.398 0.472 0.410- 112 1.76 114 1.87 115 1.90
87 0.529 0.548 0.336- 113 1.82 34 1.94 47 2.02
88 0.636 0.505 0.400- 112 1.78 113 1.78 111 1.99
89 0.111 0.283 0.404- 123 1.68 121 1.71
90 0.229 0.424 0.378- 114 1.88 53 1.88 115 1.97
91 0.146 0.541 0.378- 49 1.86 124 1.89 115 1.91
92 0.188 0.674 0.340- 117 1.84 49 1.96 30 2.25
93 0.349 0.612 0.394- 115 1.88 116 1.88 117 1.97
94 0.098 0.790 0.380- 118 1.87 30 1.88 125 1.97
95 0.213 0.921 0.394- 119 1.70 118 1.73
96 0.318 0.796 0.376- 118 1.82 117 1.88 43 2.07
97 0.054 0.032 0.346- 2 1.69 120 1.77
98 0.197 0.173 0.368- 120 1.80 11 1.83 121 1.88
99 0.290 0.051 0.365- 1 1.73 120 1.84 119 1.89
100 0.334 0.299 0.397- 114 1.80 121 1.84 110 1.94
101 0.523 0.545 0.475- 153 0.97 112 1.72
102 0.871 0.195 0.384- 67 1.75 68 1.77 69 1.80 127 1.96 59 2.67
103 0.852 0.418 0.401- 70 1.72 71 1.81 72 1.82 128 1.98
104 0.913 0.681 0.429- 75 1.76 74 1.87 129 2.01 137 2.01
105 0.856 0.939 0.453- 66 1.68 65 1.74 130 1.96
106 0.555 0.739 0.386- 79 1.77 78 1.79 77 1.87 131 1.94 47 2.87
107 0.764 0.798 0.415- 65 1.75 74 1.81 78 1.82 132 1.97 125 2.72
108 0.555 0.973 0.378- 81 1.78 82 1.81 80 1.88 133 1.95 60 2.83
109 0.633 0.141 0.401- 67 1.79 81 1.79 85 1.79 134 1.97 60 2.84
110 0.461 0.253 0.392- 83 1.82 84 1.84 100 1.94 135 1.99 85 1.99 36 2.79
111 0.613 0.405 0.385- 70 1.72 84 1.85 88 1.99 136 2.15 34 2.42 112 2.67
112 0.525 0.489 0.435- 101 1.72 86 1.76 88 1.78 136 2.09 111 2.67
113 0.646 0.579 0.368- 79 1.76 88 1.78 73 1.81 87 1.82
114 0.316 0.384 0.416- 100 1.80 86 1.87 90 1.88 138 1.99 115 2.80
115 0.279 0.519 0.398- 93 1.88 86 1.90 91 1.91 90 1.97 139 2.10 116 2.67 114 2.80
116 0.321 0.627 0.449- 93 1.88 140 1.97 141 2.04 139 2.10 115 2.67 117 2.78
117 0.298 0.699 0.377- 92 1.84 96 1.88 93 1.97 77 2.00 141 2.14 116 2.78
118 0.222 0.836 0.406- 95 1.73 96 1.82 94 1.87 142 2.02
119 0.322 0.984 0.403- 95 1.70 99 1.89 80 1.90 143 1.96 1 2.64
120 0.159 0.080 0.375- 97 1.77 98 1.80 99 1.84 144 2.01
121 0.214 0.237 0.411- 89 1.71 100 1.84 98 1.88 145 1.97
122 0.980 0.092 0.433- 66 1.68 69 1.82 146 1.98 144 2.18
123 0.008 0.320 0.423- 89 1.68 72 1.81 147 1.98
124 0.016 0.559 0.402- 75 1.71 71 1.85 91 1.89 148 1.98
125 0.980 0.837 0.400- 76 1.77 74 1.86 94 1.97 149 2.01 65 2.05 107 2.72
126 0.697 0.511 0.729- 150 1.10 223 1.10 152 1.10 151 1.10
127 0.836 0.246 0.433- 154 1.10 156 1.10 155 1.10 102 1.96
128 0.817 0.417 0.460- 157 1.09 159 1.10 158 1.10 103 1.98
129 0.988 0.714 0.481- 160 1.10 162 1.10 161 1.10 104 2.01
130 0.809 0.932 0.510- 165 1.10 164 1.10 163 1.10 105 1.96
131 0.490 0.746 0.440- 168 1.09 166 1.10 167 1.10 106 1.94
132 0.717 0.775 0.471- 171 1.09 170 1.10 169 1.10 107 1.97
133 0.569 0.927 0.430- 173 1.10 174 1.10 172 1.10 108 1.95
134 0.647 0.119 0.459- 175 1.10 176 1.10 177 1.10 109 1.97
135 0.483 0.229 0.450- 178 1.10 179 1.10 180 1.10 110 1.99
136 0.558 0.389 0.447- 182 1.09 183 1.10 181 1.11 112 2.09 111 2.15
137 0.775 0.623 0.449- 186 1.10 185 1.10 184 1.10 104 2.01
138 0.307 0.374 0.476- 188 1.09 189 1.10 187 1.10 114 1.99
139 0.249 0.524 0.461- 192 1.10 190 1.10 191 1.11 115 2.10 116 2.10
140 0.359 0.651 0.506- 195 1.10 194 1.10 193 1.10 116 1.97
141 0.210 0.688 0.433- 198 1.09 196 1.11 197 1.11 116 2.04 117 2.14
142 0.271 0.840 0.465- 199 1.10 201 1.10 200 1.10 118 2.02
143 0.376 0.020 0.456- 204 1.09 202 1.10 203 1.10 119 1.96
144 0.135 0.053 0.433- 207 1.10 205 1.10 206 1.11 120 2.01 122 2.18
145 0.229 0.196 0.466- 209 1.09 210 1.10 208 1.10 121 1.97
146 0.965 0.144 0.484- 211 1.10 212 1.10 213 1.11 122 1.98
147 0.027 0.349 0.480- 214 1.10 215 1.10 216 1.10 123 1.98
148 0.007 0.538 0.461- 219 1.09 218 1.10 217 1.10 124 1.98
149 0.026 0.875 0.455- 222 1.09 221 1.10 220 1.11 125 2.01
150 0.783 0.511 0.735- 126 1.10
151 0.654 0.521 0.757- 126 1.10
152 0.661 0.460 0.717- 126 1.10
153 0.592 0.573 0.483- 101 0.97
154 0.875 0.280 0.457- 127 1.10
155 0.768 0.271 0.422- 127 1.10
156 0.803 0.200 0.451- 127 1.10
157 0.884 0.430 0.481- 128 1.09
158 0.763 0.456 0.464- 128 1.10
159 0.771 0.367 0.469- 128 1.10
160 0.064 0.750 0.481- 129 1.10
161 0.932 0.737 0.501- 129 1.10
162 0.004 0.667 0.498- 129 1.10
163 0.855 0.976 0.526- 130 1.10
164 0.723 0.937 0.513- 130 1.10
165 0.822 0.884 0.525- 130 1.10
166 0.402 0.747 0.439- 131 1.10
167 0.507 0.702 0.459- 131 1.10
168 0.522 0.793 0.457- 131 1.09
169 0.794 0.776 0.489- 132 1.10
170 0.674 0.814 0.485- 132 1.10
171 0.670 0.723 0.477- 132 1.09
172 0.605 0.967 0.452- 133 1.10
173 0.494 0.900 0.444- 133 1.10
174 0.625 0.890 0.427- 133 1.10
175 0.662 0.163 0.481- 134 1.10
176 0.574 0.086 0.470- 134 1.10
177 0.714 0.089 0.461- 134 1.10
178 0.433 0.252 0.472- 135 1.10
179 0.467 0.173 0.456- 135 1.10
180 0.569 0.245 0.459- 135 1.10
181 0.579 0.416 0.477- 136 1.11
182 0.486 0.351 0.453- 136 1.09
183 0.625 0.359 0.445- 136 1.10
184 0.772 0.631 0.482- 137 1.10
185 0.698 0.636 0.437- 137 1.10
186 0.774 0.567 0.444- 137 1.10
187 0.356 0.419 0.491- 138 1.10
188 0.226 0.369 0.490- 138 1.09
189 0.341 0.328 0.486- 138 1.10
190 0.191 0.546 0.481- 139 1.10
191 0.201 0.472 0.454- 139 1.11
192 0.315 0.512 0.481- 139 1.10
193 0.288 0.630 0.526- 140 1.10
194 0.428 0.626 0.517- 140 1.10
195 0.377 0.707 0.512- 140 1.10
196 0.144 0.697 0.412- 141 1.11
197 0.161 0.642 0.448- 141 1.11
198 0.218 0.729 0.456- 141 1.09
199 0.351 0.823 0.469- 142 1.10
200 0.282 0.894 0.475- 142 1.10
201 0.217 0.811 0.488- 142 1.10
202 0.400 0.076 0.456- 143 1.10
203 0.310 0.008 0.479- 143 1.10
204 0.444 0.997 0.468- 143 1.09
205 0.100 0.054 0.464- 144 1.10
206 0.132 0.997 0.427- 144 1.11
207 0.218 0.077 0.441- 144 1.10
208 0.249 0.240 0.487- 145 1.10
209 0.153 0.167 0.478- 145 1.09
210 0.292 0.164 0.469- 145 1.10
211 0.996 0.200 0.486- 146 1.10
212 0.879 0.136 0.492- 146 1.10
213 0.007 0.119 0.508- 146 1.11
214 0.076 0.400 0.486- 147 1.10
215 0.953 0.347 0.498- 147 1.10
216 0.073 0.310 0.494- 147 1.10
217 0.057 0.580 0.479- 148 1.10
218 0.924 0.540 0.471- 148 1.10
219 0.028 0.489 0.473- 148 1.09
220 0.025 0.932 0.455- 149 1.11
221 0.967 0.850 0.478- 149 1.10
222 0.106 0.872 0.469- 149 1.09
223 0.688 0.551 0.706- 126 1.10
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)
0.349522640 0.013425060 0.324739460
0.037022640 0.950925060 0.324739460
0.912022640 0.825925060 0.241192540
0.193272640 0.982175060 0.282966000
0.662022640 0.575925060 0.241192540
0.974522640 0.638425060 0.241192540
0.943272640 0.732175060 0.282966000
0.818272640 0.607175060 0.199419080
0.724522640 0.388425060 0.241192540
0.693272640 0.482175060 0.282966000
0.287022640 0.200925060 0.324739460
0.162022640 0.075925060 0.241192540
0.474522640 0.138425060 0.241192540
0.318272640 0.107175060 0.199419080
0.849522640 0.013425060 0.241192540
0.380772640 0.919675060 0.199419080
0.599522640 0.763425060 0.241192540
0.005772640 0.544675060 0.282966000
0.318272640 0.607175060 0.282966000
0.099522640 0.263425060 0.241192540
0.068272640 0.357175060 0.282966000
0.943272640 0.232175060 0.199419080
0.005772640 0.044675060 0.199419080
0.880772640 0.919675060 0.282966000
0.630772640 0.669675060 0.282966000
0.380772640 0.419675060 0.282966000
0.255772640 0.294675060 0.199419080
0.130772640 0.169675060 0.282966000
0.224522640 0.888425060 0.241192540
0.099522640 0.763425060 0.324739460
0.068272640 0.857175060 0.199419080
0.787022640 0.700925060 0.324739460
0.849522640 0.513425060 0.324739460
0.537022640 0.450925060 0.324739460
0.412022640 0.325925060 0.241192540
0.599522640 0.263425060 0.324739460
0.568272640 0.357175060 0.199419080
0.443272640 0.232175060 0.282966000
0.537022640 0.950925060 0.241192540
0.505772640 0.044675060 0.282966000
0.724522640 0.888425060 0.324739460
0.693272640 0.982175060 0.199419080
0.412022640 0.825925060 0.324739460
0.287022640 0.700925060 0.241192540
0.255772640 0.794675060 0.282966000
0.568272640 0.857175060 0.282966000
0.474522640 0.638425060 0.324739460
0.443272640 0.732175060 0.199419080
0.162022640 0.575925060 0.324739460
0.130772640 0.669675060 0.199419080
0.037022640 0.450925060 0.241192540
0.349522640 0.513425060 0.241192540
0.224522640 0.388425060 0.324739460
0.193272640 0.482175060 0.199419080
0.912022640 0.325925060 0.324739460
0.880772640 0.419675060 0.199419080
0.787022640 0.200925060 0.241192540
0.755772640 0.294675060 0.282966000
0.974522640 0.138425060 0.324739460
0.662022640 0.075925060 0.324739460
0.630772640 0.169675060 0.199419080
0.818272640 0.107175060 0.282966000
0.755772640 0.794675060 0.199419080
0.505772640 0.544675060 0.199419080
0.843260850 0.880581210 0.412270570
0.888054770 0.019297890 0.432370060
0.751681160 0.140135320 0.370559360
0.928500150 0.234801520 0.339126720
0.971324070 0.137629100 0.384310200
0.740199540 0.390496740 0.370542800
0.908747970 0.498141380 0.375932950
0.942237770 0.359924910 0.381628860
0.776175800 0.599754350 0.343052730
0.877753020 0.756674580 0.399627950
0.987088220 0.640244370 0.392951990
0.001949380 0.886939900 0.354477880
0.440429750 0.724736000 0.348730610
0.669487310 0.802357070 0.372859920
0.589153470 0.655224640 0.376817980
0.410924640 0.961430120 0.359175190
0.569214740 0.065496850 0.374067880
0.668225410 0.970523070 0.343769470
0.390145580 0.194141530 0.354318160
0.537181230 0.324821790 0.362387220
0.589962400 0.212503370 0.373892170
0.398026840 0.471683800 0.410031130
0.528662790 0.547722670 0.335938280
0.636300740 0.505004440 0.400164850
0.110525920 0.283285940 0.403501130
0.229071090 0.423816800 0.378379390
0.145905080 0.541400120 0.377869290
0.188090930 0.674476350 0.340355220
0.348822700 0.611507680 0.393603250
0.097578390 0.789696200 0.379944930
0.212833230 0.921425750 0.393695480
0.318355390 0.796349680 0.375915580
