vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.04.07 09:35:51
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Ru_pv 28Jan2005
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= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
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
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 S 06Sep2000
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
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 10.119 187.594 0.62E-04 0.28E-03 0.52E-07
0 7 10.119 164.243 0.61E-04 0.28E-03 0.52E-07
1 7 10.119 67.533 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 50.729 0.44E-03 0.62E-03 0.12E-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 Ru_pv 28Jan2005 :
energy of atom 1 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 3 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.120 0.197 0.700- 31 2.11 12 2.41 6 2.41 7 2.49 19 2.78 73 2.93 78 2.97
2 0.170 0.086 0.320- 23 2.54 5 2.54 29 2.60 92 2.69 8 2.73 20 2.73 74 2.74 32 2.75
26 2.76
3 0.084 0.167 0.543- 10 2.58 76 2.60 4 2.61 75 2.70 93 2.71 78 2.74 27 2.74 9 2.76
21 2.76 33 2.78 6 2.92
4 0.171 0.084 0.469- 27 2.57 3 2.61 21 2.62 29 2.66 23 2.68 22 2.69 5 2.72 94 2.72
28 2.72 10 2.74 34 2.74 76 2.77
5 0.092 0.177 0.391- 8 2.50 2 2.54 74 2.59 35 2.63 11 2.63 10 2.68 77 2.71 4 2.72
76 2.73 29 2.76 95 2.79 23 2.80
6 0.175 0.095 0.632- 25 1.97 19 2.40 1 2.41 30 2.67 31 2.69 24 2.78 96 2.78 12 2.80
36 2.84 78 2.85 3 2.92 27 2.93
7 0.131 0.431 0.702- 12 2.29 1 2.49 18 2.54 31 2.65 37 2.69 13 2.83 84 2.91 73 2.99
8 0.167 0.335 0.319- 5 2.50 11 2.55 35 2.60 74 2.70 80 2.72 2 2.73 14 2.77 38 2.78
32 2.79
9 0.085 0.420 0.548- 18 2.65 75 2.69 16 2.69 10 2.70 84 2.71 81 2.74 39 2.75 15 2.76
3 2.76 82 2.76 33 2.78 12 2.82
10 0.173 0.337 0.471- 33 2.56 3 2.58 35 2.63 11 2.66 5 2.68 9 2.70 34 2.70 40 2.73
4 2.74 16 2.74 76 2.78 82 2.82
11 0.091 0.418 0.393- 8 2.55 14 2.60 80 2.62 5 2.63 35 2.65 16 2.66 10 2.66 82 2.67
77 2.70 41 2.73 17 2.77 83 2.77
12 0.183 0.356 0.632- 31 1.78 7 2.29 1 2.41 18 2.47 42 2.70 36 2.73 6 2.80 84 2.81
9 2.82 33 2.90
13 0.097 0.671 0.695- 24 2.37 90 2.51 18 2.52 37 2.67 43 2.70 79 2.80 7 2.83 19 2.84
85 2.89
14 0.170 0.590 0.321- 17 2.48 41 2.58 11 2.60 86 2.67 20 2.68 44 2.75 80 2.76 38 2.76
8 2.77
15 0.083 0.672 0.545- 88 2.58 21 2.63 22 2.65 16 2.66 87 2.69 81 2.72 90 2.73 45 2.75
9 2.76 39 2.77 24 2.88 18 2.88
16 0.170 0.586 0.469- 39 2.55 15 2.66 11 2.66 41 2.67 9 2.69 17 2.71 88 2.71 22 2.73
10 2.74 46 2.76 40 2.77 82 2.77
17 0.087 0.670 0.390- 14 2.48 86 2.50 20 2.51 22 2.70 23 2.71 89 2.71 16 2.71 83 2.73
88 2.73 47 2.74 41 2.74 11 2.77
18 0.174 0.577 0.626- 37 1.84 12 2.47 13 2.52 7 2.54 9 2.65 84 2.71 42 2.76 90 2.78
39 2.84 24 2.87 15 2.88 48 2.90
19 0.102 0.934 0.699- 6 2.40 24 2.43 43 2.59 96 2.62 1 2.78 91 2.82 13 2.84 85 2.91
20 0.168 0.835 0.320- 17 2.51 23 2.52 47 2.61 14 2.68 86 2.69 92 2.70 2 2.73 44 2.75
26 2.75
21 0.085 0.914 0.544- 94 2.56 22 2.60 4 2.62 15 2.63 45 2.68 87 2.72 93 2.75 3 2.76
27 2.77 96 2.82 24 2.89
22 0.172 0.838 0.468- 21 2.60 47 2.61 45 2.64 23 2.65 15 2.65 4 2.69 17 2.70 46 2.72
28 2.73 16 2.73 88 2.74 94 2.74
23 0.088 0.918 0.391- 20 2.52 2 2.54 92 2.54 22 2.65 4 2.68 89 2.71 17 2.71 47 2.72
94 2.73 95 2.75 29 2.77 5 2.80
24 0.167 0.836 0.632- 13 2.37 43 2.38 19 2.43 90 2.67 96 2.71 6 2.78 30 2.86 18 2.87
15 2.88 21 2.89 45 2.89 48 2.96
25 0.375 0.176 0.615- 30 1.29 36 1.76 6 1.97 27 2.04 60 2.78 31 2.84 51 2.94
26 0.423 0.086 0.319- 53 2.53 47 2.59 29 2.60 44 2.67 50 2.72 32 2.73 56 2.73 20 2.75
2 2.76
27 0.336 0.170 0.543- 25 2.04 34 2.52 4 2.57 28 2.58 57 2.68 45 2.68 51 2.72 33 2.72
3 2.74 21 2.77 36 2.88 6 2.93 30 2.95
28 0.422 0.087 0.470- 27 2.58 45 2.60 29 2.65 47 2.65 46 2.70 58 2.70 53 2.71 52 2.71
51 2.72 4 2.72 22 2.73 34 2.74
29 0.342 0.172 0.393- 32 2.58 2 2.60 26 2.60 28 2.65 4 2.66 53 2.67 59 2.70 34 2.71
47 2.71 35 2.73 5 2.76 23 2.77
30 0.424 0.103 0.635- 25 1.29 43 2.36 49 2.41 60 2.61 6 2.67 36 2.73 54 2.74 51 2.82
24 2.86 27 2.95 48 2.95
31 0.313 0.356 0.671- 12 1.78 36 1.83 1 2.11 42 2.58 7 2.65 55 2.68 6 2.69 25 2.84
32 0.424 0.337 0.320- 59 2.53 29 2.58 35 2.62 56 2.70 26 2.73 62 2.74 2 2.75 38 2.77
8 2.79
33 0.340 0.421 0.543- 40 2.49 34 2.51 10 2.56 57 2.67 27 2.72 36 2.72 63 2.75 39 2.76
3 2.78 9 2.78 42 2.87 12 2.90
34 0.421 0.338 0.473- 33 2.51 27 2.52 57 2.63 10 2.70 40 2.70 29 2.71 35 2.71 64 2.73
28 2.74 4 2.74 59 2.76 58 2.76
35 0.334 0.418 0.394- 38 2.58 8 2.60 32 2.62 10 2.63 5 2.63 11 2.65 34 2.71 41 2.73
29 2.73 40 2.74 59 2.77 65 2.77
36 0.433 0.356 0.625- 25 1.76 31 1.83 57 2.52 66 2.57 42 2.60 55 2.61 60 2.64 33 2.72
12 2.73 30 2.73 6 2.84 27 2.88
37 0.332 0.677 0.664- 18 1.84 48 1.98 42 2.04 13 2.67 7 2.69 67 2.75 61 2.82 43 2.83
38 0.422 0.589 0.321- 65 2.49 41 2.53 35 2.58 68 2.72 62 2.74 44 2.74 14 2.76 32 2.77
8 2.78
39 0.336 0.672 0.541- 40 2.49 16 2.55 46 2.57 69 2.72 45 2.75 9 2.75 33 2.76 63 2.77
15 2.77 48 2.78 18 2.84 42 2.92
40 0.423 0.586 0.473- 39 2.49 33 2.49 63 2.58 34 2.70 10 2.73 64 2.74 35 2.74 41 2.75
70 2.76 16 2.77 46 2.77 65 2.79
41 0.339 0.671 0.393- 38 2.53 14 2.58 44 2.63 46 2.65 16 2.67 71 2.70 65 2.72 35 2.73
11 2.73 47 2.74 17 2.74 40 2.75
42 0.436 0.596 0.627- 37 2.04 61 2.53 31 2.58 66 2.58 36 2.60 72 2.65 48 2.67 63 2.68
12 2.70 18 2.76 33 2.87 39 2.92
43 0.336 0.927 0.695- 30 2.36 24 2.38 19 2.59 13 2.70 48 2.70 67 2.76 49 2.76 37 2.83
44 0.423 0.841 0.318- 71 2.56 47 2.61 41 2.63 26 2.67 50 2.71 68 2.74 38 2.74 14 2.75
20 2.75
45 0.335 0.924 0.545- 28 2.60 22 2.64 46 2.67 27 2.68 21 2.68 51 2.75 15 2.75 39 2.75
48 2.78 69 2.79 24 2.89
46 0.422 0.840 0.469- 39 2.57 47 2.62 41 2.65 71 2.66 45 2.67 28 2.70 22 2.72 70 2.73
52 2.73 69 2.76 16 2.76 40 2.77
47 0.338 0.921 0.394- 26 2.59 20 2.61 44 2.61 22 2.61 46 2.62 28 2.65 29 2.71 23 2.72
53 2.73 71 2.73 41 2.74 17 2.74
48 0.440 0.843 0.622- 37 1.98 69 2.45 67 2.48 54 2.52 72 2.56 42 2.67 43 2.70 45 2.78
39 2.78 18 2.90 30 2.95 24 2.96
49 0.590 0.177 0.700- 30 2.41 60 2.47 54 2.51 55 2.58 79 2.66 43 2.76 73 2.76 67 2.89
50 0.673 0.088 0.320- 53 2.56 71 2.56 77 2.60 80 2.69 74 2.69 44 2.71 68 2.71 26 2.72
56 2.73
51 0.587 0.175 0.550- 57 2.65 81 2.69 27 2.72 28 2.72 60 2.73 58 2.73 45 2.75 75 2.76
52 2.77 54 2.77 69 2.81 30 2.82 25 2.94
52 0.672 0.090 0.469- 82 2.65 77 2.65 58 2.66 76 2.70 70 2.70 75 2.71 71 2.71 28 2.71
53 2.72 46 2.73 51 2.77 69 2.77
53 0.587 0.173 0.391- 56 2.53 26 2.53 50 2.56 58 2.64 29 2.67 59 2.68 83 2.71 28 2.71
52 2.72 47 2.73 77 2.78 71 2.79
54 0.663 0.080 0.631- 73 2.41 67 2.49 49 2.51 48 2.52 72 2.66 78 2.68 69 2.73 30 2.74
51 2.77 84 2.80 60 2.80 75 2.84
55 0.557 0.395 0.707- 49 2.58 36 2.61 60 2.67 31 2.68 61 2.92 66 2.93 79 2.93
56 0.672 0.338 0.319- 53 2.53 59 2.56 83 2.59 32 2.70 80 2.70 26 2.73 50 2.73 86 2.73
62 2.74
57 0.581 0.415 0.549- 36 2.52 34 2.63 51 2.65 33 2.67 27 2.68 66 2.70 60 2.72 81 2.72
87 2.75 63 2.78 64 2.79 58 2.79
58 0.672 0.333 0.468- 83 2.62 82 2.63 53 2.64 52 2.66 59 2.67 28 2.70 51 2.73 88 2.74
64 2.74 81 2.75 34 2.76 57 2.79
59 0.589 0.420 0.392- 32 2.53 56 2.56 62 2.56 64 2.64 58 2.67 53 2.68 29 2.70 83 2.72
65 2.73 89 2.74 34 2.76 35 2.77
60 0.665 0.338 0.630- 79 2.43 49 2.47 30 2.61 36 2.64 55 2.67 66 2.72 57 2.72 51 2.73
81 2.75 84 2.76 90 2.78 25 2.78 54 2.80
61 0.558 0.663 0.708- 42 2.53 67 2.56 37 2.82 72 2.85 66 2.88 55 2.92 85 2.96 91 2.97
62 0.674 0.590 0.320- 65 2.52 59 2.56 89 2.58 68 2.72 92 2.73 38 2.74 56 2.74 32 2.74
86 2.74
63 0.591 0.674 0.547- 40 2.58 93 2.67 69 2.67 42 2.68 87 2.69 66 2.71 70 2.72 64 2.72
72 2.74 33 2.75 39 2.77 57 2.78
64 0.673 0.586 0.468- 89 2.61 59 2.64 87 2.66 65 2.70 88 2.70 94 2.71 63 2.72 34 2.73
40 2.74 58 2.74 57 2.79 70 2.80
65 0.589 0.671 0.391- 38 2.49 62 2.52 68 2.55 70 2.69 64 2.70 71 2.70 95 2.71 41 2.72
59 2.73 89 2.74 35 2.77 40 2.79
66 0.670 0.589 0.626- 85 2.54 36 2.57 42 2.58 87 2.70 57 2.70 63 2.71 60 2.72 96 2.73
72 2.74 90 2.79 61 2.88 55 2.93
67 0.577 0.905 0.698- 48 2.48 54 2.49 72 2.50 61 2.56 37 2.75 91 2.76 43 2.76 49 2.89
73 2.93
68 0.673 0.839 0.319- 65 2.55 71 2.56 95 2.59 74 2.70 50 2.71 62 2.72 38 2.72 92 2.73
44 2.74
69 0.588 0.918 0.550- 48 2.45 72 2.63 63 2.67 93 2.70 39 2.72 54 2.73 46 2.76 75 2.76
70 2.76 52 2.77 45 2.79 51 2.81
70 0.673 0.842 0.467- 95 2.58 71 2.62 76 2.64 65 2.69 52 2.70 63 2.72 94 2.72 46 2.73
93 2.74 69 2.76 40 2.76 64 2.80
71 0.587 0.918 0.391- 68 2.56 44 2.56 50 2.56 70 2.62 46 2.66 41 2.70 65 2.70 52 2.71
95 2.71 47 2.73 77 2.77 53 2.79
72 0.675 0.843 0.627- 67 2.50 91 2.51 48 2.56 78 2.58 69 2.63 42 2.65 93 2.65 54 2.66
96 2.70 66 2.74 63 2.74 61 2.85
73 0.843 0.177 0.692- 84 2.36 54 2.41 78 2.48 79 2.69 91 2.74 49 2.76 1 2.93 67 2.93
7 2.99
74 0.920 0.087 0.319- 5 2.59 77 2.59 95 2.60 50 2.69 8 2.70 68 2.70 92 2.71 80 2.72
2 2.74
75 0.839 0.172 0.548- 78 2.54 9 2.69 84 2.69 3 2.70 52 2.71 76 2.71 82 2.72 81 2.74
93 2.75 69 2.76 51 2.76 54 2.84
76 0.917 0.083 0.469- 3 2.60 95 2.62 77 2.63 70 2.64 52 2.70 94 2.71 75 2.71 93 2.72
5 2.73 82 2.75 4 2.77 10 2.78
77 0.841 0.173 0.393- 82 2.57 80 2.58 74 2.59 50 2.60 76 2.63 52 2.65 11 2.70 5 2.71
83 2.72 95 2.74 71 2.77 53 2.78
78 0.909 0.082 0.621- 73 2.48 75 2.54 93 2.54 72 2.58 91 2.59 54 2.68 96 2.72 3 2.74
84 2.75 6 2.85 1 2.97
79 0.836 0.419 0.696- 60 2.43 84 2.47 90 2.50 49 2.66 73 2.69 85 2.75 13 2.80 55 2.93
80 0.919 0.336 0.319- 77 2.58 83 2.58 11 2.62 50 2.69 56 2.70 86 2.71 8 2.72 74 2.72
14 2.76
81 0.834 0.421 0.550- 90 2.65 84 2.66 87 2.68 51 2.69 88 2.72 57 2.72 15 2.72 9 2.74
75 2.74 60 2.75 58 2.75 82 2.79
82 0.914 0.334 0.468- 77 2.57 83 2.58 58 2.63 52 2.65 11 2.67 88 2.71 75 2.72 76 2.75
9 2.76 16 2.77 81 2.79 10 2.82
83 0.838 0.420 0.393- 80 2.58 82 2.58 86 2.58 56 2.59 58 2.62 88 2.67 53 2.71 77 2.72
59 2.72 89 2.72 17 2.73 11 2.77
84 0.918 0.338 0.627- 73 2.36 79 2.47 81 2.66 90 2.69 75 2.69 18 2.71 9 2.71 78 2.75
60 2.76 54 2.80 12 2.81 7 2.91
85 0.832 0.669 0.699- 66 2.54 96 2.55 90 2.61 91 2.74 79 2.75 13 2.89 19 2.91 61 2.96
86 0.924 0.587 0.320- 17 2.50 83 2.58 89 2.60 14 2.67 20 2.69 80 2.71 56 2.73 62 2.74
92 2.76
87 0.833 0.666 0.547- 88 2.65 94 2.66 64 2.66 81 2.68 15 2.69 63 2.69 66 2.70 21 2.72
93 2.74 57 2.75 90 2.75 96 2.78
88 0.921 0.586 0.470- 15 2.58 89 2.65 87 2.65 83 2.67 64 2.70 16 2.71 82 2.71 81 2.72
17 2.73 94 2.74 58 2.74 22 2.74
89 0.840 0.671 0.394- 62 2.58 86 2.60 64 2.61 92 2.62 88 2.65 94 2.67 23 2.71 17 2.71
83 2.72 95 2.73 59 2.74 65 2.74
90 0.925 0.588 0.627- 79 2.50 13 2.51 85 2.61 81 2.65 24 2.67 84 2.69 15 2.73 87 2.75
96 2.76 18 2.78 60 2.78 66 2.79
91 0.839 0.924 0.697- 96 2.50 72 2.51 78 2.59 85 2.74 73 2.74 67 2.76 19 2.82 61 2.97
92 0.923 0.840 0.319- 23 2.54 95 2.59 89 2.62 2 2.69 20 2.70 74 2.71 62 2.73 68 2.73
86 2.76
93 0.836 0.919 0.549- 78 2.54 72 2.65 63 2.67 94 2.68 96 2.69 69 2.70 3 2.71 76 2.72
87 2.74 70 2.74 21 2.75 75 2.75
94 0.920 0.836 0.471- 21 2.56 87 2.66 89 2.67 95 2.67 93 2.68 76 2.71 64 2.71 70 2.72
4 2.72 23 2.73 88 2.74 22 2.74
95 0.837 0.920 0.393- 70 2.58 92 2.59 68 2.59 74 2.60 76 2.62 94 2.67 65 2.71 71 2.71
89 2.73 77 2.74 23 2.75 5 2.79
96 0.920 0.839 0.628- 91 2.50 85 2.55 19 2.62 93 2.69 72 2.70 24 2.71 78 2.72 66 2.73
90 2.76 6 2.78 87 2.78 21 2.82
97 0.529 0.399 0.818- 102 0.83 100 1.44
98 0.621 0.610 0.851-
99 0.413 0.475 0.918-
100 0.504 0.493 0.789- 103 1.18 97 1.44 101 1.45
101 0.375 0.491 0.804- 103 1.37 100 1.45
102 0.452 0.325 0.823- 97 0.83
103 0.509 0.602 0.796- 100 1.18 101 1.37
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a hexagonal cell.
