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 10:09:49
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 0.151 0.221 0.703- 100 1.67 31 2.07 12 2.28 7 2.29 6 2.30 101 2.64 19 2.82
2 0.170 0.086 0.325- 23 2.50 5 2.51 29 2.61 92 2.66 8 2.72 20 2.73 74 2.75 32 2.77
26 2.78
3 0.080 0.164 0.542- 10 2.49 76 2.51 4 2.54 75 2.69 93 2.70 27 2.75 9 2.79 21 2.80
78 2.80 33 2.84
4 0.171 0.082 0.472- 27 2.46 3 2.54 21 2.56 22 2.66 29 2.66 23 2.69 94 2.72 28 2.73
10 2.76 5 2.77 34 2.77 76 2.81 25 2.96
5 0.095 0.183 0.393- 8 2.43 2 2.51 11 2.55 35 2.56 74 2.58 10 2.69 77 2.69 4 2.77
29 2.79 76 2.79 95 2.85 23 2.87
6 0.176 0.100 0.640- 31 1.87 19 2.25 1 2.30 30 2.66 96 2.82 24 2.83 12 2.88 78 2.97
36 2.99
7 0.172 0.441 0.708- 101 1.24 100 1.85 12 2.07 1 2.29 18 2.56 13 2.96
8 0.163 0.333 0.322- 5 2.43 11 2.53 35 2.62 74 2.67 80 2.71 2 2.72 14 2.81 38 2.83
32 2.85
9 0.081 0.420 0.550- 18 2.63 75 2.66 16 2.69 10 2.70 81 2.75 84 2.76 15 2.79 39 2.79
3 2.79 82 2.82 33 2.84 12 2.96
10 0.174 0.336 0.474- 33 2.44 3 2.49 35 2.60 11 2.65 34 2.68 5 2.69 9 2.70 40 2.74
4 2.76 16 2.76 76 2.83 82 2.90
11 0.094 0.417 0.396- 8 2.53 5 2.55 35 2.58 14 2.61 16 2.65 10 2.65 80 2.65 77 2.68
82 2.68 41 2.74 17 2.80 83 2.81
12 0.193 0.372 0.641- 31 1.67 7 2.07 18 2.25 1 2.28 42 2.70 36 2.77 84 2.88 6 2.88
37 2.95 9 2.96
13 0.106 0.671 0.695- 24 2.20 90 2.45 18 2.47 43 2.70 79 2.87 37 2.89 7 2.96 19 2.96
14 0.169 0.593 0.325- 17 2.38 41 2.57 11 2.61 86 2.61 20 2.64 44 2.76 80 2.78 38 2.78
8 2.81
15 0.078 0.673 0.545- 88 2.47 21 2.54 22 2.61 16 2.63 87 2.66 81 2.73 45 2.77 9 2.79
90 2.81 39 2.81
16 0.168 0.586 0.472- 39 2.41 15 2.63 11 2.65 41 2.67 9 2.69 88 2.70 22 2.74 17 2.74
10 2.76 46 2.79 40 2.82 82 2.82
17 0.087 0.670 0.391- 14 2.38 86 2.43 20 2.44 89 2.69 23 2.69 22 2.72 83 2.72 16 2.74
47 2.76 41 2.76 88 2.80 11 2.80
18 0.176 0.567 0.630- 37 1.50 12 2.25 13 2.47 7 2.56 9 2.63 84 2.69 42 2.81 90 2.83
39 3.00 24 3.00
19 0.115 0.946 0.701- 6 2.25 24 2.31 43 2.50 96 2.65 1 2.82 91 2.90 13 2.96
20 0.166 0.834 0.324- 17 2.44 23 2.46 47 2.62 14 2.64 86 2.66 92 2.67 2 2.73 44 2.76
26 2.78
21 0.082 0.908 0.542- 94 2.44 22 2.52 15 2.54 4 2.56 45 2.64 87 2.72 93 2.77 3 2.80
27 2.80 96 2.96
22 0.172 0.839 0.470- 21 2.52 47 2.57 45 2.59 15 2.61 23 2.63 4 2.66 17 2.72 46 2.72
28 2.73 16 2.74 88 2.76 94 2.76
23 0.088 0.917 0.393- 20 2.46 2 2.50 92 2.50 22 2.63 89 2.68 17 2.69 4 2.69 47 2.71
95 2.76 94 2.79 29 2.80 5 2.87
24 0.163 0.834 0.640- 13 2.20 43 2.22 19 2.31 90 2.63 96 2.69 6 2.83 30 2.98 37 2.99
18 3.00