0.054475540 0.031567600 0.345620540
0.196513470 0.172899360 0.367572400
0.290282930 0.051265390 0.365166370
0.334414150 0.299480300 0.396661940
0.523105580 0.545028620 0.475181070
0.870950250 0.194784470 0.384338250
0.851796430 0.417630160 0.400581010
0.912759380 0.681059120 0.428935190
0.855642330 0.939416740 0.452678780
0.554839110 0.738539250 0.386115160
0.764055340 0.798173890 0.414852390
0.555196760 0.973334650 0.378259700
0.632510060 0.141233890 0.400667450
0.460662340 0.253025400 0.392114070
0.613471030 0.405074610 0.384951070
0.525207020 0.489214430 0.434669780
0.645690510 0.579038410 0.367743460
0.315551090 0.383518960 0.415503310
0.279267430 0.518776560 0.398353810
0.321126130 0.626562890 0.449201130
0.298389060 0.698581500 0.377277830
0.221500940 0.835958580 0.406039000
0.321762930 0.983621900 0.402941160
0.159373720 0.080405950 0.374612230
0.214473040 0.236572820 0.411075900
0.980164740 0.092383660 0.432505390
0.007593860 0.319931890 0.422585800
0.015727080 0.558697330 0.402191270
0.979695270 0.837407670 0.399868790
0.696683090 0.510691790 0.728857200
0.836360320 0.246238370 0.432964730
0.816697830 0.416924570 0.459513850
0.987743990 0.713548210 0.481430490
0.809370900 0.932164540 0.509863850
0.490396150 0.746083610 0.439563370
0.717454680 0.774562610 0.471465410
0.569070180 0.927405330 0.430357700
0.646722730 0.119179360 0.459049950
0.483492310 0.228829660 0.450164260
0.557937240 0.389294240 0.446824890
0.774934950 0.622672450 0.448724450
0.306649130 0.374115330 0.476113720
0.249298960 0.523576070 0.461387870
0.358884600 0.650515810 0.506449730
0.209595350 0.687983490 0.433358390
0.271383190 0.839809160 0.464798240
0.375974470 0.019675740 0.456118510
0.134565840 0.053055480 0.433326670
0.228632430 0.196448440 0.465752930
0.965479950 0.144440370 0.483647940
0.027205870 0.348879510 0.480336640
0.007360600 0.537632190 0.461346450
0.026401810 0.874787860 0.455440100
0.782951900 0.510824800 0.735457270
0.654473940 0.521088050 0.757063240
0.660873680 0.459723130 0.716708160
0.591680970 0.572924140 0.483076030
0.874526750 0.280361920 0.457411720
0.767739210 0.270776320 0.421999290
0.803072510 0.200360650 0.451220820
0.883773720 0.430039940 0.480854980
0.763408830 0.456369990 0.464099260
0.771217320 0.366708120 0.469458690
0.064049830 0.750094020 0.480638450
0.931888940 0.737157670 0.501232120
0.004146450 0.667398970 0.498441540
0.855490160 0.976476450 0.526494590
0.722862450 0.936690560 0.513182000
0.822350010 0.884244280 0.525478520
0.402467410 0.746587380 0.438739360
0.506893870 0.702482300 0.458637590
0.522218010 0.793127300 0.456699130
0.793811700 0.776094520 0.488622890
0.673974620 0.813629060 0.485296230
0.669784060 0.723410200 0.477195800
0.605358570 0.967112010 0.452405040
0.494446960 0.899649550 0.444056180
0.625441070 0.889848830 0.426690020
0.662490380 0.162732800 0.480621960
0.573849470 0.085517220 0.470330960
0.714093630 0.088688260 0.461316390
0.433325980 0.251878800 0.472238700
0.466737860 0.172521600 0.455855900
0.568586880 0.245109390 0.459281010
0.578707420 0.415851750 0.476523240
0.485681330 0.351253560 0.452845370
0.625495040 0.358855410 0.445394510
0.772074180 0.630928690 0.482065450
0.698241450 0.635995610 0.436592710
0.774339220 0.566897200 0.443644170
0.355739810 0.418798150 0.491304720
0.226140050 0.368512260 0.490151430
0.341448980 0.328130380 0.485521670
0.191412490 0.545913160 0.480561650
0.200900780 0.472397380 0.454023990
0.314828410 0.511779490 0.481233780
0.288337280 0.630107400 0.525684060
0.427617860 0.626396340 0.517263240
0.377400070 0.706804650 0.511760300
0.143956150 0.696935170 0.412022340
0.160553470 0.642295610 0.448395630
0.218070890 0.728936070 0.456347250
0.350548130 0.822595780 0.468881410
0.282200990 0.894430080 0.474873490
0.216909920 0.811124850 0.487615160
0.400219400 0.076418050 0.455757350
0.309751020 0.008069430 0.478516740
0.444308940 0.996951060 0.468287000
0.100480370 0.053737630 0.464390070
0.132291950 0.997113140 0.426857280
0.218408450 0.076904850 0.440745770
0.249288880 0.240332830 0.486929610
0.153059100 0.167165870 0.477500450
0.292367360 0.164029270 0.469414780
0.995951450 0.200258600 0.485808950
0.879031430 0.135834430 0.492251030
0.006773920 0.119339970 0.508088060
0.075662140 0.400158610 0.485710460
0.952644290 0.347183700 0.498365810
0.072962120 0.310474920 0.493908180
0.056542920 0.579744140 0.478555490
0.923546080 0.540310540 0.470682500
0.027782610 0.488578180 0.472794700
0.024616600 0.931790050 0.455117070
0.966853290 0.850141700 0.478011440
0.105541710 0.872210940 0.469223190
0.688401650 0.551139580 0.706256030
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 = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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-08 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)
0.34952264 0.01342506 0.32473946
0.03702264 0.95092506 0.32473946
0.91202264 0.82592506 0.24119254
0.19327264 0.98217506 0.28296600
0.66202264 0.57592506 0.24119254
0.97452264 0.63842506 0.24119254
0.94327264 0.73217506 0.28296600
0.81827264 0.60717506 0.19941908
0.72452264 0.38842506 0.24119254
0.69327264 0.48217506 0.28296600
0.28702264 0.20092506 0.32473946
0.16202264 0.07592506 0.24119254
0.47452264 0.13842506 0.24119254
0.31827264 0.10717506 0.19941908
0.84952264 0.01342506 0.24119254
0.38077264 0.91967506 0.19941908
0.59952264 0.76342506 0.24119254
0.00577264 0.54467506 0.28296600
0.31827264 0.60717506 0.28296600
0.09952264 0.26342506 0.24119254
0.06827264 0.35717506 0.28296600
0.94327264 0.23217506 0.19941908
0.00577264 0.04467506 0.19941908
0.88077264 0.91967506 0.28296600
0.63077264 0.66967506 0.28296600
0.38077264 0.41967506 0.28296600
0.25577264 0.29467506 0.19941908
0.13077264 0.16967506 0.28296600
0.22452264 0.88842506 0.24119254
0.09952264 0.76342506 0.32473946
0.06827264 0.85717506 0.19941908
0.78702264 0.70092506 0.32473946
0.84952264 0.51342506 0.32473946
0.53702264 0.45092506 0.32473946
0.41202264 0.32592506 0.24119254
0.59952264 0.26342506 0.32473946
0.56827264 0.35717506 0.19941908
0.44327264 0.23217506 0.28296600
0.53702264 0.95092506 0.24119254
0.50577264 0.04467506 0.28296600
0.72452264 0.88842506 0.32473946
0.69327264 0.98217506 0.19941908
0.41202264 0.82592506 0.32473946
0.28702264 0.70092506 0.24119254
0.25577264 0.79467506 0.28296600
0.56827264 0.85717506 0.28296600
0.47452264 0.63842506 0.32473946
0.44327264 0.73217506 0.19941908
0.16202264 0.57592506 0.32473946
0.13077264 0.66967506 0.19941908
0.03702264 0.45092506 0.24119254
0.34952264 0.51342506 0.24119254
0.22452264 0.38842506 0.32473946
0.19327264 0.48217506 0.19941908
0.91202264 0.32592506 0.32473946
0.88077264 0.41967506 0.19941908
0.78702264 0.20092506 0.24119254
0.75577264 0.29467506 0.28296600
0.97452264 0.13842506 0.32473946
0.66202264 0.07592506 0.32473946
0.63077264 0.16967506 0.19941908
0.81827264 0.10717506 0.28296600
0.75577264 0.79467506 0.19941908
0.50577264 0.54467506 0.19941908
0.84326085 0.88058121 0.41227057
0.88805477 0.01929789 0.43237006
0.75168116 0.14013532 0.37055936
0.92850015 0.23480152 0.33912672
0.97132407 0.13762910 0.38431020
0.74019954 0.39049674 0.37054280
0.90874797 0.49814138 0.37593295
0.94223777 0.35992491 0.38162886
0.77617580 0.59975435 0.34305273
0.87775302 0.75667458 0.39962795
0.98708822 0.64024437 0.39295199
0.00194938 0.88693990 0.35447788
0.44042975 0.72473600 0.34873061
0.66948731 0.80235707 0.37285992
0.58915347 0.65522464 0.37681798
0.41092464 0.96143012 0.35917519
0.56921474 0.06549685 0.37406788
0.66822541 0.97052307 0.34376947
0.39014558 0.19414153 0.35431816
0.53718123 0.32482179 0.36238722
0.58996240 0.21250337 0.37389217
0.39802684 0.47168380 0.41003113
0.52866279 0.54772267 0.33593828
0.63630074 0.50500444 0.40016485
0.11052592 0.28328594 0.40350113
0.22907109 0.42381680 0.37837939
0.14590508 0.54140012 0.37786929
0.18809093 0.67447635 0.34035522
0.34882270 0.61150768 0.39360325
0.09757839 0.78969620 0.37994493
0.21283323 0.92142575 0.39369548
0.31835539 0.79634968 0.37591558
0.05447554 0.03156760 0.34562054
0.19651347 0.17289936 0.36757240
0.29028293 0.05126539 0.36516637
0.33441415 0.29948030 0.39666194
0.52310558 0.54502862 0.47518107
0.87095025 0.19478447 0.38433825
0.85179643 0.41763016 0.40058101
0.91275938 0.68105912 0.42893519
0.85564233 0.93941674 0.45267878
0.55483911 0.73853925 0.38611516
0.76405534 0.79817389 0.41485239
0.55519676 0.97333465 0.37825970
0.63251006 0.14123389 0.40066745
0.46066234 0.25302540 0.39211407
0.61347103 0.40507461 0.38495107
0.52520702 0.48921443 0.43466978
0.64569051 0.57903841 0.36774346
0.31555109 0.38351896 0.41550331
0.27926743 0.51877656 0.39835381
0.32112613 0.62656289 0.44920113
0.29838906 0.69858150 0.37727783
0.22150094 0.83595858 0.40603900
0.32176293 0.98362190 0.40294116
0.15937372 0.08040595 0.37461223
0.21447304 0.23657282 0.41107590
0.98016474 0.09238366 0.43250539
0.00759386 0.31993189 0.42258580
0.01572708 0.55869733 0.40219127
0.97969527 0.83740767 0.39986879
0.69668309 0.51069179 0.72885720
0.83636032 0.24623837 0.43296473
0.81669783 0.41692457 0.45951385
0.98774399 0.71354821 0.48143049
0.80937090 0.93216454 0.50986385
0.49039615 0.74608361 0.43956337
0.71745468 0.77456261 0.47146541
0.56907018 0.92740533 0.43035770
0.64672273 0.11917936 0.45904995
0.48349231 0.22882966 0.45016426
0.55793724 0.38929424 0.44682489
0.77493495 0.62267245 0.44872445
0.30664913 0.37411533 0.47611372
0.24929896 0.52357607 0.46138787
0.35888460 0.65051581 0.50644973
0.20959535 0.68798349 0.43335839
0.27138319 0.83980916 0.46479824
0.37597447 0.01967574 0.45611851
0.13456584 0.05305548 0.43332667
0.22863243 0.19644844 0.46575293