ALAT = 10.9064399958
C/A-ratio = 2.5582591580
Lattice vectors:
A1 = ( 10.9064400000, 0.0000000000, 0.0000000000)
A2 = ( -5.4532200000, 9.4452541000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 27.9015000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 2874.2478
direct lattice vectors reciprocal lattice vectors
10.906440000 0.000000000 0.000000000 0.091688947 0.052936638 0.000000000
-5.453220000 9.445254100 0.000000000 0.000000000 0.105873277 0.000000000
0.000000000 0.000000000 27.901500000 0.000000000 0.000000000 0.035840367
length of vectors
10.906440000 10.906439996 27.901500000 0.105873277 0.105873277 0.035840367
position of ions in fractional coordinates (direct lattice)
0.120242180 0.196929080 0.699835060
0.170257560 0.086358260 0.320448310
0.083679160 0.166743750 0.543326160
0.171153080 0.084355300 0.469399200
0.091645930 0.177042830 0.391368590
0.174565320 0.094502000 0.632112880
0.131308420 0.430869520 0.701963480
0.166917630 0.334581840 0.319201510
0.084657610 0.419934170 0.547861220
0.172897210 0.336542860 0.470688460
0.091035540 0.418256880 0.393094680
0.183288830 0.355887980 0.632391390
0.097157550 0.670917280 0.695365370
0.169827250 0.590143450 0.320522830
0.082715150 0.671677040 0.544721890
0.169603580 0.586334700 0.469440380
0.087428930 0.670022320 0.390270840
0.174197090 0.576719040 0.626383070
0.101901640 0.933575030 0.698669140
0.168254500 0.835357920 0.319980800
0.084840990 0.914215290 0.543576400
0.171635420 0.838071270 0.468342580
0.087874470 0.918292670 0.391446700
0.166923450 0.835576270 0.631558100
0.374917500 0.175780120 0.614554920
0.422712920 0.085805750 0.319069180
0.336463420 0.169868340 0.542742850
0.422478490 0.087345040 0.470156240
0.341737140 0.171505990 0.393405840
0.423644140 0.102544990 0.634559490
0.313363960 0.355784190 0.670661500
0.424142550 0.336609590 0.319962210
0.340106600 0.420850570 0.543050240
0.420903260 0.337513340 0.472519780
0.333655060 0.417945720 0.393570690
0.432713990 0.355972940 0.624505250
0.331940590 0.677219020 0.664355420
0.422335890 0.589365000 0.321460780
0.336442900 0.672050300 0.541079460
0.423487850 0.586492520 0.473426610
0.339291030 0.670808240 0.392921280
0.436313540 0.596251510 0.627016680
0.335882060 0.926572670 0.694829300
0.422620740 0.840719460 0.318428560
0.335271990 0.923747180 0.545036410
0.422169750 0.839571830 0.468701870
0.338462350 0.921465040 0.393566200
0.440374440 0.842662130 0.622054790
0.590430280 0.177007830 0.699967270
0.673183610 0.087585430 0.319626270
0.587159420 0.174825040 0.549940920
0.672419950 0.089551820 0.469325590
0.587270290 0.173466380 0.390537180
0.662943630 0.080196270 0.630742530
0.556762460 0.394552670 0.707494670
0.671774960 0.337528090 0.319052880
0.581167660 0.414628590 0.549499700
0.671915430 0.333430530 0.468319630
0.588504750 0.420135390 0.391700380
0.665166110 0.338369560 0.630413890
0.557850090 0.662802590 0.707834150
0.673771730 0.589898770 0.320056140
0.590832150 0.674402420 0.546589400
0.673499640 0.585573310 0.468152350
0.588653300 0.670814450 0.390586780
0.669789950 0.589475010 0.626130240
0.577338990 0.905433820 0.697768360
0.672563510 0.838512850 0.318796150
0.587979450 0.917642830 0.549925590
0.673275160 0.842075410 0.467462580
0.587417130 0.918117950 0.391450660
0.674561610 0.842892740 0.626585700
0.843015810 0.176924610 0.691713370
0.919781780 0.086918780 0.319274460
0.838901410 0.172325970 0.548404570
0.916745270 0.083234990 0.469239900
0.841189280 0.172649850 0.393476120
0.908566880 0.081872380 0.621416430
0.835643120 0.419228100 0.695771720
0.918530990 0.336010580 0.319417080
0.834193840 0.421494210 0.550300410
0.913528370 0.334061560 0.467600940
0.837780110 0.420079550 0.393134360
0.917753080 0.337773470 0.626929020
0.831692950 0.669453550 0.698992790
0.923801210 0.586894570 0.319700810
0.833472220 0.666311180 0.546821590
0.920936210 0.586279850 0.470434610
0.839734200 0.670504770 0.393535660
0.925024680 0.587893470 0.626777900
0.838565430 0.923600660 0.697346340
0.923446970 0.840207330 0.319377480
0.835622090 0.918667540 0.549020450
0.919518840 0.836475390 0.471009660
0.836865740 0.919679430 0.393307590
0.920317030 0.838738100 0.627756080
0.528551420 0.398675260 0.818403130
0.621450480 0.610251460 0.850593890
0.412518310 0.474883360 0.918495140
0.503570500 0.492796540 0.788978780
0.375302710 0.490842910 0.803933590
0.452391210 0.324918960 0.822976980
0.509441760 0.602492590 0.796042770
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045844 0.026468 0.000000 1.000000
0.045844 0.079405 0.000000 1.000000
0.000000 0.052937 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 828
number of dos NEDOS = 301 number of ions NIONS = 103
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 408240
max r-space proj IRMAX = 2092 max aug-charges IRDMAX= 6742
dimension x,y,z NGX = 54 NGY = 54 NGZ = 140
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 280
support grid NGXF= 108 NGYF= 108 NGZF= 280
ions per type = 96 4 1 2
NGX,Y,Z is equivalent to a cutoff of 8.23, 8.23, 8.34 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.46, 16.46, 16.68 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 17.79 17.79 45.50*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.272E-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 = 101.07 16.00 32.07 1.00
Ionic Valenz
ZVAL = 14.00 6.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.25 0.73 1.02 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1376.0000 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 = 0.30E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.91 188.31
Fermi-wavevector in a.u.,A,eV,Ry = 1.280677 2.420128 22.315368 1.640133
Thomas-Fermi vector in A = 2.413091
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 140
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 : 2874.25
direct lattice vectors reciprocal lattice vectors
10.906440000 0.000000000 0.000000000 0.091688947 0.052936638 0.000000000
-5.453220000 9.445254100 0.000000000 0.000000000 0.105873277 0.000000000
0.000000000 0.000000000 27.901500000 0.000000000 0.000000000 0.035840367
length of vectors
10.906440000 10.906439996 27.901500000 0.105873277 0.105873277 0.035840367
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04584447 0.02646832 0.00000000 0.250
0.04584447 0.07940496 0.00000000 0.250
0.00000000 0.05293664 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12024218 0.19692908 0.69983506
0.17025756 0.08635826 0.32044831
0.08367916 0.16674375 0.54332616
0.17115308 0.08435530 0.46939920
0.09164593 0.17704283 0.39136859
0.17456532 0.09450200 0.63211288
0.13130842 0.43086952 0.70196348
0.16691763 0.33458184 0.31920151
0.08465761 0.41993417 0.54786122
0.17289721 0.33654286 0.47068846
0.09103554 0.41825688 0.39309468
0.18328883 0.35588798 0.63239139
0.09715755 0.67091728 0.69536537
0.16982725 0.59014345 0.32052283
0.08271515 0.67167704 0.54472189
0.16960358 0.58633470 0.46944038
0.08742893 0.67002232 0.39027084
0.17419709 0.57671904 0.62638307
0.10190164 0.93357503 0.69866914
0.16825450 0.83535792 0.31998080
0.08484099 0.91421529 0.54357640
0.17163542 0.83807127 0.46834258
0.08787447 0.91829267 0.39144670
0.16692345 0.83557627 0.63155810
0.37491750 0.17578012 0.61455492
0.42271292 0.08580575 0.31906918
0.33646342 0.16986834 0.54274285
0.42247849 0.08734504 0.47015624
0.34173714 0.17150599 0.39340584
0.42364414 0.10254499 0.63455949
0.31336396 0.35578419 0.67066150
0.42414255 0.33660959 0.31996221
0.34010660 0.42085057 0.54305024
0.42090326 0.33751334 0.47251978
0.33365506 0.41794572 0.39357069
0.43271399 0.35597294 0.62450525
0.33194059 0.67721902 0.66435542
0.42233589 0.58936500 0.32146078
0.33644290 0.67205030 0.54107946
0.42348785 0.58649252 0.47342661
0.33929103 0.67080824 0.39292128
0.43631354 0.59625151 0.62701668
0.33588206 0.92657267 0.69482930
0.42262074 0.84071946 0.31842856
0.33527199 0.92374718 0.54503641
0.42216975 0.83957183 0.46870187
0.33846235 0.92146504 0.39356620
0.44037444 0.84266213 0.62205479
0.59043028 0.17700783 0.69996727
0.67318361 0.08758543 0.31962627
0.58715942 0.17482504 0.54994092
0.67241995 0.08955182 0.46932559
0.58727029 0.17346638 0.39053718
0.66294363 0.08019627 0.63074253
0.55676246 0.39455267 0.70749467
0.67177496 0.33752809 0.31905288
0.58116766 0.41462859 0.54949970
0.67191543 0.33343053 0.46831963
0.58850475 0.42013539 0.39170038
0.66516611 0.33836956 0.63041389
0.55785009 0.66280259 0.70783415
0.67377173 0.58989877 0.32005614
0.59083215 0.67440242 0.54658940
0.67349964 0.58557331 0.46815235
0.58865330 0.67081445 0.39058678
0.66978995 0.58947501 0.62613024
0.57733899 0.90543382 0.69776836
0.67256351 0.83851285 0.31879615
0.58797945 0.91764283 0.54992559
0.67327516 0.84207541 0.46746258
0.58741713 0.91811795 0.39145066
0.67456161 0.84289274 0.62658570
0.84301581 0.17692461 0.69171337
0.91978178 0.08691878 0.31927446
0.83890141 0.17232597 0.54840457
0.91674527 0.08323499 0.46923990
0.84118928 0.17264985 0.39347612
0.90856688 0.08187238 0.62141643
0.83564312 0.41922810 0.69577172
0.91853099 0.33601058 0.31941708
0.83419384 0.42149421 0.55030041
0.91352837 0.33406156 0.46760094
0.83778011 0.42007955 0.39313436
0.91775308 0.33777347 0.62692902
0.83169295 0.66945355 0.69899279
0.92380121 0.58689457 0.31970081
0.83347222 0.66631118 0.54682159
0.92093621 0.58627985 0.47043461
0.83973420 0.67050477 0.39353566
0.92502468 0.58789347 0.62677790
0.83856543 0.92360066 0.69734634
0.92344697 0.84020733 0.31937748
0.83562209 0.91866754 0.54902045
0.91951884 0.83647539 0.47100966
0.83686574 0.91967943 0.39330759
0.92031703 0.83873810 0.62775608
0.52855142 0.39867526 0.81840313
0.62145048 0.61025146 0.85059389
0.41251831 0.47488336 0.91849514
0.50357050 0.49279654 0.78897878
0.37530271 0.49084291 0.80393359
0.45239121 0.32491896 0.82297698
0.50944176 0.60249259 0.79604277
position of ions in cartesian coordinates (Angst):
0.23751652 1.86004520 19.52644793
1.38597327 0.81567571 8.94098852
0.00335139 1.57493709 15.15961485
1.40666279 0.79675724 13.09694178
0.03407734 1.67221452 10.91977071
1.38854599 0.89259540 17.63689752
-0.91751888 4.06967210 19.58583404
-0.00407126 3.16021050 8.90620093
-1.36668027 3.96638494 15.28614983
0.05045079 3.17873283 13.13291407
-1.28797313 3.95054251 10.96793121
0.05829318 3.36145240 17.64466837
-2.59901654 6.33698419 19.40173687
-1.36597135 5.57405484 8.94306774
-2.76067485 6.34416032 15.19855781
-1.34764084 5.53808023 13.09809076
-2.70024074 6.32853107 10.88914184
-1.24510569 5.44725788 17.47702723
-3.97960590 8.81785338 19.49391701
-2.72033291 7.89016782 8.92794429
-4.06010394 8.63499572 15.16659692
-2.69825560 7.91579610 13.06746050
-4.04925432 8.67350761 10.92195010
-2.73604064 7.89223019 17.62141833
3.13044755 1.66028790 17.14700410
4.14237547 0.81045711 8.90250873
2.74328867 1.60444963 15.14333963
4.13142458 0.82499610 13.11806433
2.79187572 1.61991766 10.97661304
4.06124900 0.96856349 17.70516161
1.47751577 3.36047208 18.71246184
2.79027912 3.17936311 8.92742560
1.41436148 3.97504057 15.15191627
2.75002166 3.18789926 13.18401064
1.35983893 3.94760353 10.98121261
2.77817041 3.36225487 17.42463323
-0.07273418 6.39650573 18.53651275
1.39224404 5.56670218 8.96923795
0.00455617 6.34768585 15.09692855
1.42047209 5.53957088 13.20931256
0.04239235 6.33595428 10.96309309
1.50713679 5.63174702 17.49470590
-1.38952708 8.75171431 19.38677971
0.02465957 7.94080893 8.88463447
-1.38077275 8.72502684 15.20733339
0.02599915 7.92996927 13.07748523
-1.33353227 8.70347145 10.98108733
0.20769543 7.95915794 17.35626172
5.47422978 1.67188393 19.53013678
6.86441403 0.82726664 8.91805237
5.45045958 1.65126693 15.34417658
6.84536206 0.84583970 13.09488795
5.45907785 1.63843404 10.89657313
6.79302702 0.75747415 17.59866270
3.92071385 3.72665022 19.74016254
5.48605836 3.18803858 8.90205393
4.07740929 3.91627239 15.33186588
5.50993529 3.14933608 13.06682016
4.12740103 3.96828551 10.92902815
5.40939062 3.19598647 17.58949315
2.46975020 6.26033888 19.74963454
4.13160318 5.57174378 8.93004639
2.76621063 6.36990222 15.25066414
4.15222333 5.53088871 13.06215279
2.76201312 6.33601293 10.89795704
4.09048699 5.56774126 17.46997289
1.35918324 8.55205250 19.46878390
2.76267852 7.91996693 8.89489078
1.40865436 8.66736970 15.34374885
2.75101267 7.95361622 13.04290718
1.39993052 8.67185733 10.92206059
2.76058618 7.96133611 17.48268091
8.22949253 1.67109790 19.29984059
9.55755757 0.82096996 8.90823635
8.20969647 1.62766257 15.30131011
9.54452857 0.78617563 13.09249707
8.23288280 1.63072170 10.97857396
9.46276206 0.77330543 17.33845052
6.82774849 3.95971593 19.41307465
8.18556352 3.17370531 8.91221566
6.79958441 3.98111992 15.35420689
8.14163118 3.15529632 13.04676763
6.84641230 3.96775809 10.96903835
8.16746586 3.19035625 17.49226005
5.42013177 6.32315889 19.50294733
6.87491726 5.54336834 8.92013215
5.45667331 6.29347840 15.25714259
6.84702251 5.53756216 13.12583127
5.50210065 6.33308793 10.98023522
6.88281374 5.55280321 17.48804358
4.10916596 8.72364292 19.45700891
5.48968356 7.93597173 8.91111076
4.10396598 8.67704835 15.31849409
5.46719273 7.90072261 13.14187603
4.11201172 8.68660591 10.97387172
5.46355909 7.92209448 17.51533627
3.59055045 3.76558913 22.83467493
3.44997691 5.76398010 23.73284542
1.90946276 4.48539400 25.62739215
2.80483350 4.65458854 22.01369143
1.41654211 4.63613601 22.43095306
3.16212302 3.06894214 22.96229221
2.27067135 5.69069561 22.21078735
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 52189
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 52256
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 52256
k-point 4 : 0.0000 0.5000 0.0000 plane waves: 52256
maximum and minimum number of plane-waves per node : 52256 52189
maximum number of plane-waves: 52256
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 45
IXMIN= -18 IYMIN= -18 IZMIN= -45
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 72 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 886565. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34383. kBytes
fftplans : 29224. kBytes
grid : 75489. kBytes
one-center: 1601. kBytes
wavefun : 715868. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 91
(NGX =108 NGY =108 NGZ =280)
gives a total of 111475 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1376.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2009
Maximum index for augmentation-charges 1612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.125
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0142: real time 0.0142
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3600: real time 0.3599
SETDIJ: cpu time 0.0475: real time 0.0475
EDDAV: cpu time 30.0330: real time 30.0760
DOS: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 30.4443: real time 30.4872
eigenvalue-minimisations : 8152
total energy-change (2. order) : 0.1404129E+05 (-0.7785456E+05)
number of electron 1376.0000000 magnetization
augmentation part 1376.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1105729.52553216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5712.18799071
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = -0.01141169
eigenvalues EBANDS = -8271.13198894
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14041.28697048 eV
energy without entropy = 14041.29838216 energy(sigma->0) = 14041.29077437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 26.9449: real time 26.9904
DOS: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 26.9474: real time 26.9929