25 0.410 0.181 0.540- 27 0.76 51 1.98 28 2.15 57 2.27 34 2.39 45 2.47 4 2.96
26 0.424 0.085 0.322- 53 2.48 47 2.60 29 2.62 44 2.62 50 2.72 32 2.73 56 2.74 20 2.78
2 2.78
27 0.335 0.169 0.540- 25 0.76 34 2.36 4 2.46 28 2.46 45 2.63 57 2.66 33 2.72 51 2.73
3 2.75 21 2.80
28 0.424 0.088 0.473- 25 2.15 27 2.46 45 2.51 29 2.64 47 2.64 46 2.68 58 2.68 52 2.70
4 2.73 22 2.73 51 2.74 34 2.75 53 2.76
29 0.345 0.173 0.397- 32 2.56 2 2.61 26 2.62 53 2.62 28 2.64 4 2.66 59 2.68 47 2.69
35 2.74 34 2.75 5 2.79 23 2.80
30 0.427 0.116 0.645- 43 2.20 49 2.28 60 2.50 6 2.66 54 2.75 36 2.78 51 2.94 24 2.98
31 2.99
31 0.292 0.296 0.646- 36 1.56 12 1.67 6 1.87 1 2.07 100 2.24 42 2.95 30 2.99
32 0.427 0.336 0.324- 59 2.48 29 2.56 35 2.64 56 2.67 26 2.73 62 2.76 2 2.77 38 2.81
8 2.85
33 0.342 0.421 0.541- 40 2.31 34 2.33 10 2.44 57 2.65 27 2.72 36 2.76 63 2.79 39 2.79
3 2.84 9 2.84
34 0.421 0.338 0.478- 33 2.33 27 2.36 25 2.39 57 2.57 40 2.68 10 2.68 64 2.74 29 2.75
28 2.75 35 2.76 4 2.77 58 2.80 59 2.84
35 0.330 0.416 0.397- 5 2.56 38 2.58 11 2.58 10 2.60 8 2.62 32 2.64 41 2.73 29 2.74
34 2.76 59 2.81 40 2.81 65 2.81
36 0.444 0.374 0.625- 31 1.56 57 2.38 66 2.41 42 2.49 60 2.58 55 2.75 33 2.76 12 2.77
30 2.78 6 2.99
37 0.327 0.683 0.635- 18 1.50 48 1.69 42 1.92 39 2.74 13 2.89 12 2.95 24 2.99
38 0.423 0.592 0.327- 65 2.40 41 2.47 35 2.58 68 2.73 44 2.76 62 2.76 14 2.78 32 2.81
8 2.83
39 0.335 0.674 0.537- 40 2.33 16 2.41 46 2.45 37 2.74 69 2.75 45 2.78 9 2.79 33 2.79
15 2.81 63 2.82 48 2.89 18 3.00
40 0.426 0.586 0.480- 33 2.31 39 2.33 63 2.48 34 2.68 10 2.74 64 2.75 70 2.80 35 2.81
46 2.81 16 2.82 41 2.83 65 2.90
41 0.340 0.671 0.396- 38 2.47 14 2.57 46 2.63 44 2.66 16 2.67 71 2.68 65 2.72 35 2.73
11 2.74 47 2.75 17 2.76 40 2.83
42 0.450 0.605 0.630- 37 1.92 66 2.45 36 2.49 61 2.57 72 2.57 48 2.63 63 2.67 12 2.70
18 2.81 31 2.95
43 0.336 0.932 0.694- 30 2.20 24 2.22 19 2.50 13 2.70 49 2.77 67 2.78 48 2.81
44 0.424 0.844 0.321- 71 2.54 26 2.62 47 2.63 41 2.66 50 2.70 68 2.75 38 2.76 20 2.76
14 2.76
45 0.332 0.926 0.545- 25 2.47 28 2.51 22 2.59 27 2.63 21 2.64 46 2.65 15 2.77 39 2.78
51 2.78 69 2.87 48 2.89
46 0.423 0.842 0.471- 39 2.45 47 2.57 41 2.63 45 2.65 71 2.66 28 2.68 70 2.72 22 2.72
52 2.73 16 2.79 69 2.81 40 2.81
47 0.339 0.923 0.397- 22 2.57 46 2.57 26 2.60 20 2.62 44 2.63 28 2.64 29 2.69 23 2.71
53 2.74 71 2.74 41 2.75 17 2.76
48 0.458 0.848 0.621- 37 1.69 69 2.24 54 2.37 72 2.41 67 2.42 42 2.63 43 2.81 45 2.89
39 2.89
49 0.592 0.183 0.704- 30 2.28 60 2.37 54 2.46 55 2.51 79 2.62 43 2.77 73 2.83