0.96547995 0.14444037 0.48364794
0.02720587 0.34887951 0.48033664
0.00736060 0.53763219 0.46134645
0.02640181 0.87478786 0.45544010
0.78295190 0.51082480 0.73545727
0.65447394 0.52108805 0.75706324
0.66087368 0.45972313 0.71670816
0.59168097 0.57292414 0.48307603
0.87452675 0.28036192 0.45741172
0.76773921 0.27077632 0.42199929
0.80307251 0.20036065 0.45122082
0.88377372 0.43003994 0.48085498
0.76340883 0.45636999 0.46409926
0.77121732 0.36670812 0.46945869
0.06404983 0.75009402 0.48063845
0.93188894 0.73715767 0.50123212
0.00414645 0.66739897 0.49844154
0.85549016 0.97647645 0.52649459
0.72286245 0.93669056 0.51318200
0.82235001 0.88424428 0.52547852
0.40246741 0.74658738 0.43873936
0.50689387 0.70248230 0.45863759
0.52221801 0.79312730 0.45669913
0.79381170 0.77609452 0.48862289
0.67397462 0.81362906 0.48529623
0.66978406 0.72341020 0.47719580
0.60535857 0.96711201 0.45240504
0.49444696 0.89964955 0.44405618
0.62544107 0.88984883 0.42669002
0.66249038 0.16273280 0.48062196
0.57384947 0.08551722 0.47033096
0.71409363 0.08868826 0.46131639
0.43332598 0.25187880 0.47223870
0.46673786 0.17252160 0.45585590
0.56858688 0.24510939 0.45928101
0.57870742 0.41585175 0.47652324
0.48568133 0.35125356 0.45284537
0.62549504 0.35885541 0.44539451
0.77207418 0.63092869 0.48206545
0.69824145 0.63599561 0.43659271
0.77433922 0.56689720 0.44364417
0.35573981 0.41879815 0.49130472
0.22614005 0.36851226 0.49015143
0.34144898 0.32813038 0.48552167
0.19141249 0.54591316 0.48056165
0.20090078 0.47239738 0.45402399
0.31482841 0.51177949 0.48123378
0.28833728 0.63010740 0.52568406
0.42761786 0.62639634 0.51726324
0.37740007 0.70680465 0.51176030
0.14395615 0.69693517 0.41202234
0.16055347 0.64229561 0.44839563
0.21807089 0.72893607 0.45634725
0.35054813 0.82259578 0.46888141
0.28220099 0.89443008 0.47487349
0.21690992 0.81112485 0.48761516
0.40021940 0.07641805 0.45575735
0.30975102 0.00806943 0.47851674
0.44430894 0.99695106 0.46828700
0.10048037 0.05373763 0.46439007
0.13229195 0.99711314 0.42685728
0.21840845 0.07690485 0.44074577
0.24928888 0.24033283 0.48692961
0.15305910 0.16716587 0.47750045
0.29236736 0.16402927 0.46941478
0.99595145 0.20025860 0.48580895
0.87903143 0.13583443 0.49225103
0.00677392 0.11933997 0.50808806
0.07566214 0.40015861 0.48571046
0.95264429 0.34718370 0.49836581
0.07296212 0.31047492 0.49390818
0.05654292 0.57974414 0.47855549
0.92354608 0.54031054 0.47068250
0.02778261 0.48857818 0.47279470
0.02461660 0.93179005 0.45511707
0.96685329 0.85014170 0.47801144
0.10554171 0.87221094 0.46922319
0.68840165 0.55113958 0.70625603
position of ions in cartesian coordinates (Angst):
4.31810564 0.25815993 10.62774831
-2.43750481 18.28600735 10.62774831
8.85607658 15.88229436 7.89350826
-0.58412516 18.88693560 9.26062828
6.50043937 11.07486838 7.89350826
10.20719867 12.27672488 7.89350826
9.53163763 14.07950962 9.26062828
8.35381902 11.67579663 6.52638823
7.85156146 7.46929890 7.89350826
7.17600042 9.27208364 9.26062828
2.96698355 3.86372941 10.62774831
1.78916495 1.46001642 7.89350826
5.49592425 2.66187292 7.89350826
3.64254460 2.06094467 6.52638823
10.55380564 0.25815993 7.89350826
1.94481554 17.68507911 6.52638823
5.14931728 14.68043787 7.89350826
-1.58864028 10.47394014 9.26062828
2.11811902 11.67579663 9.26062828
0.43804286 5.06558591 7.89350826
-0.23751819 6.86837065 9.26062828
11.05606320 4.46465766 6.52638823
-0.06421471 0.85908818 6.52638823
8.18051554 17.68507911 9.26062828
5.82487833 12.87765313 9.26062828
3.46924111 8.07022715 9.26062828
2.29142251 5.66651416 6.52638823
1.11360390 3.26280117 9.26062828
0.09143589 17.08415086 7.89350826
-1.08638272 14.68043787 10.62774831
-1.76194376 16.48322261 6.52638823
7.67825798 13.47858137 10.62774831
9.02938007 9.87301189 10.62774831
5.32262076 8.67115539 10.62774831
4.14480216 6.26744240 7.89350826
6.67374286 5.06558591 10.62774831
5.99818181 6.86837065 6.52638823
4.82036320 4.46465766 9.26062828
3.79819519 18.28600735 7.89350826
6.17148529 0.85908818 9.26062828
6.32713589 17.08415086 10.62774831
5.65157484 18.88693560 6.52638823
2.62037658 15.88229436 10.62774831
1.44255798 13.47858137 7.89350826
0.76699693 15.28136612 9.26062828
4.47375624 16.48322261 9.26062828
3.97149867 12.27672488 10.62774831
3.29593763 14.07950962 6.52638823
0.26473937 11.07486838 10.62774831
-0.41082167 12.87765313 6.52638823
-0.91307924 8.67115539 7.89350826
2.79368007 9.87301189 7.89350826
1.61586146 7.46929890 10.62774831
0.94030042 9.27208364 6.52638823
10.38050216 6.26744240 10.62774831
9.70494111 8.07022715 6.52638823
9.20268355 3.86372941 7.89350826
8.52712251 5.66651416 9.26062828
11.73162425 2.66187292 10.62774831
8.02486495 1.46001642 10.62774831
7.34930390 3.26280117 6.52638823
9.87824460 2.06094467 9.26062828
7.00269693 15.28136612 6.52638823
4.64705972 10.47394014 6.52638823
7.83188233 16.93331595 13.49237894
11.01644986 0.37109271 14.15017495
8.94726469 2.69476071 12.12729617
10.86382189 4.51516371 11.09860017
11.69416037 2.64656684 12.57731992
8.04075811 7.50913669 12.12675422
9.81460051 9.57911125 12.30315765
10.65366665 6.92124945 12.48956770
7.85143713 11.53309858 11.22708669
8.63982085 14.55062814 13.07862392
10.35836224 12.31170967 12.86013978
-2.67983624 17.05559167 11.60099758
3.28316340 13.93645870 11.41290667
5.90317676 15.42908889 12.20258660
5.34988619 12.59977583 12.33212203
2.19354823 18.48801655 11.75472644
6.89921456 1.25948503 12.24211951
5.37472600 18.66287128 11.25054344
4.27375296 3.73328414 11.59577042
5.70906870 6.24622685 11.85984655
6.70976593 4.08637689 12.23636905
3.52585824 9.07033982 13.41908879
4.92324023 10.53254477 10.99425209
6.39587768 9.71108586 13.09619505
0.51471629 5.44750475 13.20538148
1.56468285 8.14987158 12.38322230
0.16899224 10.41096401 12.36652825
0.28937923 12.96998051 11.13880528
2.48591153 11.75911163 12.88145356
-1.19072703 15.18562411 12.43445772
-0.15496161 17.71874436 12.88447197
1.54238577 15.31356856 12.30258919
0.58314134 0.60703560 11.31112341
1.92365368 3.32480350 12.02954193
3.46393399 0.98581827 11.95079979
3.25754177 5.75891750 12.98155531
4.86214780 10.48073899 15.55125088
10.26810009 3.74564769 12.57823791
9.34980180 8.03090432 13.10981471
9.30693945 13.09656523 14.03776196
7.80691595 18.06470577 14.81481843
4.66792423 14.20189111 12.63639084
7.09532638 15.34864758 13.57687417
3.95652841 18.71693713 12.37930520
7.45768485 2.71588589 13.11264364
4.97366753 4.86560353 12.83271717
6.41583041 7.78946482 12.59829367
5.05852485 9.40744864 14.22543789
6.28726270 11.13473718 12.03514022
2.76607164 7.37495605 13.59817683
1.90118331 9.97591965 13.03692514
2.09459543 12.04861886 14.70100538
1.59145831 13.43351541 12.34717154
0.21371355 16.07523598 13.28843835
1.01391744 18.91475791 13.18705534
1.74246764 1.54618261 12.25993445
1.95350376 4.54922528 13.45328098
11.94236251 1.77651043 14.15460390
-0.88071865 6.15219552 13.82996548
-1.50724629 10.74358424 13.16251369
9.66504025 16.10310155 13.08650589
7.13159024 9.82045192 23.85330958
9.67983996 4.73509095 14.16963672
8.91422436 8.01733604 15.03850977
10.14304812 13.72132081 15.75577565
7.25195731 17.92524811 16.68631422
3.84122867 14.34696692 14.38559041
6.58613819 14.89460966 15.42964847
4.26958104 17.83372991 14.08431645
7.70217773 2.29178381 15.02332771
5.33215842 4.40032661 14.73252574
5.77135830 7.48601297 14.62323818
7.76608812 11.97380685 14.68540508
2.68372201 7.19412703 15.58177371
1.51280155 10.06821281 15.09984082
2.49246753 12.50922642 16.57458031
0.51638819 13.22971881 14.18252003
0.82407519 16.14928150 15.21145200
4.62893960 0.37835865 14.92739048
1.51646616 1.02024117 14.18148193
2.25242444 3.77764534 15.24269614
11.60050946 2.77754555 15.82834613
-0.72438641 6.70884968 15.71997722
-1.54736353 10.33850783 15.09848527
-2.33783044 16.82191154 14.90518815
8.20707755 9.82300966 24.06931008
6.57348639 10.02036892 24.77640866
6.84039262 8.84033968 23.45570795
5.63232963 11.01716158 15.80962923
10.05179115 5.39127671 14.96971336
8.74922609 5.20694846 13.81077076
9.40456870 3.85287598 14.76710378
9.71076781 8.26954072 15.73694093
8.12937271 8.77585979 15.18857648
8.50012121 7.05168857 15.36397455
-1.48813397 14.42408592 15.72985455
9.37447572 14.17532374 16.40382359
-1.98308808 12.83388459 16.31249628
7.69202863 18.77735302 17.23058845
6.15927667 18.01228213 16.79490731
7.55992672 17.00375570 17.19733552
2.74309826 14.35665427 14.35862303
4.17991224 13.50852664 15.00983241
4.09466261 15.25160315 14.94639243
7.53374657 14.92406783 15.99116132
5.92477318 15.64584592 15.88228972
6.14757491 13.91096396 15.61718695
4.60108831 18.59727761 14.80585974
3.42354825 17.29999448 14.53262660
5.08710913 17.11152953 13.96428428
7.76603444 3.12930356 15.72931488
6.89597701 1.64447082 15.39252133
8.63534999 1.70544898 15.09750150
4.63624066 4.84355475 15.45495593
5.29488187 3.31753929 14.91879604
6.34377237 4.71338100 15.03088961
5.94942163 7.99670603 15.59517608
4.98620632 6.75450196 14.82027042
6.70670211 6.90068328 14.57642613
7.70523827 12.13257190 15.77655598
6.76899247 12.23000727 14.28836962
7.92870897 10.90126531 14.51914275
3.15972025 8.05336443 16.07892957
1.69674399 7.08638165 16.04118585
3.25792612 6.30985005 15.88966769
0.72277376 10.49774843 15.72734112
1.06524469 9.08406175 14.85884312
2.36601155 9.84136807 15.74933792
1.67486588 12.11677874 17.20406223
3.42320418 12.04541615 16.92847406
2.55176506 13.59164415 16.74837934
-0.32951687 13.40185697 13.48425512
0.04406284 12.35115441 14.67464378
0.49723172 14.01722480 14.93487645
1.86385386 15.81827330 15.34508191
0.79245725 17.19962562 15.54118471
0.23217144 15.59769071 15.95818134
4.75830897 1.46949648 14.91557079