eigenvalue-minimisations : 7024
total energy-change (2. order) :-0.1426698E+05 (-0.1373261E+05)
number of electron 1376.0000000 magnetization
augmentation part 1376.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1105729.52553216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5712.18799071
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.01717375
eigenvalues EBANDS = -22538.13788359
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.69033873 eV
energy without entropy = -225.70751248 energy(sigma->0) = -225.69606332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 30.9495: real time 30.9904
DOS: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 30.9523: real time 30.9932
eigenvalue-minimisations : 8536
total energy-change (2. order) :-0.5930183E+03 (-0.5520690E+03)
number of electron 1376.0000000 magnetization
augmentation part 1376.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1105729.52553216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5712.18799071
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.00623889
eigenvalues EBANDS = -23131.14522831
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.70861831 eV
energy without entropy = -818.71485720 energy(sigma->0) = -818.71069794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 30.8420: real time 30.8861
DOS: cpu time 0.0024: real time 0.0025
--------------------------------------------
LOOP: cpu time 30.8447: real time 30.8889
eigenvalue-minimisations : 8496
total energy-change (2. order) :-0.3083140E+02 (-0.2979402E+02)
number of electron 1376.0000000 magnetization
augmentation part 1376.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1105729.52553216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5712.18799071
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.01912641
eigenvalues EBANDS = -23161.98951132
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -849.54001380 eV
energy without entropy = -849.55914021 energy(sigma->0) = -849.54638927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 32.6768: real time 32.7177
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5261: real time 0.5333
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 33.2156: real time 33.2637
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.1209375E+01 (-0.1195905E+01)
number of electron 1376.0000244 magnetization
augmentation part 476.2484419 magnetization
Broyden mixing:
rms(total) = 0.26524E+02 rms(broyden)= 0.26524E+02
rms(prec ) = 0.26623E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1105729.52553216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5712.18799071
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.01961629
eigenvalues EBANDS = -23163.19937610
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -850.74938870 eV
energy without entropy = -850.76900499 energy(sigma->0) = -850.75592747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3415: real time 0.3414
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 29.4301: real time 29.4730
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5203: real time 0.5269
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 30.3525: real time 30.4020
eigenvalue-minimisations : 8008
total energy-change (2. order) :-0.7956960E+02 (-0.3940185E+02)
number of electron 1376.0000121 magnetization
augmentation part 498.8039325 magnetization
Broyden mixing:
rms(total) = 0.12640E+02 rms(broyden)= 0.12639E+02
rms(prec ) = 0.15795E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1105100.81902572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5644.16280398
PAW double counting = 206731.77895222 -205601.63648020
entropy T*S EENTRO = 0.04007273
eigenvalues EBANDS = -23522.87518659
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -930.31898677 eV
energy without entropy = -930.35905950 energy(sigma->0) = -930.33234435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.3471: real time 0.3471
SETDIJ: cpu time 0.0468: real time 0.0468
EDDAV: cpu time 32.8210: real time 32.8596
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.4761: real time 0.4814
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 33.7049: real time 33.7489
eigenvalue-minimisations : 9192
total energy-change (2. order) :-0.3638422E+04 (-0.1743030E+04)
number of electron 1376.0000261 magnetization
augmentation part 507.8277005 magnetization
Broyden mixing:
rms(total) = 0.24416E+03 rms(broyden)= 0.24416E+03
rms(prec ) = 0.24820E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4848
0.9678 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102359.09740893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5635.86660096
PAW double counting = 214768.55245232 -213672.25534154
entropy T*S EENTRO = -0.00598611
eigenvalues EBANDS = -29860.83130001
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4568.74110651 eV
energy without entropy = -4568.73512040 energy(sigma->0) = -4568.73911114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.3461: real time 0.3460
SETDIJ: cpu time 0.0476: real time 0.0475
EDDAV: cpu time 29.1262: real time 29.1741
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4850: real time 0.4908
MIXING: cpu time 0.0116: real time 0.0117
--------------------------------------------
LOOP: cpu time 30.0189: real time 30.0725
eigenvalue-minimisations : 7832
total energy-change (2. order) :-0.3017174E+03 (-0.2593920E+03)
number of electron 1376.0000261 magnetization
augmentation part 499.1641255 magnetization
Broyden mixing:
rms(total) = 0.32924E+03 rms(broyden)= 0.32924E+03
rms(prec ) = 0.33256E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3222
0.9590 0.0059 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102363.86017907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.00792326
PAW double counting = 213022.73991128 -211926.05172502
entropy T*S EENTRO = 0.01686718
eigenvalues EBANDS = -30158.34119218
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4870.45851774 eV
energy without entropy = -4870.47538492 energy(sigma->0) = -4870.46414013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.3454: real time 0.3453
SETDIJ: cpu time 0.0470: real time 0.0469
EDDAV: cpu time 31.1838: real time 31.2265
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4943: real time 0.5009
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 32.0851: real time 32.1343
eigenvalue-minimisations : 8616
total energy-change (2. order) :-0.3818982E+02 (-0.2138560E+02)
number of electron 1376.0000261 magnetization
augmentation part 496.3281837 magnetization
Broyden mixing:
rms(total) = 0.37151E+03 rms(broyden)= 0.37151E+03
rms(prec ) = 0.37451E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
0.9572 0.0055 0.0026 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102365.77569392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.12609631
PAW double counting = 212505.77808730 -211409.02005436
entropy T*S EENTRO = 0.07313305
eigenvalues EBANDS = -30194.85978475
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4908.64833957 eV
energy without entropy = -4908.72147261 energy(sigma->0) = -4908.67271725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.3466: real time 0.3466
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 34.8326: real time 34.8709
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4952: real time 0.5010
MIXING: cpu time 0.0126: real time 0.0126
--------------------------------------------
LOOP: cpu time 35.7368: real time 35.7809
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.3963052E+01 (-0.3009394E+01)
number of electron 1376.0000261 magnetization
augmentation part 495.4321541 magnetization
Broyden mixing:
rms(total) = 0.37984E+03 rms(broyden)= 0.37984E+03
rms(prec ) = 0.38279E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
0.9571 0.0055 0.0026 0.0021 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102365.76884242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.21047745
PAW double counting = 212464.42766627 -211367.67851425
entropy T*S EENTRO = 0.02828046
eigenvalues EBANDS = -30198.86033613
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4912.61139182 eV
energy without entropy = -4912.63967228 energy(sigma->0) = -4912.62081864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3377: real time 0.3376
SETDIJ: cpu time 0.0459: real time 0.0460
EDDAV: cpu time 32.6181: real time 32.6589
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.4990: real time 0.5048
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 33.5160: real time 33.5625
eigenvalue-minimisations : 9168
total energy-change (2. order) :-0.2266680E+00 (-0.2806467E+00)
number of electron 1376.0000261 magnetization
augmentation part 495.3250482 magnetization
Broyden mixing:
rms(total) = 0.38088E+03 rms(broyden)= 0.38088E+03
rms(prec ) = 0.38382E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1626
0.9570 0.0055 0.0036 0.0036 0.0029 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102365.84945519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.24300572
PAW double counting = 212471.03049349 -211374.27881444
entropy T*S EENTRO = 0.02856589
eigenvalues EBANDS = -30199.04173210
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4912.83805982 eV
energy without entropy = -4912.86662571 energy(sigma->0) = -4912.84758179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.3364: real time 0.3363
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 32.8630: real time 32.9041
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5007: real time 0.5067
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 33.7623: real time 33.8092
eigenvalue-minimisations : 9256
total energy-change (2. order) :-0.5325636E+00 (-0.2395560E-01)
number of electron 1376.0000261 magnetization
augmentation part 495.2771997 magnetization
Broyden mixing:
rms(total) = 0.38118E+03 rms(broyden)= 0.38118E+03
rms(prec ) = 0.38412E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1446
0.9533 0.0156 0.0156 0.0057 0.0102 0.0059 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102365.82411661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.24767047
PAW double counting = 212437.65115582 -211340.89700382
entropy T*S EENTRO = 0.02513075
eigenvalues EBANDS = -30199.60333685
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4913.37062344 eV
energy without entropy = -4913.39575419 energy(sigma->0) = -4913.37900036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.3391: real time 0.3390
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 29.9630: real time 30.0030
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.4999: real time 0.5064
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 30.8654: real time 30.9118
eigenvalue-minimisations : 8152
total energy-change (2. order) :-0.8052739E+01 (-0.5001732E-02)
number of electron 1376.0000261 magnetization
augmentation part 495.0484574 magnetization
Broyden mixing:
rms(total) = 0.38417E+03 rms(broyden)= 0.38417E+03
rms(prec ) = 0.38709E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1345
0.9513 0.0298 0.0298 0.0239 0.0239 0.0058 0.0058 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102369.16126999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.22009903
PAW double counting = 212553.40912874 -211456.52475218
entropy T*S EENTRO = 0.04216218
eigenvalues EBANDS = -30204.43860677
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4921.42336218 eV
energy without entropy = -4921.46552437 energy(sigma->0) = -4921.43741624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3392: real time 0.3393
SETDIJ: cpu time 0.0466: real time 0.0466
EDDAV: cpu time 28.7468: real time 28.7885
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5019: real time 0.5080
MIXING: cpu time 0.0152: real time 0.0152
--------------------------------------------
LOOP: cpu time 29.6520: real time 29.6998
eigenvalue-minimisations : 7704
total energy-change (2. order) : 0.5780223E+01 (-0.2234639E-02)
number of electron 1376.0000261 magnetization
augmentation part 495.1991692 magnetization
Broyden mixing:
rms(total) = 0.38341E+03 rms(broyden)= 0.38341E+03
rms(prec ) = 0.38633E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1756
0.8827 0.3171 0.1270 0.1270 0.0518 0.0576 0.0058 0.0058 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102364.70225576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.22764661
PAW double counting = 213084.62281694 -211987.54462596
entropy T*S EENTRO = 0.04387096
eigenvalues EBANDS = -30203.32046862
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4915.64313903 eV
energy without entropy = -4915.68700999 energy(sigma->0) = -4915.65776268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3384: real time 0.3383
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 27.9347: real time 27.9751
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5109: real time 0.5169
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 28.8491: real time 28.8954
eigenvalue-minimisations : 7400
total energy-change (2. order) : 0.4565602E+03 (-0.2113413E+01)
number of electron 1376.0000257 magnetization
augmentation part 491.8221264 magnetization
Broyden mixing:
rms(total) = 0.38950E+03 rms(broyden)= 0.38950E+03
rms(prec ) = 0.39243E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2414
0.8980 0.5096 0.5096 0.1838 0.1838 0.0514 0.0602 0.0058 0.0058 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102822.68959252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5639.84622637
PAW double counting = 228476.74958666 -227359.65986356
entropy T*S EENTRO = 0.04538001
eigenvalues EBANDS = -29312.40457759
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4459.08296384 eV
energy without entropy = -4459.12834385 energy(sigma->0) = -4459.09809051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3391: real time 0.3390
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 28.5439: real time 28.5867
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5148: real time 0.5202
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 29.4631: real time 29.5113
eigenvalue-minimisations : 7640
total energy-change (2. order) :-0.8773058E+03 (-0.8103003E+01)
number of electron 1376.0000262 magnetization
augmentation part 480.2687182 magnetization
Broyden mixing:
rms(total) = 0.40934E+03 rms(broyden)= 0.40934E+03
rms(prec ) = 0.41269E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2194
0.8980 0.5096 0.5096 0.1838 0.1838 0.0514 0.0602 0.0058 0.0058 0.0058
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103673.86990965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5642.79543093
PAW double counting = 219034.85767385 -217918.87076665
entropy T*S EENTRO = -0.03622528
eigenvalues EBANDS = -29340.29488958
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5336.38880958 eV
energy without entropy = -5336.35258430 energy(sigma->0) = -5336.37673448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.3377: real time 0.3378
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 27.7914: real time 27.8337
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5182: real time 0.5240
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 28.7137: real time 28.7619
eigenvalue-minimisations : 7376
total energy-change (2. order) : 0.9182339E+01 (-0.1898810E+01)
number of electron 1376.0000264 magnetization
augmentation part 480.3082536 magnetization