50 0.675 0.088 0.323- 53 2.54 71 2.54 77 2.61 74 2.66 80 2.66 68 2.70 44 2.70 26 2.72
56 2.74
51 0.587 0.179 0.554- 25 1.98 57 2.58 81 2.66 27 2.73 28 2.74 58 2.76 60 2.78 45 2.78
75 2.78 52 2.83 54 2.87 69 2.88 30 2.94
52 0.674 0.092 0.472- 82 2.58 58 2.61 77 2.64 76 2.67 70 2.68 28 2.70 75 2.73 46 2.73
71 2.75 53 2.76 51 2.83 69 2.84
53 0.587 0.176 0.391- 56 2.47 26 2.48 50 2.54 29 2.62 58 2.63 59 2.65 83 2.70 47 2.74
28 2.76 52 2.76 77 2.82 71 2.84
54 0.656 0.074 0.638- 73 2.29 48 2.37 67 2.43 49 2.46 72 2.60 78 2.67 30 2.75 69 2.79
84 2.86 51 2.87 60 2.87 75 2.98
55 0.527 0.371 0.718- 49 2.51 36 2.75 60 2.77
56 0.672 0.338 0.322- 53 2.47 59 2.54 83 2.60 32 2.67 80 2.68 26 2.74 86 2.74 50 2.74
62 2.75
57 0.576 0.410 0.553- 25 2.27 36 2.38 34 2.57 51 2.58 33 2.65 27 2.66 81 2.71 66 2.73
87 2.76 60 2.77 63 2.84 64 2.87 58 2.87
58 0.673 0.330 0.470- 82 2.54 83 2.58 52 2.61 53 2.63 59 2.68 28 2.68 88 2.75 64 2.76
51 2.76 34 2.80 81 2.82 57 2.87
59 0.589 0.420 0.394- 32 2.48 56 2.54 62 2.54 64 2.62 53 2.65 58 2.68 29 2.68 83 2.71
65 2.74 89 2.75 35 2.81 34 2.84
60 0.660 0.340 0.638- 79 2.31 49 2.37 30 2.50 36 2.58 66 2.71 57 2.77 55 2.77 51 2.78
84 2.79 81 2.81 90 2.83 54 2.87
61 0.530 0.655 0.718- 103 1.70 67 2.45 42 2.57
62 0.676 0.593 0.324- 65 2.45 59 2.54 89 2.57 68 2.71 92 2.72 56 2.75 86 2.75 38 2.76
32 2.76
63 0.594 0.679 0.548- 40 2.48 93 2.61 69 2.62 87 2.66 42 2.67 70 2.74 66 2.74 64 2.75
33 2.79 72 2.81 39 2.82 57 2.84
64 0.676 0.585 0.469- 89 2.56 59 2.62 87 2.64 88 2.67 94 2.70 65 2.72 34 2.74 63 2.75
40 2.75 58 2.76 70 2.86 57 2.87
65 0.589 0.671 0.392- 38 2.40 62 2.45 68 2.52 71 2.69 95 2.70 70 2.70 41 2.72 64 2.72
59 2.74 89 2.76 35 2.81 40 2.90
66 0.669 0.592 0.630- 36 2.41 42 2.45 85 2.51 60 2.71 87 2.73 96 2.73 57 2.73 63 2.74
72 2.75 90 2.85
67 0.567 0.891 0.700- 48 2.42 54 2.43 72 2.44 61 2.45 43 2.78 91 2.80
68 0.674 0.840 0.321- 65 2.52 71 2.53 95 2.60 74 2.68 50 2.70 62 2.71 92 2.72 38 2.73
44 2.75
69 0.588 0.916 0.554- 48 2.24 72 2.59 63 2.62 93 2.67 39 2.75 75 2.78 54 2.79 46 2.81
70 2.82 52 2.84 45 2.87 51 2.88
70 0.675 0.847 0.468- 95 2.51 76 2.57 71 2.57 52 2.68 65 2.70 94 2.71 46 2.72 63 2.74
93 2.80 40 2.80 69 2.82 64 2.86
71 0.587 0.916 0.393- 68 2.53 50 2.54 44 2.54 70 2.57 46 2.66 41 2.68 65 2.69 95 2.70
47 2.74 52 2.75 77 2.81 53 2.84
72 0.678 0.848 0.631- 48 2.41 91 2.44 67 2.44 78 2.46 42 2.57 69 2.59 54 2.60 93 2.62
96 2.69 66 2.75 63 2.81
73 0.848 0.182 0.688- 84 2.17 54 2.29 78 2.40 79 2.66 91 2.77 49 2.83