3.83842638 0.15517275 15.66041735
2.50159913 19.17107371 15.32562865
1.08929285 1.03335871 15.19809382
-1.39018372 19.17419046 13.96975820
2.48938770 1.47885750 14.42428681
2.37624231 4.62152916 15.93574535
1.39919740 3.21455019 15.62715723
3.14612947 3.15423430 15.36253751
11.81035025 3.85091359 15.89906951
10.54861362 2.61205587 16.10989946
-0.27936954 2.29487229 16.62819794
-0.27641123 7.69493159 15.89584622
10.82229658 6.67623976 16.31001786
-0.03665203 5.97034079 16.16413301
-1.06238422 11.14830816 15.66168552
9.87058617 10.39001171 15.40402618
-1.14311410 9.39521374 15.47315215
-2.53388570 17.91804678 14.89461635
9.46605862 16.34797318 15.64388040
-1.34298845 16.77235813 15.35626734
6.90498980 10.59825094 23.11364109
--------------------------------------------------------------------------------------------------------
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 2095748. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30611. 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 1921
Maximum index for augmentation-charges 2375 (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 : 2792
total energy-change (2. order) : 0.1169790E+05 (-0.3864459E+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 = 509168.32653100
-Hartree energ DENC = -599985.34305225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.20671336
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.02021571
eigenvalues EBANDS = -5098.88867982
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11697.90060604 eV
energy without entropy = 11697.88039033 energy(sigma->0) = 11697.89386747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1047534E+05 (-0.1009552E+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 = 509168.32653100
-Hartree energ DENC = -599985.34305225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.20671336
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = -0.02589099
eigenvalues EBANDS = -15574.18647818
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1222.55670098 eV
energy without entropy = 1222.58259197 energy(sigma->0) = 1222.56533131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3396
total energy-change (2. order) :-0.2304853E+04 (-0.2258929E+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 = 509168.32653100
-Hartree energ DENC = -599985.34305225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.20671336
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.08681924
eigenvalues EBANDS = -17879.15169500
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082.29580561 eV
energy without entropy = -1082.38262484 energy(sigma->0) = -1082.32474535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.2274049E+03 (-0.2238131E+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 = 509168.32653100
-Hartree energ DENC = -599985.34305225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.20671336
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.10052241
eigenvalues EBANDS = -18106.57026610
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1309.70067354 eV
energy without entropy = -1309.80119595 energy(sigma->0) = -1309.73418101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.1116322E+02 (-0.1111016E+02)
number of electron 1080.0000880 magnetization
augmentation part 330.2504529 magnetization
Broyden mixing:
rms(total) = 0.66692E+01 rms(broyden)= 0.66665E+01
rms(prec ) = 0.69390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -599985.34305225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.20671336
PAW double counting = 85759.21796173 -100239.23650548
entropy T*S EENTRO = 0.09070390
eigenvalues EBANDS = -18117.72366282
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1320.86388877 eV
energy without entropy = -1320.95459267 energy(sigma->0) = -1320.89412340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.1409328E+03 (-0.4367932E+02)
number of electron 1080.0000883 magnetization
augmentation part 325.8194443 magnetization
Broyden mixing:
rms(total) = 0.32565E+01 rms(broyden)= 0.32547E+01
rms(prec ) = 0.33180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601243.93883898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3324.06588134
PAW double counting = 100521.59368709 -115025.28430329
entropy T*S EENTRO = -0.01113550
eigenvalues EBANDS = -16765.28033085
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1179.93108740 eV
energy without entropy = -1179.91995190 energy(sigma->0) = -1179.92737557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.1403912E+01 (-0.9777829E+01)
number of electron 1080.0000870 magnetization
augmentation part 322.9725911 magnetization
Broyden mixing:
rms(total) = 0.18809E+01 rms(broyden)= 0.18802E+01
rms(prec ) = 0.19232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601273.95252571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3336.26179143
PAW double counting = 114646.77228056 -129167.69945648
entropy T*S EENTRO = 0.03283595
eigenvalues EBANDS = -16728.86605391
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1178.52717537 eV
energy without entropy = -1178.56001131 energy(sigma->0) = -1178.53812068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.2039104E+01 (-0.1911275E+01)
number of electron 1080.0000873 magnetization
augmentation part 323.9197162 magnetization
Broyden mixing:
rms(total) = 0.97148E+00 rms(broyden)= 0.97133E+00
rms(prec ) = 0.10129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.8736 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601497.55948907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3338.09352556
PAW double counting = 119564.65679475 -134125.05885089
entropy T*S EENTRO = -0.02504444
eigenvalues EBANDS = -16465.51895986
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1176.48807115 eV
energy without entropy = -1176.46302671 energy(sigma->0) = -1176.47972301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.9139322E+00 (-0.5695851E+00)
number of electron 1080.0000870 magnetization
augmentation part 323.6387667 magnetization
Broyden mixing:
rms(total) = 0.41132E+00 rms(broyden)= 0.41123E+00
rms(prec ) = 0.49589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.2153 1.0118 1.0118 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601626.40847953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3346.97002567
PAW double counting = 125106.64037436 -139690.73434709
entropy T*S EENTRO = 0.01201701
eigenvalues EBANDS = -16320.97768221
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1175.57413900 eV
energy without entropy = -1175.58615601 energy(sigma->0) = -1175.57814467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.3106501E+00 (-0.2861761E+00)
number of electron 1080.0000871 magnetization
augmentation part 323.5683246 magnetization
Broyden mixing:
rms(total) = 0.24109E+00 rms(broyden)= 0.24102E+00
rms(prec ) = 0.33126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
2.2534 0.9875 0.9875 0.9593 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601781.26131037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3350.67244609
PAW double counting = 126908.63470422 -141499.30730971
entropy T*S EENTRO = -0.02933367
eigenvalues EBANDS = -16162.89663823
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1175.26348888 eV
energy without entropy = -1175.23415521 energy(sigma->0) = -1175.25371099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.2444153E+00 (-0.1427893E+00)
number of electron 1080.0000871 magnetization
augmentation part 323.4456252 magnetization
Broyden mixing:
rms(total) = 0.14791E+00 rms(broyden)= 0.14785E+00
rms(prec ) = 0.17189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.1787 1.4939 0.8884 0.8884 0.7715 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601837.50700962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.42201757
PAW double counting = 127125.20459130 -141716.76050730
entropy T*S EENTRO = 0.00562757
eigenvalues EBANDS = -16106.30774592
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1175.01907361 eV
energy without entropy = -1175.02470118 energy(sigma->0) = -1175.02094947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2952298E-01 (-0.4071044E-01)
number of electron 1080.0000871 magnetization
augmentation part 323.4020926 magnetization
Broyden mixing:
rms(total) = 0.10624E+00 rms(broyden)= 0.10621E+00
rms(prec ) = 0.11575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.0955 1.6748 1.0125 0.8650 0.8650 0.6258 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601866.68961082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.42696424
PAW double counting = 126899.04483177 -141491.07610225
entropy T*S EENTRO = -0.00086175
eigenvalues EBANDS = -16076.61872461
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.98955063 eV
energy without entropy = -1174.98868888 energy(sigma->0) = -1174.98926338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.9527178E-02 (-0.9825295E-02)
number of electron 1080.0000871 magnetization
augmentation part 323.4374062 magnetization
Broyden mixing:
rms(total) = 0.72503E-01 rms(broyden)= 0.72496E-01
rms(prec ) = 0.81430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
2.0413 2.0413 1.2018 1.0060 1.0060 0.8052 0.5744 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601907.62209328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.62922121
PAW double counting = 126674.33556118 -141266.47940307
entropy T*S EENTRO = -0.00215469
eigenvalues EBANDS = -16035.76510759
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.98002345 eV
energy without entropy = -1174.97786876 energy(sigma->0) = -1174.97930522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.5639874E-02 (-0.6096307E-02)