Broyden mixing:
rms(total) = 0.40854E+03 rms(broyden)= 0.40854E+03
rms(prec ) = 0.41190E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2105
0.8979 0.5260 0.5260 0.1857 0.1857 0.0514 0.0603 0.0058 0.0058 0.0058
0.0380 0.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103660.98024012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5642.84082375
PAW double counting = 219099.13981811 -217983.23487723
entropy T*S EENTRO = -0.03874902
eigenvalues EBANDS = -29343.96312331
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5327.20647101 eV
energy without entropy = -5327.16772200 energy(sigma->0) = -5327.19355468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.3393: real time 0.3392
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 28.5774: real time 28.6185
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.5148: real time 0.5215
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 29.4987: real time 29.5464
eigenvalue-minimisations : 7664
total energy-change (2. order) :-0.6054644E+02 (-0.2516418E+00)
number of electron 1376.0000266 magnetization
augmentation part 479.0481006 magnetization
Broyden mixing:
rms(total) = 0.41380E+03 rms(broyden)= 0.41380E+03
rms(prec ) = 0.41716E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2076
0.8890 0.5730 0.5730 0.1913 0.1913 0.0514 0.0603 0.0688 0.0688 0.0058
0.0058 0.0058 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103738.99086511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5643.21126977
PAW double counting = 221355.92153705 -220240.42670939
entropy T*S EENTRO = -0.04740756
eigenvalues EBANDS = -29326.45061577
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5387.75291419 eV
energy without entropy = -5387.70550663 energy(sigma->0) = -5387.73711167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.3378: real time 0.3381
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 28.1735: real time 28.2191
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5176: real time 0.5236
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 29.0972: real time 29.1491
eigenvalue-minimisations : 7520
total energy-change (2. order) :-0.1371763E+03 (-0.4254503E+00)
number of electron 1376.0000265 magnetization
augmentation part 477.5796772 magnetization
Broyden mixing:
rms(total) = 0.40899E+03 rms(broyden)= 0.40899E+03
rms(prec ) = 0.41248E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1941
0.8827 0.5742 0.5742 0.1919 0.1919 0.0514 0.0603 0.0683 0.0683 0.0058
0.0058 0.0058 0.0201 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103973.75242916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5644.54554318
PAW double counting = 228707.05388622 -227591.43045116
entropy T*S EENTRO = -0.14833290
eigenvalues EBANDS = -29230.22729228
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5524.92919929 eV
energy without entropy = -5524.78086640 energy(sigma->0) = -5524.87975499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.3386: real time 0.3386
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 28.3221: real time 28.3647
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5157: real time 0.5234
MIXING: cpu time 0.0207: real time 0.0207
--------------------------------------------
LOOP: cpu time 29.2456: real time 29.2959
eigenvalue-minimisations : 7576
total energy-change (2. order) :-0.1929730E+02 (-0.9897228E-01)
number of electron 1376.0000265 magnetization
augmentation part 476.5240089 magnetization
Broyden mixing:
rms(total) = 0.41897E+03 rms(broyden)= 0.41897E+03
rms(prec ) = 0.42241E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.8390 0.5862 0.5862 0.1962 0.1962 0.0965 0.0514 0.0603 0.0824 0.0824
0.0058 0.0058 0.0058 0.0151 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1104029.82540952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5644.72650741
PAW double counting = 227895.18262543 -226778.49692695
entropy T*S EENTRO = -0.04617329
eigenvalues EBANDS = -29194.79699421
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5544.22649432 eV
energy without entropy = -5544.18032103 energy(sigma->0) = -5544.21110323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.3375: real time 0.3375
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 29.1531: real time 29.1959
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.5202: real time 0.5262
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 30.0820: real time 30.1307
eigenvalue-minimisations : 7880
total energy-change (2. order) :-0.7462138E+02 (-0.6993441E+00)
number of electron 1376.0000260 magnetization
augmentation part 473.1171302 magnetization
Broyden mixing:
rms(total) = 0.43307E+03 rms(broyden)= 0.43307E+03
rms(prec ) = 0.43653E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1804
0.8374 0.6026 0.6026 0.1963 0.1963 0.0514 0.0763 0.0763 0.0603 0.0673
0.0673 0.0058 0.0058 0.0058 0.0183 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1104344.69176845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5646.10635237
PAW double counting = 224345.00105681 -223221.15151519
entropy T*S EENTRO = 0.02950443
eigenvalues EBANDS = -28963.17138323
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5618.84787644 eV
energy without entropy = -5618.87738088 energy(sigma->0) = -5618.85771125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3396: real time 0.3396
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 27.9171: real time 27.9548
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.5197: real time 0.5256
MIXING: cpu time 0.0237: real time 0.0237
--------------------------------------------
LOOP: cpu time 28.8490: real time 28.8925
eigenvalue-minimisations : 7416
total energy-change (2. order) : 0.3415425E+02 (-0.1706484E+00)
number of electron 1376.0000260 magnetization
augmentation part 472.6361137 magnetization
Broyden mixing:
rms(total) = 0.43802E+03 rms(broyden)= 0.43802E+03
rms(prec ) = 0.44143E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1725
0.8377 0.6058 0.6058 0.1961 0.1961 0.0921 0.0921 0.0514 0.0603 0.0679
0.0679 0.0058 0.0058 0.0058 0.0178 0.0160 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1104315.23405214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5646.20350419
PAW double counting = 227773.72494159 -226651.09993406
entropy T*S EENTRO = -0.05845866
eigenvalues EBANDS = -28957.25950724
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5584.69362950 eV
energy without entropy = -5584.63517083 energy(sigma->0) = -5584.67414328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.3380: real time 0.3379
SETDIJ: cpu time 0.0458: real time 0.0459
EDDAV: cpu time 28.5441: real time 28.5876
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5213: real time 0.5275
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 29.4758: real time 29.5256
eigenvalue-minimisations : 7648
total energy-change (2. order) : 0.7141259E+02 (-0.7122567E-01)
number of electron 1376.0000260 magnetization
augmentation part 473.9993066 magnetization
Broyden mixing:
rms(total) = 0.43242E+03 rms(broyden)= 0.43242E+03
rms(prec ) = 0.43582E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1760
0.8372 0.6228 0.6228 0.1961 0.1961 0.1398 0.1207 0.1207 0.0514 0.0603
0.0636 0.0636 0.0058 0.0058 0.0058 0.0215 0.0171 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1104250.73871007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5646.12531102
PAW double counting = 230044.53366878 -228923.02898408
entropy T*S EENTRO = -0.01146667
eigenvalues EBANDS = -28949.19073330
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5513.28103750 eV
energy without entropy = -5513.26957083 energy(sigma->0) = -5513.27721528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3392: real time 0.3392
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 28.9855: real time 29.0266
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5203: real time 0.5260
MIXING: cpu time 0.0259: real time 0.0259
--------------------------------------------
LOOP: cpu time 29.9194: real time 29.9662
eigenvalue-minimisations : 7824
total energy-change (2. order) : 0.1398660E+03 (-0.1931224E+01)
number of electron 1376.0000262 magnetization
augmentation part 480.6889130 magnetization
Broyden mixing:
rms(total) = 0.41424E+03 rms(broyden)= 0.41424E+03
rms(prec ) = 0.41754E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1805
0.8380 0.6335 0.6335 0.1995 0.1995 0.1631 0.1631 0.1281 0.1281 0.1122
0.0514 0.0604 0.0058 0.0058 0.0058 0.0443 0.0236 0.0173 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103775.34663923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5645.58742989
PAW double counting = 241532.65022597 -240415.21580273
entropy T*S EENTRO = -0.02428859
eigenvalues EBANDS = -29280.09584360
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5373.41504148 eV
energy without entropy = -5373.39075289 energy(sigma->0) = -5373.40694529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.3398: real time 0.3397
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 28.1371: real time 28.1779
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.5170: real time 0.5230
MIXING: cpu time 0.0264: real time 0.0264
--------------------------------------------
LOOP: cpu time 29.0692: real time 29.1159
eigenvalue-minimisations : 7504
total energy-change (2. order) : 0.8270810E+02 (-0.7943344E+00)
number of electron 1376.0000264 magnetization
augmentation part 483.0549302 magnetization
Broyden mixing:
rms(total) = 0.40862E+03 rms(broyden)= 0.40862E+03
rms(prec ) = 0.41186E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2054
0.8486 0.8025 0.8025 0.2130 0.2130 0.1980 0.1980 0.1631 0.1631 0.1396
0.1396 0.0514 0.0604 0.0058 0.0058 0.0058 0.0415 0.0238 0.0173 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103534.68354816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5645.14866426
PAW double counting = 244456.68386036 -243341.54190464
entropy T*S EENTRO = -0.05377087
eigenvalues EBANDS = -29435.29011998
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5290.70694222 eV
energy without entropy = -5290.65317135 energy(sigma->0) = -5290.68901860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.3398: real time 0.3397
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 28.3021: real time 28.3484
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5127: real time 0.5213
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 29.2312: real time 29.2859
eigenvalue-minimisations : 7568
total energy-change (2. order) : 0.3849043E+03 (-0.7682637E+01)
number of electron 1376.0000254 magnetization
augmentation part 492.3718480 magnetization
Broyden mixing:
rms(total) = 0.36306E+03 rms(broyden)= 0.36306E+03
rms(prec ) = 0.36619E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1957
0.8475 0.8025 0.8025 0.2134 0.2134 0.1968 0.1968 0.1621 0.1621 0.1395
0.1395 0.0514 0.0604 0.0415 0.0058 0.0058 0.0058 0.0239 0.0173 0.0161
0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102906.46253972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5646.56356657
PAW double counting = 411066.64150658 -409970.06689845
entropy T*S EENTRO = 0.01302555
eigenvalues EBANDS = -29661.52119555
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4905.80265821 eV
energy without entropy = -4905.81568376 energy(sigma->0) = -4905.80700006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3418: real time 0.3418
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 28.4347: real time 28.4772
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5148: real time 0.5214
MIXING: cpu time 0.0290: real time 0.0290
--------------------------------------------
LOOP: cpu time 29.3688: real time 29.4178
eigenvalue-minimisations : 7624
total energy-change (2. order) :-0.1690823E+01 (-0.2125229E+01)
number of electron 1376.0000253 magnetization
augmentation part 492.1016904 magnetization
Broyden mixing:
rms(total) = 0.36175E+03 rms(broyden)= 0.36175E+03
rms(prec ) = 0.36489E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
0.8459 0.8037 0.8037 0.2131 0.2131 0.1982 0.1982 0.1610 0.1610 0.1395
0.1395 0.0514 0.0604 0.0058 0.0058 0.0058 0.0411 0.0346 0.0355 0.0238
0.0173 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102911.80660434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5646.46440990
PAW double counting = 410803.92656860 -409707.42203892
entropy T*S EENTRO = 0.00461074
eigenvalues EBANDS = -29657.69030388
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4907.49348110 eV
energy without entropy = -4907.49809183 energy(sigma->0) = -4907.49501801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.3386: real time 0.3385
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 30.8226: real time 30.8641
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5194: real time 0.5256
MIXING: cpu time 0.0311: real time 0.0311
--------------------------------------------
LOOP: cpu time 31.7598: real time 31.8075
eigenvalue-minimisations : 8528
total energy-change (2. order) : 0.2303770E+02 (-0.1251291E+00)
number of electron 1376.0000254 magnetization
augmentation part 491.7443604 magnetization
Broyden mixing:
rms(total) = 0.36361E+03 rms(broyden)= 0.36361E+03
rms(prec ) = 0.36674E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
0.8466 0.8041 0.8041 0.2134 0.2134 0.1981 0.1981 0.1616 0.1616 0.1395
0.1395 0.0514 0.0604 0.0426 0.0426 0.0058 0.0058 0.0058 0.0368 0.0368
0.0238 0.0173 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102979.48222419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5646.13576904
PAW double counting = 415311.58396779 -414216.79593039
entropy T*S EENTRO = 0.01692868
eigenvalues EBANDS = -29564.94416872
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4884.45578098 eV
energy without entropy = -4884.47270966 energy(sigma->0) = -4884.46142387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.3418: real time 0.3418
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 28.7094: real time 28.7557
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5177: real time 0.5238
MIXING: cpu time 0.0326: real time 0.0326
--------------------------------------------
LOOP: cpu time 29.6502: real time 29.7026
eigenvalue-minimisations : 7728
total energy-change (2. order) : 0.2161973E+02 (-0.3608781E-01)
number of electron 1376.0000255 magnetization
augmentation part 491.1942279 magnetization
Broyden mixing:
rms(total) = 0.36852E+03 rms(broyden)= 0.36852E+03
rms(prec ) = 0.37161E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2014
0.8648 0.8648 0.8258 0.2323 0.2323 0.2099 0.2099 0.2051 0.2051 0.1711
0.1711 0.1372 0.1372 0.0514 0.1167 0.0604 0.0058 0.0058 0.0058 0.0416
0.0161 0.0173 0.0238 0.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103013.70905167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5645.84252144
PAW double counting = 421682.85005991 -420589.73692158
entropy T*S EENTRO = 0.03660570
eigenvalues EBANDS = -29507.14914231
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4862.83605169 eV
energy without entropy = -4862.87265739 energy(sigma->0) = -4862.84825359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.3384: real time 0.3382
SETDIJ: cpu time 0.0456: real time 0.0456
EDDAV: cpu time 28.0657: real time 28.1065
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5206: real time 0.5266
MIXING: cpu time 0.0336: real time 0.0336
--------------------------------------------
LOOP: cpu time 29.0063: real time 29.0529
eigenvalue-minimisations : 7512
total energy-change (2. order) :-0.7444770E+02 (-0.7216994E+00)
number of electron 1376.0000256 magnetization
augmentation part 488.7474223 magnetization
Broyden mixing:
rms(total) = 0.38834E+03 rms(broyden)= 0.38834E+03
rms(prec ) = 0.39136E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2455
1.3447 1.3447 0.7394 0.2343 0.2343 0.3091 0.3091 0.2001 0.2001 0.2168
0.2168 0.1664 0.1384 0.1384 0.0514 0.0948 0.0604 0.0058 0.0058 0.0058
0.0416 0.0238 0.0173 0.0161 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102985.15769151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5644.12615570
PAW double counting = 453224.84452415 -452137.55913906
entropy T*S EENTRO = 0.01508637
eigenvalues EBANDS = -29602.58256072
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4937.28374825 eV
energy without entropy = -4937.29883462 energy(sigma->0) = -4937.28877704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.3385: real time 0.3384
SETDIJ: cpu time 0.0455: real time 0.0455
EDDAV: cpu time 28.2959: real time 28.3396
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5189: real time 0.5271
MIXING: cpu time 0.0357: real time 0.0356
--------------------------------------------
LOOP: cpu time 29.2368: real time 29.2887
eigenvalue-minimisations : 7584
total energy-change (2. order) : 0.4695337E+03 (-0.4636323E+02)
number of electron 1376.0000272 magnetization
augmentation part 495.6359492 magnetization
Broyden mixing:
rms(total) = 0.34181E+03 rms(broyden)= 0.34181E+03
rms(prec ) = 0.34488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.3859 1.3859 0.7010 0.3148 0.3148 0.2343 0.2343 0.2041 0.2041 0.2176
0.2176 0.1646 0.1382 0.1382 0.0514 0.0884 0.0604 0.0058 0.0058 0.0058
0.0649 0.0416 0.0238 0.0173 0.0161 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102868.89182055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5639.66154614
PAW double counting = 963199.24657570 -962146.92988913
entropy T*S EENTRO = -0.07302561
eigenvalues EBANDS = -29209.79333993
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4467.75007656 eV
energy without entropy = -4467.67705096 energy(sigma->0) = -4467.72573469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.3406: real time 0.3406
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 26.9191: real time 26.9581
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5183: real time 0.5259
MIXING: cpu time 0.0363: real time 0.0364
--------------------------------------------
LOOP: cpu time 27.8629: real time 27.9095
eigenvalue-minimisations : 7064
total energy-change (2. order) : 0.3687005E+03 (-0.5127966E+02)
number of electron 1376.0000277 magnetization
augmentation part 497.3815183 magnetization
Broyden mixing:
rms(total) = 0.32533E+03 rms(broyden)= 0.32533E+03
rms(prec ) = 0.32847E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2322
1.3901 1.3901 0.6948 0.3145 0.3145 0.2343 0.2343 0.2174 0.2174 0.2045
0.2045 0.1644 0.1382 0.1382 0.0514 0.0869 0.0604 0.0684 0.0416 0.0058
0.0058 0.0058 0.0238 0.0173 0.0161 0.0051 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102883.13353135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5638.15275651
PAW double counting = 1017484.63335569 -1016436.56146817
entropy T*S EENTRO = -0.06920015
eigenvalues EBANDS = -28821.10134342
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4099.04955408 eV
energy without entropy = -4098.98035393 energy(sigma->0) = -4099.02648736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3397: real time 0.3396
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 28.7145: real time 28.7583
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.5225: real time 0.5291
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 29.6635: real time 29.7138
eigenvalue-minimisations : 7720
total energy-change (2. order) :-0.1853168E+01 (-0.3373583E+01)
number of electron 1376.0000274 magnetization
augmentation part 495.8928578 magnetization
Broyden mixing:
rms(total) = 0.34215E+03 rms(broyden)= 0.34215E+03
rms(prec ) = 0.34515E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
1.3929 1.3929 0.6935 0.3154 0.3154 0.2344 0.2344 0.2043 0.2043 0.2176
0.2176 0.1642 0.1382 0.1382 0.0514 0.0604 0.0810 0.0810 0.0416 0.0058
0.0058 0.0058 0.0238 0.0173 0.0161 0.0033 0.0048 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102880.78248864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5638.02952251
PAW double counting = 1023107.98680624 -1022060.39024354
entropy T*S EENTRO = -0.07903526
eigenvalues EBANDS = -28824.69716033
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4100.90272220 eV
energy without entropy = -4100.82368694 energy(sigma->0) = -4100.87637712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.3415: real time 0.3415
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 28.4818: real time 28.5246
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5194: real time 0.5259
MIXING: cpu time 0.0405: real time 0.0405
--------------------------------------------
LOOP: cpu time 29.4318: real time 29.4810
eigenvalue-minimisations : 7648
total energy-change (2. order) : 0.3039204E+02 (-0.2106895E+00)
number of electron 1376.0000272 magnetization
augmentation part 496.8655613 magnetization
Broyden mixing:
rms(total) = 0.33291E+03 rms(broyden)= 0.33291E+03
rms(prec ) = 0.33598E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2190
1.3884 1.3884 0.7038 0.3221 0.3221 0.2341 0.2341 0.2194 0.2194 0.2017
0.2017 0.1626 0.1381 0.1381 0.0514 0.0996 0.0996 0.0604 0.0416 0.0058
0.0058 0.0058 0.0146 0.0238 0.0173 0.0161 0.0091 0.0041 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102873.66472677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.90383932
PAW double counting = 1033508.28151782 -1032461.20634125
entropy T*S EENTRO = -0.02978398
eigenvalues EBANDS = -28800.82506748
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4070.51068553 eV
energy without entropy = -4070.48090155 energy(sigma->0) = -4070.50075754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.3390: real time 0.3390
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 29.8297: real time 29.8707
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5229: real time 0.5285
MIXING: cpu time 0.0422: real time 0.0422
--------------------------------------------
LOOP: cpu time 30.7821: real time 30.8286
eigenvalue-minimisations : 8136
total energy-change (2. order) : 0.3842966E+02 (-0.4250817E-01)
number of electron 1376.0000270 magnetization
augmentation part 497.1218436 magnetization
Broyden mixing:
rms(total) = 0.33046E+03 rms(broyden)= 0.33046E+03
rms(prec ) = 0.33352E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
1.3897 1.3897 0.7008 0.3202 0.3202 0.2345 0.2345 0.2082 0.2082 0.2175
0.2175 0.1639 0.1378 0.1378 0.0514 0.0994 0.0994 0.0926 0.0604 0.0416
0.0058 0.0058 0.0058 0.0473 0.0238 0.0173 0.0161 0.0067 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102886.84497408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.80678214
PAW double counting = 1030616.28509806 -1029569.42074624
entropy T*S EENTRO = -0.00850869
eigenvalues EBANDS = -28748.92854957
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4032.08102157 eV
energy without entropy = -4032.07251288 energy(sigma->0) = -4032.07818534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.3423: real time 0.3423
SETDIJ: cpu time 0.0461: real time 0.0460
EDDAV: cpu time 28.1239: real time 28.1676
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5203: real time 0.5270
MIXING: cpu time 0.0441: real time 0.0441
--------------------------------------------
LOOP: cpu time 29.0791: real time 29.1294
eigenvalue-minimisations : 7496
total energy-change (2. order) : 0.6417154E+02 (-0.4672790E-01)
number of electron 1376.0000268 magnetization
augmentation part 496.7579458 magnetization
Broyden mixing:
rms(total) = 0.32990E+03 rms(broyden)= 0.32990E+03
rms(prec ) = 0.33296E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2176
1.3863 1.3863 0.7005 0.3108 0.3108 0.2347 0.2347 0.2460 0.2460 0.2210
0.2210 0.1600 0.1387 0.1387 0.1455 0.1455 0.1283 0.0514 0.1022 0.0604
0.0416 0.0058 0.0058 0.0058 0.0067 0.0161 0.0173 0.0238 0.0272 0.0229
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102986.99981714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.63755118
PAW double counting = 1054816.39808287 -1053769.88674477
entropy T*S EENTRO = -0.03055453
eigenvalues EBANDS = -28584.05787389
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3967.90947946 eV
energy without entropy = -3967.87892493 energy(sigma->0) = -3967.89929462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.3387: real time 0.3388
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 28.2085: real time 28.2571
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.5224: real time 0.5280
MIXING: cpu time 0.0457: real time 0.0457
--------------------------------------------
LOOP: cpu time 29.1644: real time 29.2186
eigenvalue-minimisations : 7520
total energy-change (2. order) : 0.1704865E+02 (-0.6381069E-01)
number of electron 1376.0000269 magnetization
augmentation part 496.7012138 magnetization
Broyden mixing:
rms(total) = 0.33071E+03 rms(broyden)= 0.33071E+03
rms(prec ) = 0.33377E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2289
1.3723 1.3723 0.7094 0.3803 0.3803 0.3264 0.3264 0.2342 0.2342 0.1780
0.1780 0.2105 0.2105 0.1896 0.1896 0.1685 0.1385 0.1385 0.0514 0.0985
0.0604 0.0416 0.0058 0.0058 0.0058 0.0067 0.0161 0.0173 0.0238 0.0284
0.0040 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102991.83630731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.53518235
PAW double counting = 1056250.60670184 -1055204.08117800
entropy T*S EENTRO = -0.00887462
eigenvalues EBANDS = -28562.10622608
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3950.86082501 eV
energy without entropy = -3950.85195039 energy(sigma->0) = -3950.85786680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.3402: real time 0.3401
SETDIJ: cpu time 0.0457: real time 0.0457
EDDAV: cpu time 28.7276: real time 28.7752
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5212: real time 0.5275
MIXING: cpu time 0.0500: real time 0.0500
--------------------------------------------
LOOP: cpu time 29.6877: real time 29.7413
eigenvalue-minimisations : 7720
total energy-change (2. order) : 0.1454873E+01 ( 0.3651597E-02)
number of electron 1376.0000269 magnetization
augmentation part 496.7231359 magnetization
Broyden mixing:
rms(total) = 0.32977E+03 rms(broyden)= 0.32977E+03
rms(prec ) = 0.33284E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2242
1.3709 1.3709 0.7101 0.3994 0.3994 0.3284 0.3284 0.2341 0.2341 0.1785
0.1785 0.2060 0.2060 0.1948 0.1948 0.1683 0.1385 0.1385 0.0514 0.0984
0.0604 0.0416 0.0058 0.0058 0.0058 0.0067 0.0325 0.0161 0.0173 0.0281
0.0238 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102993.82843042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.52777036
PAW double counting = 1056524.06613746 -1055477.54577466
entropy T*S EENTRO = -0.03415411
eigenvalues EBANDS = -28558.62137717
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3949.40595173 eV
energy without entropy = -3949.37179762 energy(sigma->0) = -3949.39456703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.3394: real time 0.3393
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 28.1974: real time 28.2424
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5201: real time 0.5268
MIXING: cpu time 0.0496: real time 0.0496
--------------------------------------------
LOOP: cpu time 29.1551: real time 29.2067
eigenvalue-minimisations : 7512
total energy-change (2. order) : 0.1952563E+02 (-0.4771968E+00)
number of electron 1376.0000272 magnetization
augmentation part 497.7603564 magnetization
Broyden mixing:
rms(total) = 0.31422E+03 rms(broyden)= 0.31422E+03
rms(prec ) = 0.31742E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2257
1.3680 1.3680 0.7131 0.4030 0.4030 0.3311 0.3311 0.2341 0.2341 0.2105
0.2105 0.2006 0.2006 0.1770 0.1770 0.1677 0.1680 0.1385 0.1385 0.0514
0.1114 0.0993 0.0604 0.0416 0.0058 0.0058 0.0058 0.0067 0.0284 0.0238
0.0173 0.0161 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1103030.76578458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.38814975
PAW double counting = 1061724.97889541 -1060678.98195842
entropy T*S EENTRO = -0.06762994
eigenvalues EBANDS = -28501.46187486
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3929.88032583 eV
energy without entropy = -3929.81269589 energy(sigma->0) = -3929.85778252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.3400: real time 0.3401
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 27.7787: real time 27.8256
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5222: real time 0.5283
MIXING: cpu time 0.0520: real time 0.0520
--------------------------------------------
LOOP: cpu time 28.7417: real time 28.7948
eigenvalue-minimisations : 7368
total energy-change (2. order) :-0.2485850E+02 (-0.1149764E+00)
number of electron 1376.0000272 magnetization
augmentation part 498.2715773 magnetization
Broyden mixing:
rms(total) = 0.31340E+03 rms(broyden)= 0.31340E+03
rms(prec ) = 0.31659E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2431
1.3683 1.3683 0.7114 0.5031 0.5031 0.4052 0.3444 0.3444 0.2338 0.2338
0.2448 0.2448 0.2250 0.2250 0.1769 0.1769 0.1809 0.1809 0.1722 0.1385
0.1385 0.0514 0.0987 0.0604 0.0416 0.0058 0.0058 0.0058 0.0067 0.0284
0.0161 0.0173 0.0238 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102921.12328667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.87686860
PAW double counting = 1045833.78509453 -1044787.72946518
entropy T*S EENTRO = -0.00676257
eigenvalues EBANDS = -28636.57115155
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3954.73882604 eV
energy without entropy = -3954.73206346 energy(sigma->0) = -3954.73657184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.3406: real time 0.3407
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 28.2322: real time 28.2732
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5193: real time 0.5261
MIXING: cpu time 0.0537: real time 0.0538
--------------------------------------------
LOOP: cpu time 29.1943: real time 29.2424
eigenvalue-minimisations : 7536
total energy-change (2. order) : 0.1483990E+03 (-0.4366723E+00)
number of electron 1376.0000275 magnetization
augmentation part 498.7197070 magnetization
Broyden mixing:
rms(total) = 0.31336E+03 rms(broyden)= 0.31336E+03
rms(prec ) = 0.31651E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2705
1.3624 1.3624 0.7340 0.7340 0.6657 0.7164 0.4111 0.4111 0.2338 0.2338
0.2994 0.2994 0.2453 0.2453 0.1765 0.1765 0.2056 0.2056 0.1773 0.1773
0.1385 0.1385 0.0514 0.0988 0.0604 0.0416 0.0058 0.0058 0.0058 0.0067
0.0284 0.0238 0.0173 0.0161 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102871.00828703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.09840956
PAW double counting = 1041557.73319757 -1040511.31766421
entropy T*S EENTRO = 0.05219338
eigenvalues EBANDS = -28537.92756702
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3806.33984094 eV
energy without entropy = -3806.39203432 energy(sigma->0) = -3806.35723873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.3395: real time 0.3394
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 28.5050: real time 28.5494