number of electron 1080.0000871 magnetization
augmentation part 323.4414331 magnetization
Broyden mixing:
rms(total) = 0.49233E-01 rms(broyden)= 0.49221E-01
rms(prec ) = 0.61431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
2.4470 2.4470 1.2459 0.9646 0.9646 0.6682 0.6682 0.6073 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601952.28995537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.93064316
PAW double counting = 126451.43411116 -141043.07096446
entropy T*S EENTRO = -0.00204635
eigenvalues EBANDS = -15991.90012452
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.97438358 eV
energy without entropy = -1174.97233722 energy(sigma->0) = -1174.97370146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.8131725E-02 (-0.3716999E-02)
number of electron 1080.0000871 magnetization
augmentation part 323.4550720 magnetization
Broyden mixing:
rms(total) = 0.31663E-01 rms(broyden)= 0.31656E-01
rms(prec ) = 0.39384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.6398 2.6398 1.2288 0.9405 0.9405 0.8719 0.8719 0.6039 0.4122 0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -601996.79922593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.16757334
PAW double counting = 126241.78236216 -140833.22570556
entropy T*S EENTRO = -0.00110476
eigenvalues EBANDS = -15947.81410391
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.96625185 eV
energy without entropy = -1174.96514709 energy(sigma->0) = -1174.96588360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.2013084E-02 (-0.1426247E-02)
number of electron 1080.0000871 magnetization
augmentation part 323.4681459 magnetization
Broyden mixing:
rms(total) = 0.22258E-01 rms(broyden)= 0.22253E-01
rms(prec ) = 0.27331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
2.9230 2.4141 1.2719 1.0307 1.0307 0.9222 0.9222 0.7624 0.6124 0.4142
0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602025.71926720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.30628018
PAW double counting = 126172.09782390 -140763.59451038
entropy T*S EENTRO = -0.00147842
eigenvalues EBANDS = -15918.97703966
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.96423877 eV
energy without entropy = -1174.96276035 energy(sigma->0) = -1174.96374596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3087241E-02 (-0.1211793E-02)
number of electron 1080.0000871 magnetization
augmentation part 323.4662467 magnetization
Broyden mixing:
rms(total) = 0.15662E-01 rms(broyden)= 0.15649E-01
rms(prec ) = 0.20203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.9227 2.3831 1.0115 1.0115 1.1163 1.0092 1.0092 0.8161 0.8161 0.5926
0.4161 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602044.61952271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.43241573
PAW double counting = 126208.15990635 -140799.54902592
entropy T*S EENTRO = -0.00097603
eigenvalues EBANDS = -15900.31407622
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.96732601 eV
energy without entropy = -1174.96634998 energy(sigma->0) = -1174.96700066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.2936738E-02 (-0.2517849E-03)
number of electron 1080.0000871 magnetization
augmentation part 323.4579394 magnetization
Broyden mixing:
rms(total) = 0.11475E-01 rms(broyden)= 0.11473E-01
rms(prec ) = 0.15864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.9231 2.2031 2.2031 1.2579 0.9970 0.9970 0.9049 0.9049 0.8193 0.8193
0.6022 0.4149 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602056.84824356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.48565125
PAW double counting = 126232.34975431 -140823.64165920
entropy T*S EENTRO = -0.00068662
eigenvalues EBANDS = -15888.23903173
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.97026275 eV
energy without entropy = -1174.96957613 energy(sigma->0) = -1174.97003387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.6914128E-02 (-0.4009342E-03)
number of electron 1080.0000871 magnetization
augmentation part 323.4551544 magnetization
Broyden mixing:
rms(total) = 0.82830E-02 rms(broyden)= 0.82758E-02
rms(prec ) = 0.10830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
3.6488 2.5492 2.1214 1.3180 0.9905 0.9905 0.8435 0.8435 0.9054 0.9054
0.7439 0.6035 0.4152 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602085.02105521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.56453761
PAW double counting = 126242.93284172 -140834.13193990
entropy T*S EENTRO = -0.00047372
eigenvalues EBANDS = -15860.24504017
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.97717687 eV
energy without entropy = -1174.97670315 energy(sigma->0) = -1174.97701897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5031929E-02 (-0.1766013E-03)
number of electron 1080.0000871 magnetization
augmentation part 323.4545257 magnetization
Broyden mixing:
rms(total) = 0.91890E-02 rms(broyden)= 0.91871E-02
rms(prec ) = 0.10349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
4.3220 2.6729 2.2016 1.3631 0.9224 0.9224 0.9880 0.9880 0.9052 0.9052
0.7812 0.7812 0.5986 0.4153 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602104.12879598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59500089
PAW double counting = 126223.78591340 -140814.91835186
entropy T*S EENTRO = -0.00052165
eigenvalues EBANDS = -15841.23940639
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.98220880 eV
energy without entropy = -1174.98168715 energy(sigma->0) = -1174.98203492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3509948E-02 (-0.1036726E-03)
number of electron 1080.0000871 magnetization
augmentation part 323.4565270 magnetization
Broyden mixing:
rms(total) = 0.46305E-02 rms(broyden)= 0.46273E-02
rms(prec ) = 0.56097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
4.7876 2.7570 2.2863 1.3445 1.0128 1.0128 0.9627 0.9627 0.9264 0.9264
0.7981 0.7981 0.6764 0.6041 0.4152 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602114.63063819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.60394672
PAW double counting = 126227.06733495 -140818.25973131
entropy T*S EENTRO = -0.00054175
eigenvalues EBANDS = -15830.69004196
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.98571875 eV
energy without entropy = -1174.98517700 energy(sigma->0) = -1174.98553817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.2470075E-02 (-0.8626729E-04)
number of electron 1080.0000871 magnetization
augmentation part 323.4560365 magnetization
Broyden mixing:
rms(total) = 0.54826E-02 rms(broyden)= 0.54786E-02
rms(prec ) = 0.60613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
5.0738 2.8670 2.2792 1.4654 0.9158 0.9158 1.0812 1.0812 1.0076 1.0076
0.8547 0.8547 0.7466 0.6701 0.6011 0.4152 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602120.19717831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.60766461
PAW double counting = 126233.91358367 -140825.16596295
entropy T*S EENTRO = -0.00052326
eigenvalues EBANDS = -15825.06972537
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.98818883 eV
energy without entropy = -1174.98766556 energy(sigma->0) = -1174.98801440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.2293259E-02 (-0.2042021E-04)
number of electron 1080.0000871 magnetization
augmentation part 323.4570579 magnetization
Broyden mixing:
rms(total) = 0.35263E-02 rms(broyden)= 0.35257E-02
rms(prec ) = 0.39773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
6.0743 2.9883 2.3525 2.0082 0.9459 0.9459 1.1548 1.0246 1.0246 1.0282
0.8000 0.8000 0.7958 0.7958 0.6637 0.5985 0.4152 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602124.19366554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59910915
PAW double counting = 126231.43216651 -140822.73498953
entropy T*S EENTRO = -0.00053311
eigenvalues EBANDS = -15821.01652235
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99048208 eV
energy without entropy = -1174.98994897 energy(sigma->0) = -1174.99030438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.2170652E-02 (-0.2885268E-04)
number of electron 1080.0000871 magnetization
augmentation part 323.4579460 magnetization
Broyden mixing:
rms(total) = 0.20063E-02 rms(broyden)= 0.20039E-02
rms(prec ) = 0.23133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
6.7046 2.9889 2.3826 2.2205 1.2513 0.9299 0.9299 1.0391 1.0391 0.8251
0.8251 0.8723 0.8723 0.9030 0.7635 0.4152 0.3965 0.5998 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602128.49814620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59809097
PAW double counting = 126228.51745168 -140819.84396631
entropy T*S EENTRO = -0.00048536
eigenvalues EBANDS = -15816.68955031
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99265274 eV
energy without entropy = -1174.99216737 energy(sigma->0) = -1174.99249095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.8346558E-03 (-0.4937211E-05)
number of electron 1080.0000871 magnetization
augmentation part 323.4571809 magnetization
Broyden mixing:
rms(total) = 0.13883E-02 rms(broyden)= 0.13880E-02
rms(prec ) = 0.16570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
6.9319 3.0720 2.3971 2.3971 0.9329 0.9329 1.0872 1.0872 1.1075 0.8825
0.8825 0.9642 0.9642 0.8094 0.8094 0.4152 0.3965 0.7530 0.5974 0.6344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602129.77682667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.60040658
PAW double counting = 126228.95370301 -140820.26675953
entropy T*S EENTRO = -0.00050146
eigenvalues EBANDS = -15815.42746212
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99348739 eV
energy without entropy = -1174.99298593 energy(sigma->0) = -1174.99332024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.8800811E-03 (-0.4093336E-05)
number of electron 1080.0000871 magnetization
augmentation part 323.4566857 magnetization
Broyden mixing:
rms(total) = 0.78921E-03 rms(broyden)= 0.78853E-03
rms(prec ) = 0.10291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
7.2293 3.2212 2.4910 2.3673 1.3121 0.9319 0.9319 1.1286 1.1286 1.0333
1.0333 0.9226 0.9226 0.8077 0.8077 0.3965 0.4152 0.7446 0.7446 0.6005
0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602130.51963668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59877791
PAW double counting = 126229.33101056 -140820.63337922
entropy T*S EENTRO = -0.00048012
eigenvalues EBANDS = -15814.69461272
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99436747 eV
energy without entropy = -1174.99388736 energy(sigma->0) = -1174.99420743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7082876E-03 (-0.1946047E-05)
number of electron 1080.0000871 magnetization
augmentation part 323.4565858 magnetization
Broyden mixing:
rms(total) = 0.66221E-03 rms(broyden)= 0.66203E-03
rms(prec ) = 0.81329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
7.6378 3.8851 2.5690 2.5690 1.7475 0.9311 0.9311 1.0542 1.0542 1.1748
1.1748 0.9237 0.9237 0.8027 0.8027 0.8671 0.8671 0.3965 0.4152 0.7021
0.5996 0.6248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602131.08973434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59748648
PAW double counting = 126229.77073984 -140821.06773641
entropy T*S EENTRO = -0.00048899
eigenvalues EBANDS = -15814.12929513
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99507576 eV
energy without entropy = -1174.99458677 energy(sigma->0) = -1174.99491276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6588716E-03 (-0.2753076E-05)
number of electron 1080.0000871 magnetization
augmentation part 323.4565592 magnetization
Broyden mixing:
rms(total) = 0.48246E-03 rms(broyden)= 0.48231E-03
rms(prec ) = 0.54514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
7.8904 4.5010 2.7151 2.4827 2.0039 1.2796 0.9375 0.9375 1.0662 1.0662
0.9797 0.9797 0.9766 0.9043 0.9043 0.8104 0.8104 0.3965 0.4152 0.7713
0.6943 0.6005 0.6280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602131.64070270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59496780
PAW double counting = 126228.85995116 -140820.15022303
entropy T*S EENTRO = -0.00047421
eigenvalues EBANDS = -15813.58320645
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99573463 eV
energy without entropy = -1174.99526042 energy(sigma->0) = -1174.99557656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1745542E-03 (-0.8583910E-06)
number of electron 1080.0000871 magnetization
augmentation part 323.4565721 magnetization
Broyden mixing:
rms(total) = 0.39509E-03 rms(broyden)= 0.39492E-03
rms(prec ) = 0.43314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
8.1043 4.8318 2.7820 2.5563 1.9357 1.3040 1.2116 1.2116 0.9347 0.9347
1.0723 1.0723 1.0378 0.8865 0.8865 0.8210 0.8210 0.7948 0.7948 0.3965
0.4152 0.6591 0.5992 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602131.81989040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59441026
PAW double counting = 126228.86539679 -140820.15767272
entropy T*S EENTRO = -0.00047865
eigenvalues EBANDS = -15813.40162725
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99590919 eV
energy without entropy = -1174.99543054 energy(sigma->0) = -1174.99574964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1008894E-03 (-0.4941967E-06)
number of electron 1080.0000871 magnetization
augmentation part 323.4565752 magnetization
Broyden mixing:
rms(total) = 0.27356E-03 rms(broyden)= 0.27345E-03
rms(prec ) = 0.29971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
8.3969 5.3356 2.9078 2.5528 1.7739 1.7739 1.3231 0.9368 0.9368 1.1348
1.1348 1.0450 0.9475 0.9475 0.9209 0.9209 0.8110 0.8110 0.3965 0.4152
0.8626 0.7664 0.6720 0.5998 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602131.96676825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59452506
PAW double counting = 126228.68862248 -140819.98418302
entropy T*S EENTRO = -0.00047479
eigenvalues EBANDS = -15813.25168437
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99601008 eV
energy without entropy = -1174.99553529 energy(sigma->0) = -1174.99585181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.6379101E-04 (-0.3818228E-06)
number of electron 1080.0000871 magnetization
augmentation part 323.4565497 magnetization
Broyden mixing:
rms(total) = 0.23897E-03 rms(broyden)= 0.23888E-03
rms(prec ) = 0.25482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
8.5303 5.5750 2.9755 2.5070 2.0481 1.7780 1.1364 1.1364 0.9386 0.9386
1.2169 1.0413 1.0413 1.1045 0.9083 0.9083 0.8079 0.8079 0.3965 0.4152
0.8911 0.7683 0.7683 0.6423 0.5989 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602132.08459985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59472171
PAW double counting = 126228.72087062 -140820.01967791
entropy T*S EENTRO = -0.00047735
eigenvalues EBANDS = -15813.13086388
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99607387 eV
energy without entropy = -1174.99559652 energy(sigma->0) = -1174.99591475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1830792E-04 (-0.1453315E-06)
number of electron 1080.0000871 magnetization
augmentation part 323.4565573 magnetization
Broyden mixing:
rms(total) = 0.15257E-03 rms(broyden)= 0.15254E-03
rms(prec ) = 0.16582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
8.6565 5.8306 3.0781 2.5758 2.0487 2.0487 1.3446 1.3446 0.9368 0.9368
1.0693 1.0693 1.1047 0.9244 0.9244 0.9803 0.9803 0.8030 0.8030 0.9675
0.3965 0.4152 0.8077 0.6713 0.6512 0.6034 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602132.12706261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59467926
PAW double counting = 126228.68529114 -140819.98386347
entropy T*S EENTRO = -0.00047582
eigenvalues EBANDS = -15813.08861349
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99609218 eV
energy without entropy = -1174.99561636 energy(sigma->0) = -1174.99593357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1915534E-04 (-0.1567403E-06)
number of electron 1080.0000871 magnetization
augmentation part 323.4565582 magnetization
Broyden mixing:
rms(total) = 0.10692E-03 rms(broyden)= 0.10680E-03
rms(prec ) = 0.11624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
8.7029 6.0617 3.1832 2.6223 2.1423 2.1423 1.2469 1.2469 0.9370 0.9370
1.0506 1.0506 1.1049 1.1049 1.0539 1.0539 0.9029 0.9029 0.8104 0.8104
0.3965 0.4152 0.7686 0.7686 0.6842 0.6222 0.6001 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602132.18313074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59465253
PAW double counting = 126228.60538337 -140819.90323539
entropy T*S EENTRO = -0.00047443
eigenvalues EBANDS = -15813.03325947
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99611133 eV
energy without entropy = -1174.99563690 energy(sigma->0) = -1174.99595319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.7135081E-05 (-0.6994067E-07)
number of electron 1080.0000871 magnetization
augmentation part 323.4565582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 757.60518502
Ewald energy TEWEN = 509168.32653100
-Hartree energ DENC = -602132.21283889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3352.59469753
PAW double counting = 126228.61713692 -140819.91512125
entropy T*S EENTRO = -0.00047463
eigenvalues EBANDS = -15813.00347095
atomic energy EATOM = 118082.99223678
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.99611847 eV
energy without entropy = -1174.99564384 energy(sigma->0) = -1174.99596026
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.9911 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5172 2 -91.6532 3 -90.9599 4 -91.0555 5 -90.9371
6 -90.9495 7 -91.3460 8 -91.1073 9 -90.9696 10 -91.2329
11 -92.4379 12 -90.9822 13 -90.9584 14 -91.1076 15 -90.9827
16 -91.3033 17 -90.9205 18 -91.3310 19 -91.4554 20 -91.0414
21 -91.4551 22 -91.2158 23 -91.2212 24 -91.1939 25 -91.0735
26 -91.3259 27 -91.1862 28 -91.4036 29 -80.5339 30 -81.9046
31 -80.6448 32 -81.4729 33 -81.9253 34 -80.7770 35 -80.7073
36 -81.8162 37 -80.7277 38 -81.0209 39 -80.8295 40 -80.9126
41 -81.9387 42 -80.6674 43 -81.9944 44 -80.7279 45 -81.0083
46 -81.1221 47 -81.8358 48 -80.6074 49 -81.7446 50 -80.6095
51 -80.7121 52 -80.6192 53 -81.6799 54 -80.6955 55 -81.9768
56 -80.6921 57 -80.8652 58 -81.2037 59 -82.1772 60 -82.1498
61 -80.6835 62 -81.1192 63 -80.5703 64 -80.7327 65 -76.9067
66 -76.1877 67 -77.4490 68 -78.1698 69 -78.4313 70 -76.7013
71 -78.3461 72 -78.2999 73 -77.9783 74 -77.2878 75 -75.5934
76 -77.4428 77 -78.7636 78 -77.6968 79 -77.6391 80 -78.7643
81 -77.9464 82 -78.1869 83 -77.6980 84 -77.7069 85 -77.5615
86 -77.7464 87 -77.7179 88 -77.7815 89 -76.6072 90 -78.2454
91 -78.3514 92 -77.6860 93 -77.7665 94 -77.6915 95 -76.2241
96 -77.5302 97 -78.1279 98 -78.4657 99 -78.8386 100 -77.5350
101 -77.3486 102 -82.0050 103 -81.2752 104 -79.9935 105 -81.1386
106 -81.6455 107 -81.0127 108 -82.0199 109 -81.3680 110 -81.4140
111 -81.9981 112 -81.9293 113 -82.0403 114 -81.9809 115 -82.8607
116 -82.0876 117 -82.5758 118 -81.0134 119 -81.7201 120 -82.9306
121 -81.2866 122 -81.4747 123 -81.8615 124 -81.1117 125 -81.3803
126 -55.0615 127 -56.2544 128 -55.1637 129 -54.1043 130 -54.9157
131 -55.1237 132 -54.7594 133 -55.3452 134 -55.0426 135 -54.9059
136 -56.2966 137 -54.4895 138 -55.0016 139 -55.9028 140 -54.8128
141 -55.5837 142 -54.7209 143 -55.3627 144 -56.4367 145 -54.8533