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5217: real time 0.5290
MIXING: cpu time 0.0565: real time 0.0565
--------------------------------------------
LOOP: cpu time 29.4714: real time 29.5229
eigenvalue-minimisations : 7640
total energy-change (2. order) :-0.1811275E+02 (-0.4137150E-01)
number of electron 1376.0000275 magnetization
augmentation part 498.7248971 magnetization
Broyden mixing:
rms(total) = 0.31336E+03 rms(broyden)= 0.31336E+03
rms(prec ) = 0.31652E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2634
1.3621 1.3621 0.7286 0.7286 0.6591 0.7165 0.4109 0.4109 0.2338 0.2338
0.2987 0.2987 0.2459 0.2459 0.1765 0.1765 0.2057 0.2057 0.1778 0.1778
0.1385 0.1385 0.0514 0.0988 0.0604 0.0416 0.0247 0.0058 0.0058 0.0058
0.0067 0.0284 0.0238 0.0173 0.0161 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102870.66860663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.18797001
PAW double counting = 1041818.32381716 -1040771.99738417
entropy T*S EENTRO = 0.04783116
eigenvalues EBANDS = -28556.37609485
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3824.45259052 eV
energy without entropy = -3824.50042168 energy(sigma->0) = -3824.46853424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.3407: real time 0.3406
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 27.7845: real time 27.8318
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5207: real time 0.5268
MIXING: cpu time 0.0594: real time 0.0594
--------------------------------------------
LOOP: cpu time 28.7540: real time 28.8073
eigenvalue-minimisations : 7376
total energy-change (2. order) :-0.8367696E+02 (-0.3974841E+00)
number of electron 1376.0000277 magnetization
augmentation part 498.0364008 magnetization
Broyden mixing:
rms(total) = 0.31559E+03 rms(broyden)= 0.31559E+03
rms(prec ) = 0.31870E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2887
1.3587 1.3587 0.8502 0.8502 0.7819 0.7304 0.4711 0.4711 0.3818 0.3818
0.2338 0.2338 0.2787 0.2787 0.2562 0.2562 0.1765 0.1765 0.2033 0.2033
0.1860 0.1860 0.1385 0.1385 0.0514 0.0988 0.0604 0.0416 0.0058 0.0058
0.0058 0.0067 0.0284 0.0238 0.0161 0.0173 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102777.63256927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.95941379
PAW double counting = 1036983.16245075 -1035936.82388004
entropy T*S EENTRO = -0.03165899
eigenvalues EBANDS = -28733.79318199
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3908.12954896 eV
energy without entropy = -3908.09788996 energy(sigma->0) = -3908.11899596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.3408: real time 0.3407
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 28.1694: real time 28.2080
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5222: real time 0.5276
MIXING: cpu time 0.0616: real time 0.0616
--------------------------------------------
LOOP: cpu time 29.1424: real time 29.1864
eigenvalue-minimisations : 7532
total energy-change (2. order) :-0.1040163E+03 (-0.2126205E+00)
number of electron 1376.0000275 magnetization
augmentation part 498.2948777 magnetization
Broyden mixing:
rms(total) = 0.31534E+03 rms(broyden)= 0.31534E+03
rms(prec ) = 0.31849E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3342
1.3455 1.3455 1.2974 1.2974 0.9368 0.8084 0.6999 0.6999 0.4420 0.4420
0.2338 0.2338 0.3150 0.3150 0.2722 0.2722 0.2492 0.2492 0.1765 0.1765
0.1888 0.1888 0.1823 0.1385 0.1385 0.0514 0.0988 0.0604 0.0416 0.0058
0.0058 0.0058 0.0067 0.0284 0.0238 0.0161 0.0173 0.0229 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102696.05126877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5637.93939918
PAW double counting = 1027941.54773805 -1026895.90925247
entropy T*S EENTRO = -0.05323302
eigenvalues EBANDS = -28918.64911515
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4012.14585538 eV
energy without entropy = -4012.09262236 energy(sigma->0) = -4012.12811104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.3414: real time 0.3413
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 28.0103: real time 28.0559
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.5224: real time 0.5280
MIXING: cpu time 0.0652: real time 0.0652
--------------------------------------------
LOOP: cpu time 28.9876: real time 29.0387
eigenvalue-minimisations : 7480
total energy-change (2. order) :-0.1369986E+03 (-0.4865294E+00)
number of electron 1376.0000279 magnetization
augmentation part 496.8380154 magnetization
Broyden mixing:
rms(total) = 0.33160E+03 rms(broyden)= 0.33160E+03
rms(prec ) = 0.33460E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3259
1.3449 1.3449 1.2987 1.2987 0.9368 0.8070 0.6998 0.6998 0.4421 0.4421
0.2338 0.2338 0.3149 0.3149 0.2722 0.2722 0.2492 0.2492 0.1765 0.1765
0.1888 0.1888 0.1823 0.1385 0.1385 0.0514 0.0988 0.0604 0.0416 0.0058
0.0058 0.0058 0.0284 0.0238 0.0173 0.0161 0.0229 0.0067 0.0040 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102563.52617643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5638.61247996
PAW double counting = 993271.69809929 -992226.75747961
entropy T*S EENTRO = -0.02451888
eigenvalues EBANDS = -29188.17670479
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4149.14442365 eV
energy without entropy = -4149.11990477 energy(sigma->0) = -4149.13625069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.3426: real time 0.3425
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 27.7048: real time 27.7453
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5207: real time 0.5268
MIXING: cpu time 0.0677: real time 0.0677
--------------------------------------------
LOOP: cpu time 28.6840: real time 28.7306
eigenvalue-minimisations : 7368
total energy-change (2. order) : 0.2573222E+02 (-0.5801843E+00)
number of electron 1376.0000278 magnetization
augmentation part 497.9000096 magnetization
Broyden mixing:
rms(total) = 0.31703E+03 rms(broyden)= 0.31703E+03
rms(prec ) = 0.32015E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3448
1.6126 1.6126 1.3016 1.3016 0.9733 0.7800 0.7800 0.7936 0.4704 0.4704
0.2338 0.2338 0.3468 0.3468 0.1765 0.1765 0.2691 0.2691 0.2634 0.2634
0.1385 0.1385 0.2323 0.1895 0.1895 0.1829 0.0514 0.0988 0.0604 0.0416
0.0058 0.0058 0.0058 0.0067 0.0284 0.0238 0.0173 0.0161 0.0229 0.0027
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102558.37161024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5638.63730668
PAW double counting = 994538.09809038 -993493.14856483
entropy T*S EENTRO = -0.04660381
eigenvalues EBANDS = -29167.61070144
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4123.41220645 eV
energy without entropy = -4123.36560263 energy(sigma->0) = -4123.39667184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.3406: real time 0.3405
SETDIJ: cpu time 0.0457: real time 0.0457
EDDAV: cpu time 27.7636: real time 27.8114
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5232: real time 0.5291
MIXING: cpu time 0.0711: real time 0.0711
--------------------------------------------
LOOP: cpu time 28.7470: real time 28.8006
eigenvalue-minimisations : 7400
total energy-change (2. order) :-0.2370481E+03 (-0.4014865E+00)
number of electron 1376.0000276 magnetization
augmentation part 497.8020058 magnetization
Broyden mixing:
rms(total) = 0.32138E+03 rms(broyden)= 0.32138E+03
rms(prec ) = 0.32446E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
2.0373 2.0373 1.3286 1.3286 1.0000 0.9516 0.9516 0.7400 0.5423 0.5423
0.3963 0.3963 0.2338 0.2338 0.3020 0.3020 0.2730 0.2730 0.2895 0.1765
0.1765 0.2528 0.1385 0.1385 0.1892 0.1892 0.1827 0.0514 0.0988 0.0604
0.0416 0.0058 0.0058 0.0058 0.0067 0.0284 0.0238 0.0161 0.0173 0.0229
0.0027 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102304.32805483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5639.26424797
PAW double counting = 1003032.80555264 -1001990.73003140
entropy T*S EENTRO = -0.05305159
eigenvalues EBANDS = -29656.44886101
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4360.46032141 eV
energy without entropy = -4360.40726982 energy(sigma->0) = -4360.44263755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.3418: real time 0.3418
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 27.9079: real time 27.9488
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5187: real time 0.5250
MIXING: cpu time 0.0739: real time 0.0740
--------------------------------------------
LOOP: cpu time 28.8911: real time 28.9382
eigenvalue-minimisations : 7456
total energy-change (2. order) :-0.4422697E+02 (-0.8561671E-01)
number of electron 1376.0000277 magnetization
augmentation part 497.5806966 magnetization
Broyden mixing:
rms(total) = 0.32410E+03 rms(broyden)= 0.32410E+03
rms(prec ) = 0.32717E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3722
1.9916 1.9916 1.3251 1.3251 0.9976 0.9425 0.9425 0.7438 0.5424 0.5424
0.3956 0.3956 0.2338 0.2338 0.3006 0.3006 0.3020 0.2728 0.2728 0.2507
0.1765 0.1765 0.1892 0.1892 0.1827 0.1385 0.1385 0.1210 0.0514 0.0988
0.0604 0.0416 0.0058 0.0058 0.0058 0.0284 0.0238 0.0229 0.0173 0.0161
0.0067 0.0040 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102279.65251415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5639.28202907
PAW double counting = 1010097.65510666 -1009056.59333892
entropy T*S EENTRO = -0.03427696
eigenvalues EBANDS = -29724.37416948
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4404.68728697 eV
energy without entropy = -4404.65301001 energy(sigma->0) = -4404.67586132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.3384: real time 0.3384
SETDIJ: cpu time 0.0457: real time 0.0457
EDDAV: cpu time 27.5078: real time 27.5522
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5208: real time 0.5278
MIXING: cpu time 0.0778: real time 0.0778
--------------------------------------------
LOOP: cpu time 28.4930: real time 28.5442
eigenvalue-minimisations : 7272
total energy-change (2. order) :-0.2809512E+03 (-0.1530386E+01)
number of electron 1376.0000270 magnetization
augmentation part 497.2634640 magnetization
Broyden mixing:
rms(total) = 0.32944E+03 rms(broyden)= 0.32944E+03
rms(prec ) = 0.33245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3767
1.9253 1.9253 1.3275 1.3275 0.9847 0.9518 0.9518 0.7398 0.5775 0.5500
0.5500 0.4007 0.4007 0.2338 0.2338 0.3094 0.3094 0.2729 0.2729 0.1765
0.1765 0.2669 0.2669 0.1385 0.1385 0.2125 0.1893 0.1893 0.1827 0.0514
0.0988 0.0604 0.0416 0.0058 0.0058 0.0058 0.0284 0.0238 0.0229 0.0173
0.0161 0.0067 0.0040 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102069.55813234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5639.56719447
PAW double counting = 1095252.11457308 -1094219.67709712
entropy T*S EENTRO = 0.03479450
eigenvalues EBANDS = -30207.14969702
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4685.63848762 eV
energy without entropy = -4685.67328212 energy(sigma->0) = -4685.65008579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.3413: real time 0.3412
SETDIJ: cpu time 0.0458: real time 0.0459
EDDAV: cpu time 27.4215: real time 27.4658
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5215: real time 0.5279
MIXING: cpu time 0.0719: real time 0.0719
--------------------------------------------
LOOP: cpu time 28.4045: real time 28.4553
eigenvalue-minimisations : 7272
total energy-change (2. order) : 0.3090933E+03 (-0.1690983E+01)
number of electron 1376.0000279 magnetization
augmentation part 497.9191227 magnetization
Broyden mixing:
rms(total) = 0.33022E+03 rms(broyden)= 0.33022E+03
rms(prec ) = 0.33313E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
2.3215 2.3215 1.1153 1.1153 0.9758 0.9758 0.6355 0.7827 0.7827 0.5307
0.5307 0.4595 0.4595 0.4589 0.4589 0.2469 0.2469 0.3867 0.2749 0.2749
0.2198 0.2198 0.1975 0.1391 0.1391 0.0932 0.0932 0.0453 0.0453 0.0257
0.0234 0.0173 0.0161 0.0087 0.0065 0.0065 0.0058 0.0037 0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1102021.17113204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5636.94949770
PAW double counting = 1133190.53315713 -1132161.67574374
entropy T*S EENTRO = 0.02116779
eigenvalues EBANDS = -29940.23198043
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4376.54515678 eV
energy without entropy = -4376.56632457 energy(sigma->0) = -4376.55221271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.3157: real time 0.3156
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 41.5530: real time 41.5917
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.4627: real time 0.4686
MIXING: cpu time 0.0685: real time 0.0685
--------------------------------------------
LOOP: cpu time 42.4481: real time 42.4925
eigenvalue-minimisations : 12368
total energy-change (2. order) :-0.6065589E+05 (-0.7632136E+05)
number of electron 1376.0000020 magnetization
augmentation part 367.6001722 magnetization
Broyden mixing:
rms(total) = 0.62195E+03 rms(broyden)= 0.62195E+03
rms(prec ) = 0.63396E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4131
2.3290 2.3290 1.1520 1.1520 0.9096 0.9096 0.6963 0.7987 0.7987 0.5662
0.5662 0.4387 0.4387 0.4580 0.4580 0.2418 0.2418 0.3936 0.2738 0.2738
0.2169 0.2169 0.2048 0.2048 0.1373 0.1373 0.0901 0.0901 0.0473 0.0473
0.0084 0.0075 0.0075 0.0053 0.0019 0.0019 0.0036 0.0257 0.0233 0.0161
0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1130420.30520364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5878.33536836
PAW double counting = 48009607.47962625-48007692.84289727
entropy T*S EENTRO = 0.01049218
eigenvalues EBANDS = -63324.14314945
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65032.43588675 eV
energy without entropy = -65032.44637893 energy(sigma->0) = -65032.43938414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.3259: real time 0.3259
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 36.7831: real time 36.8229
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.4780: real time 0.4848
MIXING: cpu time 0.0710: real time 0.0711
--------------------------------------------
LOOP: cpu time 37.7064: real time 37.7530
eigenvalue-minimisations : 10648
total energy-change (2. order) : 0.5510254E+05 (-0.1483589E+05)
number of electron 1376.0000136 magnetization
augmentation part 498.6674414 magnetization
Broyden mixing:
rms(total) = 0.44642E+03 rms(broyden)= 0.44642E+03
rms(prec ) = 0.44823E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4113
2.3422 2.3422 1.1555 1.1555 0.9163 0.9163 0.7103 0.7986 0.7986 0.5782
0.5782 0.4289 0.4289 0.4585 0.4585 0.2424 0.2424 0.3923 0.2458 0.2458
0.2726 0.2726 0.2257 0.2257 0.1365 0.1365 0.1961 0.0793 0.0793 0.0485
0.0485 0.0084 0.0072 0.0072 0.0056 0.0019 0.0019 0.0037 0.0257 0.0234
0.0161 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1106435.87600940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5702.17197718
PAW double counting = 20163677.42782699-20162294.32316324
entropy T*S EENTRO = 0.02425956
eigenvalues EBANDS = -31498.35049358
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9929.89572568 eV
energy without entropy = -9929.91998524 energy(sigma->0) = -9929.90381220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.3246: real time 0.3246
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 32.1051: real time 32.1514
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5130: real time 0.5193
MIXING: cpu time 0.0755: real time 0.0755
--------------------------------------------
LOOP: cpu time 33.0673: real time 33.1198
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.1928235E+04 (-0.2667649E+04)
number of electron 1376.0000217 magnetization
augmentation part 457.4159849 magnetization
Broyden mixing:
rms(total) = 0.43255E+03 rms(broyden)= 0.43255E+03
rms(prec ) = 0.43426E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4088
2.3454 2.3454 1.1570 1.1570 0.9009 0.9009 0.7115 0.7984 0.7984 0.5769
0.5769 0.4361 0.4361 0.4586 0.4586 0.2433 0.2433 0.3934 0.2659 0.2659
0.2803 0.2803 0.2454 0.2277 0.2277 0.1974 0.1351 0.1351 0.0813 0.0813
0.0490 0.0490 0.0089 0.0070 0.0070 0.0053 0.0257 0.0234 0.0017 0.0017
0.0039 0.0162 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1110278.30513864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5735.70801147
PAW double counting = 15340355.64433548-15338972.01191848
entropy T*S EENTRO = 0.00787050
eigenvalues EBANDS = -25761.73393809
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8001.66090095 eV
energy without entropy = -8001.66877145 energy(sigma->0) = -8001.66352445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.3242: real time 0.3241
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 43.5106: real time 43.5556
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4587: real time 0.4660
MIXING: cpu time 0.0792: real time 0.0791
--------------------------------------------
LOOP: cpu time 44.4212: real time 44.4735
eigenvalue-minimisations : 13136
total energy-change (2. order) :-0.8360666E+06 (-0.8048332E+06)
number of electron 1376.0000215 magnetization
augmentation part 446.5830616 magnetization
Broyden mixing:
rms(total) = 0.46466E+03 rms(broyden)= 0.46466E+03
rms(prec ) = 0.46570E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4119
2.3547 2.3547 1.1655 1.1655 0.8968 0.8968 0.7315 0.7908 0.7908 0.5853
0.5853 0.4166 0.4166 0.4641 0.4641 0.4560 0.4560 0.2436 0.2436 0.3877
0.2854 0.2854 0.2554 0.2262 0.2262 0.1361 0.1361 0.1976 0.1224 0.0871
0.0871 0.0478 0.0478 0.0085 0.0074 0.0074 0.0054 0.0019 0.0019 0.0036
0.0257 0.0234 0.0161 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1107956.73229451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5718.21164062
PAW double counting = 15989530.25919302-15988162.36503845
entropy T*S EENTRO = -0.00977922
eigenvalues EBANDS = -864116.65448072
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844068.26088244 eV
energy without entropy = -844068.25110322 energy(sigma->0) = -844068.25762270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.3268: real time 0.3269
SETDIJ: cpu time 0.0465: real time 0.0465
EDDAV: cpu time 40.9861: real time 41.0315
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.4669: real time 0.4733
MIXING: cpu time 0.0722: real time 0.0722
--------------------------------------------
LOOP: cpu time 41.9008: real time 41.9526
eigenvalue-minimisations : 12200
total energy-change (2. order) : 0.6814446E+06 (-0.1340407E+06)
number of electron 1376.0026289 magnetization
augmentation part 470.7803688 magnetization
Broyden mixing:
rms(total) = 0.96801E+03 rms(broyden)= 0.96801E+03
rms(prec ) = 0.96886E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3786
2.6046 2.0585 1.3061 1.3061 0.9163 0.6411 0.5784 0.5784 0.4136 0.4136
0.4532 0.4532 0.1783 0.3736 0.3736 0.3154 0.3154 0.2563 0.2563 0.2612
0.2612 0.1391 0.1391 0.1485 0.0675 0.0675 0.0711 0.0303 0.0303 0.0321
0.0102 0.0102 0.0244 0.0046 0.0025 0.0008 0.0000 0.0156 0.0172 0.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1115892.10174396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5752.27270354
PAW double counting = 11922281.62855944-11920938.90407390
entropy T*S EENTRO = 0.01397209
eigenvalues EBANDS = -174745.55954056
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162623.62024654 eV
energy without entropy = -162623.63421862 energy(sigma->0) = -162623.62490390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.3294: real time 0.3294
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 31.5691: real time 31.6109
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.4824: real time 0.4900
MIXING: cpu time 0.0682: real time 0.0682
--------------------------------------------
LOOP: cpu time 32.4972: real time 32.5467
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.1483381E+06 (-0.6310595E+04)
number of electron 1376.0000731 magnetization
augmentation part 481.1147963 magnetization
Broyden mixing:
rms(total) = 0.95185E+03 rms(broyden)= 0.95185E+03
rms(prec ) = 0.95288E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3719
2.6072 2.0725 1.3045 1.3045 0.9238 0.6408 0.5778 0.5778 0.4441 0.4441
0.4533 0.4533 0.3921 0.1530 0.3567 0.2924 0.2924 0.2799 0.2799 0.2573
0.2573 0.1465 0.1465 0.1436 0.0746 0.0746 0.0674 0.0602 0.0301 0.0301
0.0104 0.0104 0.0246 0.0207 0.0155 0.0171 0.0066 0.0007 0.0014 0.0014
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1115130.03279250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5771.59608241
PAW double counting = 15273970.59632656-15272531.92045498
entropy T*S EENTRO = -0.00144276
eigenvalues EBANDS = -27284.83499040
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14285.56739486 eV
energy without entropy = -14285.56595210 energy(sigma->0) = -14285.56691394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.3287: real time 0.3286
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 37.5904: real time 37.6263
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5014: real time 0.5086
MIXING: cpu time 0.0716: real time 0.0715
--------------------------------------------
LOOP: cpu time 38.5408: real time 38.5838
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.3670605E+04 (-0.1048101E+04)
number of electron 1375.9998218 magnetization
augmentation part 447.5573984 magnetization
Broyden mixing:
rms(total) = 0.11457E+04 rms(broyden)= 0.11457E+04
rms(prec ) = 0.11467E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
2.5967 2.0865 1.2907 1.2907 0.9488 0.6084 0.5530 0.5530 0.4361 0.4361
0.4445 0.4445 0.2248 0.2248 0.4302 0.3493 0.3493 0.2927 0.2927 0.2777
0.2777 0.2402 0.2402 0.1557 0.1557 0.1643 0.0690 0.0549 0.0549 0.0281
0.0281 0.0286 0.0105 0.0105 0.0235 0.0174 0.0161 0.0123 0.0038 0.0023
0.0008 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1118195.65038794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5812.41609928
PAW double counting = 15762259.02188654-15760770.09657588
entropy T*S EENTRO = -0.00245887
eigenvalues EBANDS = -27980.89035032
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17956.17191039 eV
energy without entropy = -17956.16945152 energy(sigma->0) = -17956.17109076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.3308: real time 0.3308
SETDIJ: cpu time 0.0458: real time 0.0457
EDDAV: cpu time 37.2362: real time 37.2818
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4776: real time 0.4834
MIXING: cpu time 0.0748: real time 0.0748
--------------------------------------------
LOOP: cpu time 38.1679: real time 38.2192
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.1449172E+10 (-0.2389381E+09)
number of electron 1393.8054532 magnetization
augmentation part 432.3912797 magnetization
Broyden mixing:
rms(total) = 0.76741E+03 rms(broyden)= 0.76741E+03
rms(prec ) = 0.76821E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
2.5966 2.1040 1.2866 1.2866 0.9468 0.6018 0.5646 0.5646 0.4378 0.4378
0.4447 0.4447 0.2299 0.2299 0.4133 0.3216 0.3216 0.3037 0.3037 0.2407
0.2407 0.2736 0.2736 0.1570 0.1570 0.1665 0.0692 0.0539 0.0539 0.0379
0.0379 0.0275 0.0275 0.0104 0.0104 0.0237 0.0009 0.0000 0.0023 0.0039
0.0130 0.0163 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1120972.53025838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5795.79957992
PAW double counting = 12639947.55744450-12638628.01867517
entropy T*S EENTRO = 0.00384625
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.3475: real time 0.3474
SETDIJ: cpu time 0.0457: real time 0.0458
EDDAV: cpu time 37.3032: real time 37.3446
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.4683: real time 0.4746
MIXING: cpu time 0.0776: real time 0.0776
--------------------------------------------
LOOP: cpu time 38.2446: real time 38.2922
eigenvalue-minimisations : 11004
total energy-change (2. order) : 0.1434338E+10 (-0.1350558E+08)
number of electron 1394.1129377 magnetization
augmentation part 415.0113878 magnetization
Broyden mixing:
rms(total) = 0.89925E+03 rms(broyden)= 0.89924E+03
rms(prec ) = 0.90014E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
2.5929 2.1904 1.2529 1.2529 0.9585 0.5520 0.5901 0.5901 0.3168 0.3168
0.4421 0.4421 0.4292 0.4292 0.3964 0.3474 0.3474 0.3178 0.3178 0.3272
0.1882 0.1882 0.2443 0.2443 0.1738 0.1738 0.1583 0.0691 0.0442 0.0442
0.0412 0.0282 0.0282 0.0107 0.0107 0.0294 0.0238 0.0132 0.0163 0.0175
0.0040 0.0022 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1121304.76668732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5837.13615647
PAW double counting = 12780088.20257947-12778776.65275152
entropy T*S EENTRO = -0.02028098
eigenvalues EBANDS = -14858185.04878872
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14851422.11989579 eV
energy without entropy =-14851422.09961480 energy(sigma->0) =-14851422.11313546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.3462: real time 0.3461
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 35.6736: real time 35.7123
DOS: cpu time 0.0019: real time 0.0019
--------------------------------------------
LOOP: cpu time 36.0679: real time 36.1065
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.1466317E+08 (-0.2371415E+05)
number of electron 1394.1129377 magnetization
augmentation part 415.0113878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 933300.19359322
-Hartree energ DENC = -1118076.06734295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5828.85013284
PAW double counting = 13068528.70554023-13067282.69594109
entropy T*S EENTRO = -0.00592408
eigenvalues EBANDS = -198166.45819101
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188248.64184925 eV
energy without entropy = -188248.63592517 energy(sigma->0) = -188248.63987456
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7215 0.9698 0.5201
(the norm of the test charge is 1.0000)
1 -73.4502 2 -72.0429 3 -63.2934 4 -77.1568 5 -69.1369
6 -73.6467 7 -76.3308 8 -70.4768 9 -63.6672 10 -72.7307
11 -72.1062 12 -70.9840 13 -75.9023 14 -74.3379 15 -69.8550
16 -31.2447 17 -71.4166 18 -68.6753 19 -75.5497 20 -75.8672
21 -50.8123 22 -58.3220 23 -67.9690 24 -69.8021 25 -80.7333
26 -72.4607 27 -64.8685 28 -75.0438 29 -69.2908 30 -80.3511
31 -74.4306 32 -76.3062 33 -69.9132 34 -75.8381 35 -68.6349
36 -72.6030 37 -73.2839 38 -75.6226 39 -69.6018 40 -57.4755
41 -68.2944 42 -74.2528 43 -80.7261 44 -73.8372 45 -70.6403
46 34.6660 47 -69.4276 48 -71.3691 49 -76.4278 50 -74.0622
51 -58.0661 52 -57.6518 53 -68.9109 54 -55.4783 55 -78.2494
56 -71.9039 57 -40.7109 58 -71.8189 59 -68.1619 60 -72.6570
61 -83.8778 62 -75.1867 63 -59.6128 64 -34.4558 65 -65.8253
66 -75.6340 67 -76.6045 68 -74.4598 69 -63.9721 70 8.4555
71 -63.8686 72 -78.2789 73 -74.4399 74 -70.1074 75 -63.1813
76 -71.6063 77 -69.0882 78 -76.4476 79 -75.8384 80 -71.0748
81 -56.4205 82 -35.5452 83 -70.7709 84 -75.3456 85 -79.8659
86 -72.2863 87 -60.8310 88 -33.5056 89 -69.4448 90 -76.3703
91 -77.2459 92 -74.0042 93 -55.3265 94 -31.0377 95 -64.7950
96 -75.2711 97 -96.5258 98-101.8755 99-105.2216 100-116.2747
101-140.5473 102 -56.5032 103 -52.6049
E-fermi : 18.9792 XC(G=0): -8.3837 alpha+bet : -9.2732
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6028.5314 2.00000
2 -3679.7423 2.00000
3 -2491.1949 2.00000
4 -1188.4388 2.00000
5 -879.2227 2.00000
6 -560.5190 2.00000
7 -540.8714 2.00000
8 -497.2493 2.00000
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10 -461.7684 2.00000
11 -444.7551 2.00000
12 -429.4421 2.00000
13 -422.1195 2.00000
14 -401.9318 2.00000
15 -385.0969 2.00000
16 -269.6114 2.00000
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18 -221.1129 2.00000
19 -177.4062 2.00000
20 -151.6036 2.00000
21 -149.5711 2.00000
22 -117.8901 2.00000
23 -114.4588 2.00000
24 -104.9251 2.00000
25 -99.6742 2.00000
26 -93.7140 2.00000
27 -86.5342 2.00000
28 -82.3276 2.00000
29 -73.3082 2.00000
30 -70.1188 2.00000
31 -65.4534 2.00000
32 -61.3522 2.00000
33 -59.5871 2.00000
34 -56.8590 2.00000
35 -56.6945 2.00000
36 -55.4893 2.00000
37 -52.4186 2.00000
38 -50.9634 2.00000
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40 -48.9206 2.00000
41 -48.2402 2.00000
42 -47.8090 2.00000
43 -47.4319 2.00000
44 -47.1981 2.00000
45 -47.0970 2.00000
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52 -43.2369 2.00000
53 -43.0883 2.00000
54 -42.9771 2.00000
55 -42.8384 2.00000
56 -42.7524 2.00000
57 -42.2636 2.00000
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59 -41.8739 2.00000
60 -41.6832 2.00000
61 -41.4773 2.00000
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63 -41.1227 2.00000
64 -40.9665 2.00000
65 -40.9443 2.00000
66 -40.8947 2.00000
67 -40.7669 2.00000
68 -40.6957 2.00000
69 -40.6117 2.00000
70 -40.5531 2.00000
71 -40.4455 2.00000
72 -40.3895 2.00000
73 -40.3327 2.00000
74 -40.2651 2.00000
75 -40.1959 2.00000
76 -40.1344 2.00000
77 -40.0826 2.00000
78 -40.0354 2.00000
79 -39.9908 2.00000
80 -39.9344 2.00000
81 -39.8701 2.00000
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83 -39.7793 2.00000
84 -39.7233 2.00000
85 -39.6950 2.00000
86 -39.6222 2.00000
87 -39.5839 2.00000
88 -39.5684 2.00000
89 -39.5322 2.00000
90 -39.4720 2.00000
91 -39.4617 2.00000
92 -39.4236 2.00000
93 -39.3853 2.00000
94 -39.3757 2.00000
95 -39.3612 2.00000
96 -39.3348 2.00000
97 -39.3062 2.00000
98 -39.2858 2.00000
99 -39.2662 2.00000
100 -39.2491 2.00000
101 -39.2198 2.00000
102 -39.1911 2.00000
103 -39.1716 2.00000
104 -39.1633 2.00000
105 -39.1487 2.00000
106 -39.1032 2.00000
107 -39.0882 2.00000
108 -39.0533 2.00000
109 -39.0424 2.00000
110 -39.0038 2.00000
111 -38.9510 2.00000
112 -38.9273 2.00000
113 -38.8918 2.00000
114 -38.8742 2.00000
115 -38.8388 2.00000
116 -38.7995 2.00000
117 -38.7617 2.00000
118 -38.7325 2.00000
119 -38.7109 2.00000
120 -38.6191 2.00000
121 -38.6007 2.00000
122 -38.5580 2.00000
123 -38.5130 2.00000
124 -38.4890 2.00000
125 -38.4501 2.00000
126 -38.3990 2.00000
127 -38.3288 2.00000
128 -38.3033 2.00000
129 -38.2228 2.00000
130 -38.1934 2.00000
131 -38.1864 2.00000
132 -38.1563 2.00000
133 -38.1280 2.00000
134 -38.0570 2.00000
135 -38.0427 2.00000
136 -37.9988 2.00000
137 -37.9772 2.00000
138 -37.9448 2.00000
139 -37.8848 2.00000
140 -37.8795 2.00000
141 -37.8394 2.00000
142 -37.8009 2.00000
143 -37.7703 2.00000
144 -37.7584 2.00000
145 -37.7348 2.00000
146 -37.6849 2.00000
147 -37.6494 2.00000
148 -37.6300 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.4569: real time 0.4632
FORLOC: cpu time 0.2962: real time 0.2962
FORNL : cpu time 2.6611: real time 2.6635
STRESS: cpu time 8.3174: real time 8.3216
FORCOR: cpu time 0.6337: real time 0.6337
FORHAR: cpu time 0.3639: real time 0.3638
MIXING: cpu time 0.0720: real time 0.0720
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5736.06896 5736.06896 5736.06896
Ewald ************************************ -938.14730 -568.43158 -15.05667
Hartree577789.20037575738.30999************ -1727.91023 100.96553 -709.57463
E(xc) -7214.48772 -7213.11889 -7221.15187 1.24997 -0.28195 -0.29403
Local ************************************ 2065.08370 469.22955 25.79808