146 -55.1099 147 -55.3285 148 -54.8942 149 -55.1604 150 -38.5903
151 -38.5818 152 -38.5991 153 -41.6658 154 -40.7767 155 -40.1596
156 -40.2018 157 -39.0486 158 -39.1873 159 -39.2741 160 -38.1536
161 -38.1365 162 -38.1526 163 -38.7570 164 -38.7956 165 -38.7153
166 -39.5452 167 -39.2452 168 -39.1467 169 -38.7094 170 -38.7039
171 -38.7050 172 -39.3099 173 -39.2751 174 -39.3606 175 -38.9893
176 -38.9688 177 -38.9340 178 -38.8973 179 -39.0107 180 -38.9540
181 -40.5676 182 -40.1059 183 -40.6651 184 -38.5197 185 -38.8120
186 -38.5704 187 -39.0045 188 -38.9731 189 -39.0252 190 -39.9902
191 -40.4098 192 -39.6244 193 -38.7217 194 -38.5822 195 -38.6222
196 -39.7340 197 -40.2864 198 -39.5098 199 -38.7015 200 -38.7010
201 -38.7307 202 -39.3612 203 -39.2878 204 -39.2532 205 -41.0945
206 -40.1989 207 -40.5435 208 -38.8827 209 -38.9505 210 -38.9432
211 -39.0351 212 -38.9638 213 -39.0754 214 -39.3225 215 -39.2369
216 -39.2125 217 -39.0564 218 -38.8315 219 -38.9908 220 -39.6941
221 -39.1045 222 -39.0015 223 -38.5959
E-fermi : -1.9789 XC(G=0): -3.7951 alpha+bet : -3.6076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.5872 2.00000
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3 -27.5282 2.00000
4 -27.4859 2.00000
5 -27.4534 2.00000
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149 -25.9600 2.00000
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155 -25.9401 2.00000
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200 -21.1302 2.00000
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205 -20.8779 2.00000
206 -20.7885 2.00000
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213 -20.1375 2.00000
214 -20.0368 2.00000
215 -19.7919 2.00000
216 -19.6906 2.00000
217 -19.0663 2.00000
218 -15.9253 2.00000
219 -15.7250 2.00000
220 -15.6038 2.00000
221 -15.5122 2.00000
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223 -14.6007 2.00000
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225 -14.4320 2.00000
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230 -13.9909 2.00000
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240 -13.5395 2.00000
241 -13.5062 2.00000
242 -13.4372 2.00000
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244 -13.1127 2.00000
245 -12.9999 2.00000
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250 -12.5817 2.00000
251 -12.5553 2.00000
252 -12.4053 2.00000
253 -12.2794 2.00000
254 -12.1759 2.00000
255 -11.9539 2.00000
256 -11.8011 2.00000
257 -11.7271 2.00000
258 -11.7128 2.00000
259 -11.6812 2.00000
260 -11.6347 2.00000
261 -11.5880 2.00000
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265 -11.1732 2.00000
266 -11.1068 2.00000
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268 -11.0290 2.00000
269 -10.9880 2.00000
270 -10.7984 2.00000
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275 -10.1371 2.00000
276 -10.0265 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.469 27.170 0.001 0.017 0.002 0.001 0.032 0.004
27.170 37.921 0.001 0.023 0.003 0.001 0.044 0.006
0.001 0.001 4.326 0.000 -0.001 8.070 0.000 -0.002
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0.002 0.003 -0.001 -0.001 4.321 -0.002 -0.001 8.061
0.001 0.001 8.070 0.000 -0.002 15.063 0.000 -0.004
0.032 0.044 0.000 8.066 -0.001 0.000 15.055 -0.002
0.004 0.006 -0.002 -0.001 8.061 -0.004 -0.002 15.048
total augmentation occupancy for first ion, spin component: 1
7.046 -3.286 -0.183 2.104 -0.095 0.065 -0.803 0.033
-3.286 1.852 0.133 -1.613 0.046 -0.039 0.541 -0.013
-0.183 0.133 2.503 -0.034 -0.602 -0.675 0.007 0.298
2.104 -1.613 -0.034 4.204 -0.170 0.005 -1.230 0.070
-0.095 0.046 -0.602 -0.170 3.510 0.301 0.072 -0.928
0.065 -0.039 -0.675 0.005 0.301 0.201 -0.002 -0.116
-0.803 0.541 0.007 -1.230 0.072 -0.002 0.385 -0.028
0.033 -0.013 0.298 0.070 -0.928 -0.116 -0.028 0.273
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 757.60519 757.60519 757.60519
Ewald 545793.08028545332.12512************ 1321.73776 -17.22115 614.51487
Hartree571026.75390571719.87364************ 953.75112 -97.18820 650.52778
E(xc) -5241.45973 -5247.38304 -5250.71708 1.02335 0.36359 -0.29385
Local ************************************ -2330.38551 124.36169 -1277.41339
n-local 1382.53738 1270.22197 1363.35538 41.41363 2.42027 3.72586
augment 4579.87963 4579.97779 4580.15985 -0.62624 0.45155 0.49945
Kinetic 10937.98219 10826.80907 11018.69744 40.68628 -13.30616 7.19665
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 57.8883418 8.5871605 12.9380022 27.6003767 -0.1184066 -1.2426252
in kB 11.8170123 1.7529364 2.6410937 5.6341913 -0.0241709 -0.2536628
external PRESSURE = 5.4036808 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.152E+03 -.458E+02 0.766E+02 -.153E+03 0.458E+02 -.819E+02 0.586E+00 -.282E+00 0.568E+01 0.813E-04 -.634E-04 0.689E-04
-.106E+02 -.494E+02 0.130E+03 0.906E+01 0.461E+02 -.131E+03 0.116E+01 0.425E+01 0.391E+00 -.286E-04 -.143E-03 0.249E-03
0.546E+01 -.291E+02 0.545E+03 -.551E+01 0.292E+02 -.547E+03 -.365E-01 -.446E-01 0.206E+01 -.575E-04 -.606E-04 0.119E-04
0.835E+02 -.132E+03 0.325E+03 -.843E+02 0.132E+03 -.323E+03 0.102E+01 -.248E+00 -.118E+01 0.199E-05 0.182E-04 0.706E-04
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0.139E+03 0.825E+01 0.609E+03 -.139E+03 -.825E+01 -.611E+03 -.195E+00 -.229E+00 0.168E+01 -.644E-04 -.513E-04 0.156E-04
0.627E+02 -.105E+02 0.415E+03 -.643E+02 0.986E+01 -.415E+03 0.158E+01 0.546E+00 0.650E+00 -.523E-04 -.269E-04 0.527E-04
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0.744E+01 -.105E+03 0.625E+03 -.770E+01 0.106E+03 -.626E+03 0.108E+00 -.597E+00 0.156E+01 -.508E-04 -.867E-05 -.425E-04
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0.287E+01 0.187E+03 0.222E+04 -.208E+01 -.188E+03 -.222E+04 -.622E+00 0.748E-01 0.461E+01 0.880E-04 -.310E-03 0.152E-03
0.248E+03 -.258E+03 0.116E+04 -.247E+03 0.258E+03 -.116E+04 -.839E+00 0.386E+00 -.568E+00 -.187E-04 -.957E-04 0.258E-03
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0.163E+03 0.263E+03 0.219E+03 -.162E+03 -.264E+03 -.233E+03 -.160E+01 0.307E+01 0.139E+02 0.643E-04 -.179E-03 0.850E-04
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0.249E+03 0.110E+03 0.341E+04 -.251E+03 -.110E+03 -.342E+04 0.131E+01 0.585E+00 0.167E+02 -.758E-04 0.404E-03 -.346E-03
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0.108E+02 -.372E+02 -.629E+02 -.119E+02 0.411E+02 0.592E+02 0.113E+01 -.390E+01 0.370E+01 -.104E-04 0.990E-05 0.586E-04
-----------------------------------------------------------------------------------------------
-.273E+02 0.704E+01 -.391E+03 0.325E-12 0.213E-12 0.715E-11 0.276E+02 -.727E+01 0.391E+03 0.295E-03 -.942E-03 0.940E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.31811 0.25816 10.62775 -0.177248 -0.309409 0.367120
-2.43750 18.28601 10.62775 -0.366781 1.012030 -0.279644
8.85608 15.88229 7.89351 -0.085501 0.041190 0.933722
-0.58413 18.88694 9.26063 0.278012 -0.441424 0.096855
6.50044 11.07487 7.89351 0.744643 0.262214 0.343847
10.20720 12.27672 7.89351 -0.332928 -0.227991 0.337658
9.53164 14.07951 9.26063 0.017901 -0.074941 -0.164186
8.35382 11.67580 6.52639 0.016772 -0.200821 -0.078338
7.85156 7.46930 7.89351 -0.149111 0.430802 0.531099
7.17600 9.27208 9.26063 -0.157947 -0.719819 -0.757170
2.96698 3.86373 10.62775 -0.832669 -0.491059 1.427451
1.78916 1.46002 7.89351 0.091451 -0.041092 0.201111
5.49592 2.66187 7.89351 -0.558712 -0.276012 -0.230024
3.64254 2.06094 6.52639 0.096256 -0.060827 -0.209438
10.55381 0.25816 7.89351 0.261951 -0.298598 0.149865
1.94482 17.68508 6.52639 -0.159001 0.094948 -0.602490
5.14932 14.68044 7.89351 0.002462 -0.591124 0.373221
-1.58864 10.47394 9.26063 -0.273427 0.544344 0.123951
2.11812 11.67580 9.26063 0.130918 -0.689344 0.265872
0.43804 5.06559 7.89351 0.023982 -0.059017 0.093597
-0.23752 6.86837 9.26063 0.261560 -0.036220 0.384097
11.05606 4.46466 6.52639 0.441090 0.028315 -0.421400
-0.06421 0.85909 6.52639 -0.105836 0.089882 0.003258
8.18052 17.68508 9.26063 1.100481 0.548136 -0.416881
5.82488 12.87765 9.26063 -0.503911 0.473250 -1.058954
3.46924 8.07023 9.26063 0.314141 0.046189 0.567150
2.29142 5.66651 6.52639 -0.305925 -0.061270 -0.328413
1.11360 3.26280 9.26063 0.554630 0.133761 -0.665252
0.09144 17.08415 7.89351 0.408136 0.673179 -0.125766
-1.08638 14.68044 10.62775 0.453039 -0.912369 1.959348
-1.76194 16.48322 6.52639 -0.358536 -0.214630 -1.143122
7.67826 13.47858 10.62775 0.417531 -0.945728 0.488434
9.02938 9.87301 10.62775 -0.211146 1.426689 0.569130
5.32262 8.67116 10.62775 -1.245823 0.819631 -0.873255
4.14480 6.26744 7.89351 -0.887595 0.408261 -0.273618
6.67374 5.06559 10.62775 -0.332212 0.187070 1.956059
5.99818 6.86837 6.52639 0.391304 -0.175517 -0.945799
4.82036 4.46466 9.26063 0.304224 -0.385650 -0.582476
3.79820 18.28601 7.89351 -0.535726 -0.138654 -0.214970
6.17149 0.85909 9.26063 -1.153843 0.934444 -0.170072
6.32714 17.08415 10.62775 -0.796705 0.320745 1.081680
5.65157 18.88694 6.52639 0.488357 0.013319 -1.235299
2.62038 15.88229 10.62775 -1.301309 -1.130274 1.770236
1.44256 13.47858 7.89351 0.170323 -0.521776 0.422582
0.76700 15.28137 9.26063 0.138127 0.528467 0.173729
4.47376 16.48322 9.26063 0.800859 -0.470128 -0.270470
3.97150 12.27672 10.62775 1.109276 -0.887181 -0.355424
3.29594 14.07951 6.52639 0.494864 0.094953 -1.194753
0.26474 11.07487 10.62775 -0.336331 1.401755 0.087515
-0.41082 12.87765 6.52639 -0.568672 0.039605 -1.100516
-0.91308 8.67116 7.89351 0.084134 0.159400 0.653579
2.79368 9.87301 7.89351 -0.127000 0.063456 0.602970
1.61586 7.46930 10.62775 0.087660 -0.175970 0.263124
0.94030 9.27208 6.52639 0.075208 -0.070080 -1.441297
10.38050 6.26744 10.62775 1.286150 -0.309929 1.021468
9.70494 8.07023 6.52639 -0.390643 -0.186267 -1.059857
9.20268 3.86373 7.89351 0.616762 0.153864 -0.153321
8.52712 5.66651 9.26063 -0.447774 0.806111 0.241206
11.73162 2.66187 10.62775 0.652245 0.425793 0.537414
8.02486 1.46002 10.62775 0.730630 -0.678039 1.324007
7.34930 3.26280 6.52639 -0.583903 0.078842 -1.195104
9.87824 2.06094 9.26063 0.337733 -0.917529 -0.195113
7.00270 15.28137 6.52639 -0.095143 0.098287 -0.808136
4.64706 10.47394 6.52639 0.410621 0.266973 -0.877967
7.83188 16.93332 13.49238 -0.004928 0.003889 0.004834
11.01645 0.37109 14.15017 -0.005219 0.000375 -0.009614
8.94726 2.69476 12.12730 -0.004958 -0.007544 0.000074
10.86382 4.51516 11.09860 -0.015705 0.024180 0.005878
11.69416 2.64657 12.57732 -0.009676 0.001015 -0.009736
8.04076 7.50914 12.12675 0.019303 -0.003012 -0.005968
9.81460 9.57911 12.30316 0.002119 0.000151 0.013673
10.65367 6.92125 12.48957 0.002962 -0.001496 -0.017893
7.85144 11.53310 11.22709 -0.011378 -0.017880 0.010362
8.63982 14.55063 13.07862 0.002085 0.002720 0.010673
10.35836 12.31171 12.86014 0.002392 -0.001821 -0.010943
-2.67984 17.05559 11.60100 0.000967 -0.009681 0.001735
3.28316 13.93646 11.41291 0.005185 0.007510 0.005017
5.90318 15.42909 12.20259 -0.019346 0.007246 0.002664
5.34989 12.59978 12.33212 -0.010289 -0.008242 -0.004549
2.19355 18.48802 11.75473 0.006211 0.008529 -0.000926
6.89921 1.25949 12.24212 0.010473 0.008307 -0.014210
5.37473 18.66287 11.25054 -0.004279 -0.010876 -0.002064
4.27375 3.73328 11.59577 0.000275 -0.027125 0.018914
5.70907 6.24623 11.85985 0.007388 -0.023250 0.002407
6.70977 4.08638 12.23637 0.003855 -0.006760 -0.010908
3.52586 9.07034 13.41909 -0.010901 0.001654 0.018243
4.92324 10.53254 10.99425 -0.014167 0.025615 0.003412
6.39588 9.71109 13.09620 -0.008281 0.002938 0.007982
0.51472 5.44750 13.20538 -0.009068 -0.000177 0.018611
1.56468 8.14987 12.38322 -0.012366 0.016260 0.018520
0.16899 10.41096 12.36653 0.004188 0.004006 -0.001876
0.28938 12.96998 11.13881 -0.001525 0.003040 0.015421
2.48591 11.75911 12.88145 0.003870 0.004065 -0.002913
-1.19073 15.18562 12.43446 0.005478 -0.002373 -0.012214
-0.15496 17.71874 12.88447 -0.010184 -0.008610 -0.004944
1.54239 15.31357 12.30259 -0.005137 -0.009731 0.012858
0.58314 0.60704 11.31112 0.000360 0.008985 0.004789
1.92365 3.32480 12.02954 -0.004940 0.018492 0.008829
3.46393 0.98582 11.95080 -0.006315 0.008380 -0.019320
3.25754 5.75892 12.98156 -0.000109 -0.004084 0.011132
4.86215 10.48074 15.55125 -0.009434 0.000136 -0.003409
10.26810 3.74565 12.57824 -0.005502 -0.003029 0.001960
9.34980 8.03090 13.10981 -0.006882 0.007858 -0.006388
9.30694 13.09657 14.03776 0.003048 0.013728 -0.001379
7.80692 18.06471 14.81482 -0.009294 0.001486 0.007695
4.66792 14.20189 12.63639 0.010071 0.015661 -0.003078
7.09533 15.34865 13.57687 0.014919 -0.001356 -0.005673
3.95653 18.71694 12.37931 -0.003055 -0.011142 -0.003807
7.45768 2.71589 13.11264 -0.015437 0.004570 0.012066
4.97367 4.86560 12.83272 -0.004191 -0.002986 -0.006568
6.41583 7.78946 12.59829 -0.024656 0.001555 -0.022650
5.05852 9.40745 14.22544 0.003937 -0.003437 -0.013834
6.28726 11.13474 12.03514 -0.002350 0.000476 -0.007310
2.76607 7.37496 13.59818 -0.004748 0.002176 -0.006115
1.90118 9.97592 13.03693 -0.006181 -0.003312 0.000377
2.09460 12.04862 14.70101 -0.004445 0.003216 0.006665
1.59146 13.43352 12.34717 -0.005117 0.007608 0.002425
0.21371 16.07524 13.28844 0.003898 0.002456 0.001463
1.01392 18.91476 13.18706 -0.000278 -0.009468 0.003170
1.74247 1.54618 12.25993 -0.011130 -0.002525 -0.000708
1.95350 4.54923 13.45328 0.000558 -0.002699 0.002218
11.94236 1.77651 14.15460 -0.004196 -0.002946 0.009798
-0.88072 6.15220 13.82997 -0.002247 0.005010 0.017774
-1.50725 10.74358 13.16251 0.002702 -0.010250 0.006388
9.66504 16.10310 13.08651 -0.012190 -0.003137 -0.007335
7.13159 9.82045 23.85331 -0.002340 0.003603 0.006925
9.67984 4.73509 14.16964 -0.000782 0.003633 -0.005383
8.91422 8.01734 15.03851 -0.001333 0.000188 -0.001975
10.14305 13.72132 15.75578 -0.002602 -0.003547 -0.002769
7.25196 17.92525 16.68631 0.002276 -0.002580 0.001034
3.84123 14.34697 14.38559 -0.002842 -0.003424 0.001238
6.58614 14.89461 15.42965 -0.001897 0.007598 -0.002909
4.26958 17.83373 14.08432 -0.004715 0.001279 -0.003495
7.70218 2.29178 15.02333 -0.008963 0.000908 -0.007134
5.33216 4.40033 14.73253 0.001145 -0.001830 -0.001076
5.77136 7.48601 14.62324 0.008164 -0.008350 -0.001366
7.76609 11.97381 14.68541 -0.016335 -0.004035 -0.007444
2.68372 7.19413 15.58177 0.004811 0.009347 -0.002864
1.51280 10.06821 15.09984 -0.000232 -0.006657 -0.003811
2.49247 12.50923 16.57458 -0.006992 -0.006755 0.004105
0.51639 13.22972 14.18252 -0.006045 -0.001290 -0.006484
0.82408 16.14928 15.21145 -0.005727 0.001280 -0.001888
4.62894 0.37836 14.92739 0.000674 -0.004762 -0.003959
1.51647 1.02024 14.18148 -0.002478 -0.001219 -0.001855
2.25242 3.77765 15.24270 -0.005938 0.008970 -0.008969
11.60051 2.77755 15.82835 0.001253 0.002465 -0.005738
-0.72439 6.70885 15.71998 -0.001676 -0.000475 -0.007964
-1.54736 10.33851 15.09849 0.000410 0.001533 -0.002308
-2.33783 16.82191 14.90519 -0.010741 0.002303 -0.003213
8.20708 9.82301 24.06931 -0.002975 0.000166 -0.001048
6.57349 10.02037 24.77641 0.001422 0.000622 -0.004253
6.84039 8.84034 23.45571 0.000061 0.002268 -0.000399
5.63233 11.01716 15.80963 0.004327 0.007462 0.002919
10.05179 5.39128 14.96971 -0.001190 0.000746 -0.001060
8.74923 5.20695 13.81077 -0.001958 -0.000179 0.000889
9.40457 3.85288 14.76710 -0.001923 0.000489 0.000747
9.71077 8.26954 15.73694 0.001761 -0.002388 0.001501
8.12937 8.77586 15.18858 -0.000914 0.001736 0.002164
8.50012 7.05169 15.36397 -0.000431 0.000982 0.000395
-1.48813 14.42409 15.72985 -0.000151 0.002382 0.000627
9.37448 14.17532 16.40382 -0.002503 -0.000119 -0.001771
-1.98309 12.83388 16.31250 -0.000998 0.001032 0.003743
7.69203 18.77735 17.23059 -0.003411 0.001477 0.000495
6.15928 18.01228 16.79491 -0.003341 0.000898 0.000140
7.55993 17.00376 17.19734 -0.004543 0.004048 -0.000275
2.74310 14.35665 14.35862 -0.007068 -0.000007 -0.000170
4.17991 13.50853 15.00983 -0.001218 -0.000436 0.001008
4.09466 15.25160 14.94639 -0.000177 0.001015 -0.000147
7.53375 14.92407 15.99116 -0.004070 -0.000049 -0.000327
5.92477 15.64585 15.88229 -0.002075 -0.000962 -0.000850
6.14757 13.91096 15.61719 -0.003959 -0.003254 0.002166
4.60109 18.59728 14.80586 -0.002174 0.002948 0.003868
3.42355 17.29999 14.53263 -0.005163 0.000518 -0.000648
5.08711 17.11153 13.96428 0.000971 -0.002585 0.000192
7.76603 3.12930 15.72931 -0.002311 0.001918 0.001483
6.89598 1.64447 15.39252 -0.004721 -0.000607 0.001297
8.63535 1.70545 15.09750 -0.000262 -0.001678 0.001942
4.63624 4.84355 15.45496 -0.004051 0.002682 0.002414
5.29488 3.31754 14.91880 -0.002962 0.000153 0.002109
6.34377 4.71338 15.03089 -0.000823 0.001458 0.003424
5.94942 7.99671 15.59518 -0.000490 0.001949 0.002252
4.98621 6.75450 14.82027 -0.000217 0.004056 0.000536
6.70670 6.90068 14.57643 -0.009655 0.005572 0.000859
7.70524 12.13257 15.77656 -0.003024 0.002181 0.005601
6.76899 12.23001 14.28837 0.007533 -0.001884 0.005177
7.92871 10.90127 14.51914 -0.003419 0.003625 0.002445
3.15972 8.05336 16.07893 0.004986 -0.001673 -0.001925
1.69674 7.08638 16.04119 -0.008622 0.012833 0.007409
3.25793 6.30985 15.88967 -0.005408 -0.002195 0.002521
0.72277 10.49775 15.72734 -0.005908 0.002885 0.001742
1.06524 9.08406 14.85884 -0.001499 0.004899 -0.000266
2.36601 9.84137 15.74934 -0.005845 -0.000587 -0.000751
1.67487 12.11678 17.20406 0.000925 -0.001837 -0.001181
3.42320 12.04542 16.92847 0.000548 0.003992 -0.000172
2.55177 13.59164 16.74838 -0.007557 0.006638 0.002702
-0.32952 13.40186 13.48426 0.002032 -0.000814 0.005049
0.04406 12.35115 14.67464 -0.002576 0.000274 0.000928
0.49723 14.01722 14.93488 -0.001966 0.000041 -0.000961
1.86385 15.81827 15.34508 -0.002422 0.000362 0.000685
0.79246 17.19963 15.54118 -0.003310 0.000608 0.001248
0.23217 15.59769 15.95818 -0.003073 -0.000546 0.002777
4.75831 1.46950 14.91557 -0.002703 0.002970 0.000421
3.83843 0.15517 15.66042 -0.003263 -0.000088 0.001401
2.50160 19.17107 15.32563 -0.000639 -0.000268 0.001509
1.08929 1.03336 15.19809 -0.003539 0.000518 0.004252
-1.39018 19.17419 13.96976 -0.001936 0.000306 -0.000258
2.48939 1.47886 14.42429 -0.005210 0.000557 0.000167
2.37624 4.62153 15.93575 -0.004538 0.005957 0.006156
1.39920 3.21455 15.62716 -0.006559 -0.001758 0.002240
3.14613 3.15423 15.36254 0.001166 -0.000582 0.002975
11.81035 3.85091 15.89907 -0.003916 0.000181 0.001578
10.54861 2.61206 16.10990 -0.003362 -0.000205 0.001335
-0.27937 2.29487 16.62820 -0.003410 0.000508 0.001076
-0.27641 7.69493 15.89585 -0.003131 0.002253 0.000600
10.82230 6.67624 16.31002 -0.003690 -0.004610 0.005704
-0.03665 5.97034 16.16413 0.006111 -0.000930 0.000097
-1.06238 11.14831 15.66169 -0.003902 0.002297 0.002018
9.87059 10.39001 15.40403 -0.008258 0.000487 0.002491
-1.14311 9.39521 15.47315 -0.002720 -0.000472 0.000763
-2.53389 17.91805 14.89462 -0.002415 -0.000092 -0.000426
9.46606 16.34797 15.64388 -0.001935 -0.000341 -0.001062
-1.34299 16.77236 15.35627 -0.000508 0.000430 0.001506
6.90499 10.59825 23.11364 -0.001160 0.000026 -0.000016
-----------------------------------------------------------------------------------
total drift: 0.308508 -0.229232 -0.072230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1174.9961184658 eV
energy without entropy= -1174.9956438354 energy(sigma->0) = -1174.99596026
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 2.0 %
volume of typ 2: 3.5 %
volume of typ 3: 0.8 %
volume of typ 4: 2.1 %
volume of typ 5: 0.6 %
volume of typ 6: 0.1 %