n-local************************************-20408.87461-13470.86280 26371.12196
augment 5585.97320 5602.03155 5738.66281 28.89095 17.71877 -18.42238
Kinetic 24776.58090 24683.18625 25320.04168 -47.18095 -134.13247 86.54054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1453656.52423721463233.03308601380781.5175926 -21026.8884738 -13585.7949498 25740.1128671
in kB 810304.3528962 815642.5374511 769682.0090915 -11720.9113529 -7573.0604870 14348.1800223
external PRESSURE = 798542.9664796 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2874.25
direct lattice vectors reciprocal lattice vectors
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-5.453220000 9.445254100 0.000000000 0.000000000 0.105873277 0.000000000
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length of vectors
10.906440000 10.906439996 27.901500000 0.105873277 0.105873277 0.035840367
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.101E+02 -.343E+02 0.498E+04 0.419E+01 -.118E+02 -.753E+04 0.172E+04 0.537E+04 0.306E+05 -.143E+02 0.527E+02 0.256E+04
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-.351E+02 0.542E+02 0.157E+04 -.118E+02 -.268E+02 -.162E+04 -.125E+03 -.405E+03 -.226E+03 0.300E+02 -.437E+02 -.279E+02
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0.211E+03 0.256E+02 -.409E+04 0.116E+03 -.692E+01 0.731E+04 -.396E+04 -.282E+04 -.583E+03 -.319E+03 -.275E+02 -.321E+04
0.151E+03 0.114E+03 0.519E+04 0.120E+02 -.586E+01 -.750E+04 -.323E+03 -.347E+04 0.923E+03 -.161E+03 -.106E+03 0.232E+04
0.161E+03 0.327E+02 0.779E+03 -.247E+02 0.325E+02 0.137E+04 0.103E+04 -.677E+02 -.493E+03 -.127E+03 -.506E+02 -.220E+04
0.624E+03 0.419E+03 0.140E+04 0.227E+01 0.225E+02 -.158E+04 -.121E+04 -.135E+04 -.402E+04 -.666E+03 -.506E+03 0.191E+03
-.739E+02 0.150E+03 0.249E+04 -.468E+01 -.276E+02 -.449E+04 -.251E+04 -.478E+03 0.313E+04 0.540E+02 -.116E+03 0.203E+04
0.421E+03 0.671E+02 -.793E+03 0.146E+03 0.723E+02 0.423E+04 -.725E+03 -.525E+03 -.563E+03 -.551E+03 -.128E+03 -.345E+04
-.287E+03 0.102E+03 -.417E+04 0.146E+03 0.961E+02 0.735E+04 -.141E+04 0.642E+02 -.920E+03 0.140E+03 -.195E+03 -.317E+04
-.185E+03 0.542E+02 0.526E+04 0.208E+02 0.169E+02 -.750E+04 -.270E+04 -.824E+04 -.174E+04 0.167E+03 -.705E+02 0.224E+04
-.116E+03 -.147E+03 0.838E+03 0.644E+02 0.771E+01 0.144E+04 0.290E+02 -.340E+03 -.687E+02 0.568E+02 0.159E+03 -.235E+04
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0.261E+03 0.833E+02 -.104E+04 0.548E+02 0.301E+02 0.435E+04 -.136E+04 0.127E+04 -.300E+04 -.308E+03 -.118E+03 -.334E+04
-.287E+03 -.423E+02 -.421E+04 0.893E+02 0.609E+02 0.730E+04 0.381E+00 0.137E+04 -.147E+04 0.197E+03 -.204E+02 -.308E+04
-.285E+02 -.120E+03 0.522E+04 -.447E+02 -.126E+02 -.752E+04 -.436E+04 0.424E+04 -.168E+05 0.744E+02 0.132E+03 0.230E+04
0.243E+02 0.370E+02 0.110E+04 0.267E+02 0.286E+02 0.140E+04 -.451E+03 -.608E+03 -.212E+04 -.583E+02 -.723E+02 -.259E+04
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0.331E+02 -.324E+03 0.220E+04 -.101E+02 0.939E+01 -.448E+04 -.109E+04 0.140E+04 0.102E+05 -.261E+02 0.323E+03 0.236E+04
0.219E+03 0.521E+03 -.849E+03 -.155E+02 0.662E+02 0.435E+04 -.263E+02 -.151E+04 0.143E+03 -.195E+03 -.570E+03 -.352E+04
0.127E+03 -.219E+03 -.430E+04 0.873E+02 0.928E+02 0.736E+04 -.672E+03 0.279E+04 -.229E+04 -.208E+03 0.141E+03 -.306E+04
0.175E+03 0.298E+02 0.509E+04 -.197E+02 -.167E+02 -.751E+04 -.324E+04 0.361E+03 0.396E+04 -.158E+03 -.141E+02 0.242E+04
0.240E+03 0.253E+03 0.105E+04 0.512E+02 -.394E+01 0.139E+04 -.143E+03 -.306E+03 -.873E+03 -.300E+03 -.277E+03 -.254E+04
0.410E+03 0.563E+03 0.149E+04 -.237E+02 -.779E+01 -.155E+04 0.712E+03 0.531E+03 -.567E+03 -.473E+03 -.621E+03 0.521E+02
0.339E+03 0.331E+03 0.243E+04 0.322E+02 0.101E+02 -.449E+04 0.410E+03 0.131E+04 0.276E+03 -.410E+03 -.393E+03 0.217E+04
0.524E+03 0.151E+03 -.833E+03 0.677E+02 -.474E+01 0.439E+04 0.278E+03 -.104E+04 0.331E+04 -.567E+03 -.140E+03 -.359E+04
-.106E+04 0.838E+03 -.261E+04 0.301E+03 -.199E+03 0.275E+04 -.603E+04 0.521E+04 -.758E+04 0.756E+03 -.561E+03 -.180E+03
-.532E+03 -.597E+03 -.248E+04 0.126E+03 0.217E+03 0.238E+04 0.442E+03 0.129E+03 -.438E+03 0.408E+03 0.380E+03 0.100E+03
0.961E+02 0.102E+03 -.196E+04 -.606E+02 -.233E+02 0.147E+04 0.223E+04 -.144E+04 0.153E+04 -.364E+02 -.821E+02 0.504E+03
-.993E+03 -.339E+02 -.160E+04 0.675E+02 0.522E+02 0.273E+04 -.761E+04 -.222E+05 0.501E+04 0.848E+03 0.136E+02 -.112E+04
0.130E+04 0.132E+03 -.242E+04 -.420E+03 -.295E+02 0.284E+04 0.219E+05 0.435E+03 -.462E+04 -.588E+03 -.538E+02 -.489E+03
-.103E+02 0.271E+03 -.425E+03 -.504E+02 -.151E+03 0.461E+03 0.435E+02 -.116E+03 0.759E+01 0.476E+02 -.123E+03 -.319E+02
-.168E+02 -.345E+03 -.343E+03 -.249E+02 0.988E+02 0.476E+03 0.478E+02 0.165E+03 0.837E+02 0.282E+02 0.189E+03 -.128E+03
-----------------------------------------------------------------------------------------------
-.183E+04 -.251E+03 0.735E+05 -.327E-12 0.146E-11 0.932E-11 -.345E+05 -.396E+05 0.740E+05 0.209E+04 0.299E+03 -.745E+05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.23752 1.86005 19.52645 -7187.190188 -936.219503 -2489.325656
1.38597 0.81568 8.94099 4926.873367 2371.679707 4812.816466
0.00335 1.57494 15.15961 -80.156927 1168.924477 -268.491170
1.40666 0.79676 13.09694 34804.346146 -5380.644584 35061.312610
0.03408 1.67221 10.91977 -2013.952106 -2649.843250 -11516.769353
1.38855 0.89260 17.63690 -1579.101947 -1093.515477 -2545.908160
-0.91752 4.06967 19.58583 312.735695 -2625.849913 -1260.945607
-0.00407 3.16021 8.90620 4599.525557 4606.486079 1997.361406
-1.36668 3.96638 15.28615 -3952.845786 2149.537945 -5229.246681
0.05045 3.17873 13.13291 -3282.885488 -191.790088 305.351953
-1.28797 3.95054 10.96793 -1610.146119 2414.824348 11125.012710
0.05829 3.36145 17.64467 -908.961952 1014.380732 -6627.136199
-2.59902 6.33698 19.40174 1607.161357 439.304369 -675.814149
-1.36597 5.57405 8.94307 7679.180921 2023.103262 2776.783258
-2.76067 6.34416 15.19856 -1196.286653 -714.725446 -2505.383994
-1.34764 5.53808 13.09809 -37.425450 -319.004115 -629.069671
-2.70024 6.32853 10.88914 3743.988352 -4691.971532 -3891.148098
-1.24511 5.44726 17.47703 -241.533198 545.041844 -1274.420888
-3.97961 8.81785 19.49392 891.993219 607.800462 -1347.758672
-2.72033 7.89017 8.92794 4376.547038 1017.957137 558.861282
-4.06010 8.63500 15.16660 54.528012 754.951591 -557.537609
-2.69826 7.91580 13.06746 210.008354 328.729273 -713.397985
-4.04925 8.67351 10.92195 5069.128299 -1694.517633 -379.579791
-2.73604 7.89223 17.62142 1865.033396 2749.467094 -1719.904536
3.13045 1.66029 17.14700 -3463.583548 -712.759974 -3345.414952
4.14238 0.81046 8.90251 -5512.430146 7615.247946 16819.233226
2.74329 1.60445 15.14334 101.693674 239.086708 -1565.909770
4.13142 0.82500 13.11806 16854.170685 -6521.269748 -10428.884355
2.79188 1.61992 10.97661 -253.233463 -1840.725103 3731.884076
4.06125 0.96856 17.70516 4489.585388 -3938.947583 1549.475013
1.47752 3.36047 18.71246 -1446.953980 1079.545697 -1296.002941
2.79028 3.17936 8.92743 540.316142 8689.732962 -9786.007150
1.41436 3.97504 15.15192 -1445.622820 2724.651808 -1170.107634
2.75002 3.18790 13.18401 -10927.687674 22057.536190 -16533.349116
1.35984 3.94760 10.98121 3581.431872 -3873.873952 3167.707056
2.77817 3.36225 17.42463 156.624677 6595.237685 -769.040058
-0.07273 6.39651 18.53651 -1811.286855 1374.358305 -716.172952
1.39224 5.56670 8.96924 -3401.332653 -13021.395855 5602.412573
0.00456 6.34769 15.09693 -1486.198756 2136.467316 -2632.905372
1.42047 5.53957 13.20931 300.367054 517.122873 -1626.726386
0.04239 6.33595 10.96309 1671.324412 -2077.603247 3085.546599
1.50714 5.63175 17.49471 557.871710 -790.843569 -2404.064442
-1.38953 8.75171 19.38678 -0.976789 -505.824878 -3457.300477
0.02466 7.94081 8.88463 -2955.584438 -2963.782635 2266.626458
-1.38077 8.72503 15.20733 -434.906451 -1262.490155 -1377.994181
0.02600 7.92997 13.07749 104.009664 157.685216 1200.046084
-1.33353 8.70347 10.98109 1573.314568 1198.719325 5531.818682
0.20770 7.95916 17.35626 614.143457 1847.194913 -3940.774469
5.47423 1.67188 19.53014 2239.078724 1554.023715 2053.938078
6.86441 0.82727 8.91805 5597.825514 -14000.944815 -14859.319002
5.45046 1.65127 15.34418 -265.848129 -59.565013 -498.085512
6.84536 0.84584 13.09489 1092.499968 3010.150081 -302.625430
5.45908 1.63843 10.89657 -3192.800156 14483.980061 8280.114587
6.79303 0.75747 17.59866 49.560056 -366.989589 -171.458238
3.92071 3.72665 19.74016 1860.268357 -445.898043 -3109.651590
5.48606 3.18804 8.90205 -3471.073786 -3858.926444 666.250890
4.07741 3.91627 15.33187 843.741017 205.459590 -951.438895
5.50994 3.14934 13.06682 -838.753430 3296.189282 -2815.160897
4.12740 3.96829 10.92903 -27102.691005 -9499.951209 27981.277645
5.40939 3.19599 17.58949 390.944835 1003.798994 -2492.020391
2.46975 6.26034 19.74963 4058.430389 -1538.044061 3719.705700
4.13160 5.57174 8.93005 -19684.785680 6144.955849 5963.438719
2.76621 6.36990 15.25066 -255.382741 -879.780300 -2184.355407
4.15222 5.53089 13.06215 309.460305 147.639983 -1209.833265
2.76201 6.33601 10.89796 -30.489888 -2424.074535 1507.554894
4.09049 5.56774 17.46997 946.695612 -818.594785 -1034.817058
1.35918 8.55205 19.46878 2473.739179 1256.413334 -3445.054924
2.76268 7.91997 8.89489 2052.190267 5762.693884 29881.585526
1.40865 8.66737 15.34375 260.108062 1226.466479 -950.499844
2.75101 7.95362 13.04291 190.449890 -37.279024 -1014.972535
1.39993 8.67186 10.92206 595.841895 -414.068020 -125.053489
2.76059 7.96134 17.48268 -617.552414 -231.869679 -2290.973859
8.22949 1.67110 19.29984 -3618.762446 -2448.628284 -1281.650466
9.55756 0.82097 8.90824 11.850068 -3087.364290 224.147674
8.20970 1.62766 15.30131 1370.950550 331.102614 -1255.983976
9.54453 0.78618 13.09250 -918.032260 -1027.754680 -4704.955011
8.23288 1.63072 10.97857 -2200.435999 -87.484246 2464.845382
9.46276 0.77331 17.33845 -377.213057 -130.057582 -1284.963817
6.82775 3.95972 19.41307 -1074.966477 451.064720 -1614.875286
8.18556 3.17371 8.91222 -2367.451233 -7855.660461 -2448.769993
6.79958 3.98112 15.35421 366.817187 64.168659 -851.330776
8.14163 3.15530 13.04677 551.788559 803.567822 -792.873787
6.84641 3.96776 10.96904 -12058.372162 -11311.508103 3801.961726
8.16747 3.19036 17.49226 -1020.300807 1646.899223 -3746.640256
5.42013 6.32316 19.50295 331.885315 1750.535625 -2166.686485
6.87492 5.54337 8.92013 -4029.774941 4627.338533 -17533.590468
5.45667 6.29348 15.25714 -125.566864 -230.519427 -2915.124294
6.84702 5.53756 13.12583 -115.793170 913.986618 -922.656376
5.50210 6.33309 10.98024 -757.533313 1788.829679 9598.422220
6.88281 5.55280 17.48804 314.584306 -1104.256082 -591.302244
4.10917 8.72364 19.45701 -333.247523 3193.866200 -2988.638048
5.48968 7.93597 8.91111 -2911.443846 744.275270 3259.733855
4.10397 8.67705 15.31849 180.649940 50.159800 -1683.875445
5.46719 7.90072 13.14188 956.818998 849.520920 -1278.289483
4.11201 8.68661 10.97387 702.982062 1646.268764 -324.742637
5.46356 7.92209 17.51534 635.790159 -646.030895 2569.982002
3.59055 3.76559 22.83467 -5699.791576 5674.893597 -8334.596378
3.44998 5.76398 23.73285 776.713264 512.954556 -1141.981500
1.90946 4.48539 25.62739 2562.605874 -1058.882670 829.809596
2.80483 4.65459 22.01369 -7358.846266 -21818.430903 4316.476026
1.41654 4.63614 22.43095 22517.490579 867.004799 -5397.203671
3.16212 3.06894 22.96229 362.825847 265.385251 -695.394970
2.27067 5.69070 22.21079 366.702763 491.792213 -617.555794
-----------------------------------------------------------------------------------
total drift: -34237.791783 -39568.364140 72876.459375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -188248.6418492500 eV
energy without entropy= -188248.6359251672 energy(sigma->0) = -188248.63987456
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3939: real time 0.3938
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 1891.3007: real time 1894.2234
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 27.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 1.608 7.518 7.517 16.643
2 1.058 10.566 2.862 14.485
3 0.153 5.722 1.296 7.170
4 1.625 10.502 5.807 17.934
5 0.319 7.701 4.243 12.263
6 0.405 7.478 4.498 12.382
7 0.527 6.362 5.702 12.591
8 0.499 6.839 2.854 10.193
9 2.900 6.106 1.678 10.685
10 0.294 6.336 2.957 9.586
11 0.398 6.878 2.314 9.591
12 0.403 6.544 3.870 10.817
13 0.441 6.331 4.917 11.689
14 0.863 7.899 3.156 11.918
15 0.148 5.469 1.541 7.158
16 0.041 0.761 1.042 1.844
17 0.474 6.707 2.400 9.582
18 0.250 5.995 2.675 8.920
19 0.429 6.628 5.019 12.076
20 1.004 6.592 3.431 11.028
21 0.076 5.711 0.761 6.548
22 0.035 5.934 0.276 6.245
23 0.350 6.277 3.003 9.631
24 2.487 11.611 12.955 27.053
25 0.729 6.719 6.248 13.697
26 0.902 9.109 2.874 12.885
27 0.239 5.840 1.978 8.057
28 1.399 10.360 4.734 16.493
29 0.352 8.182 4.375 12.909
30 0.836 6.665 5.925 13.426
31 0.637 7.438 5.751 13.826
32 0.964 6.841 3.518 11.323
33 0.379 6.886 5.285 12.551
34 0.814 7.626 5.448 13.889
35 0.303 7.419 4.063 11.785
36 0.521 7.256 4.217 11.994
37 0.368 6.452 4.694 11.514
38 0.728 7.116 3.189 11.034
39 0.170 6.007 1.891 8.067
40 0.075 6.475 0.394 6.944
41 0.256 6.183 2.051 8.491
42 0.388 6.567 4.252 11.207
43 0.844 6.716 6.767 14.327
44 0.784 6.894 3.113 10.791
45 0.164 5.672 2.078 7.914
46 0.165 0.940 1.548 2.652
47 0.189 6.554 2.279 9.022
48 0.269 6.044 3.136 9.449
49 1.498 6.685 4.964 13.146
50 0.858 7.841 3.016 11.715
51 0.281 5.923 1.054 7.257
52 0.037 8.328 0.258 8.623
53 0.307 11.577 3.511 15.395
54 0.109 7.039 1.043 8.191
55 0.417 6.324 6.236 12.977
56 0.835 7.643 2.792 11.269
57 0.055 5.315 0.776 6.146
58 0.336 6.390 2.834 9.560
59 0.377 9.962 4.175 14.514
60 0.273 5.839 2.938 9.050
61 1.224 6.680 7.967 15.871
62 0.788 8.497 3.088 12.373
63 0.076 5.774 0.906 6.756
64 0.017 4.199 0.597 4.813
65 0.190 6.352 2.086 8.628
66 0.312 6.166 3.436 9.914
67 0.436 6.256 5.330 12.022
68 1.005 7.295 3.103 11.402
69 0.108 5.562 1.095 6.765
70 0.067 0.649 1.444 2.160
71 0.143 5.868 0.832 6.843
72 0.425 6.485 3.804 10.714
73 0.513 6.365 4.387 11.265
74 0.707 6.704 2.717 10.128
75 0.103 5.609 1.084 6.797
76 0.074 7.174 0.540 7.788
77 0.370 6.419 2.012 8.802
78 0.362 6.526 3.581 10.469
79 0.504 6.285 4.813 11.602
80 0.693 7.267 2.704 10.664
81 0.061 5.415 0.730 6.206
82 0.029 0.923 0.924 1.876
83 0.360 12.401 1.992 14.753
84 0.792 6.232 2.752 9.776
85 0.527 6.313 6.710 13.549
86 1.036 9.196 2.902 13.133
87 0.095 5.776 0.814 6.685
88 0.032 0.928 0.875 1.834
89 0.256 6.845 2.014 9.115
90 0.520 6.020 3.181 9.721
91 0.501 6.227 5.597 12.325
92 0.770 6.958 3.046 10.774
93 0.069 5.640 0.751 6.460
94 0.027 3.528 0.650 4.205
95 0.185 6.531 1.110 7.826
96 0.305 5.840 3.516 9.662
97 1.976 5.017 0.256 7.249
98 1.812 4.746 0.083 6.640
99 1.577 4.617 0.049 6.243
100 2.165 7.780 1.400 11.345
101 3.691 7.495 8.238 19.424
102 0.304 0.028 0.002 0.334
103 0.328 0.030 0.003 0.361
--------------------------------------------------
tot 60.18 661.91 313.30 1035.39
total amount of memory used by VASP MPI-rank0 886565. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34383. kBytes
fftplans : 29224. kBytes
grid : 75489. kBytes
one-center: 1601. kBytes
wavefun : 715868. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2019.114
User time (sec): 1686.981
System time (sec): 332.133
Elapsed time (sec): 2032.148
Maximum memory used (kb): 1381284.
Average memory used (kb): 0.
Minor page faults: 748689
Major page faults: 0
Voluntary context switches: 44773