74 0.918 0.087 0.322- 5 2.58 77 2.58 95 2.61 50 2.66 8 2.67 68 2.68 92 2.70 80 2.72
2 2.75
75 0.840 0.174 0.552- 78 2.43 9 2.66 3 2.69 84 2.72 52 2.73 76 2.74 82 2.76 81 2.76
93 2.77 69 2.78 51 2.78 54 2.98
76 0.912 0.080 0.472- 3 2.51 70 2.57 95 2.58 77 2.60 52 2.67 94 2.69 93 2.74 75 2.74
82 2.78 5 2.79 4 2.81 10 2.83
77 0.844 0.175 0.397- 82 2.49 80 2.57 74 2.58 76 2.60 50 2.61 52 2.64 11 2.68 5 2.69
83 2.71 95 2.75 71 2.81 53 2.82
78 0.898 0.077 0.621- 73 2.40 75 2.43 93 2.44 72 2.46 91 2.61 54 2.67 96 2.73 84 2.77
3 2.80 6 2.97
79 0.834 0.418 0.696- 60 2.31 84 2.36 90 2.42 49 2.62 73 2.66 85 2.78 13 2.87
80 0.916 0.335 0.323- 83 2.57 77 2.57 11 2.65 50 2.66 56 2.68 86 2.69 8 2.71 74 2.72
14 2.78
81 0.831 0.423 0.555- 87 2.63 90 2.64 84 2.65 51 2.66 57 2.71 15 2.73 88 2.74 9 2.75
75 2.76 60 2.81 58 2.82 82 2.89
82 0.906 0.331 0.469- 77 2.49 83 2.51 58 2.54 52 2.58 11 2.68 88 2.70 75 2.76 76 2.78
9 2.82 16 2.82 81 2.89 10 2.90
83 0.838 0.420 0.396- 82 2.51 80 2.57 58 2.58 86 2.58 56 2.60 88 2.67 53 2.70 77 2.71
59 2.71 89 2.71 17 2.72 11 2.81
84 0.915 0.339 0.632- 73 2.17 79 2.36 81 2.65 90 2.66 18 2.69 75 2.72 9 2.76 78 2.77
60 2.79 54 2.86 12 2.88
85 0.825 0.668 0.702- 66 2.51 96 2.52 90 2.63 91 2.74 79 2.78
86 0.926 0.587 0.323- 17 2.43 83 2.58 89 2.61 14 2.61 20 2.66 80 2.69 56 2.74 62 2.75
92 2.80
87 0.830 0.663 0.549- 88 2.62 94 2.63 81 2.63 64 2.64 15 2.66 63 2.66 21 2.72 66 2.73
93 2.76 57 2.76 90 2.83 96 2.89
88 0.920 0.586 0.474- 15 2.47 87 2.62 89 2.65 64 2.67 83 2.67 16 2.70 82 2.70 81 2.74
94 2.75 58 2.75 22 2.76 17 2.80
89 0.841 0.671 0.397- 64 2.56 62 2.57 86 2.61 92 2.64 88 2.65 94 2.68 23 2.68 17 2.69
83 2.71 95 2.74 59 2.75 65 2.76
90 0.928 0.589 0.631- 79 2.42 13 2.45 85 2.63 24 2.63 81 2.64 84 2.66 96 2.79 15 2.81
18 2.83 87 2.83 60 2.83 66 2.85
91 0.839 0.926 0.699- 96 2.42 72 2.44 78 2.61 85 2.74 73 2.77 67 2.80 19 2.90
92 0.925 0.843 0.323- 23 2.50 95 2.59 89 2.64 2 2.66 20 2.67 74 2.70 62 2.72 68 2.72
86 2.80
93 0.834 0.917 0.553- 78 2.44 63 2.61 72 2.62 69 2.67 94 2.67 3 2.70 96 2.72 76 2.74
87 2.76 75 2.77 21 2.77 70 2.80
94 0.918 0.836 0.475- 21 2.44 87 2.63 93 2.67 89 2.68 95 2.68 76 2.69 64 2.70 70 2.71
4 2.72 88 2.75 22 2.76 23 2.79
95 0.836 0.919 0.397- 70 2.51 76 2.58 92 2.59 68 2.60 74 2.61 94 2.68 65 2.70 71 2.70
89 2.74 77 2.75 23 2.76 5 2.85
96 0.920 0.840 0.633- 91 2.42 85 2.52 19 2.65 72 2.69 24 2.69 93 2.72 66 2.73 78 2.73
90 2.79 6 2.82 87 2.89 21 2.96
97 0.617 0.475 0.815- 102 0.99
98 0.764 0.615 0.883-
99 0.322 0.432 0.926-
100 0.292 0.372 0.721- 1 1.67 7 1.85 101 1.87 31 2.24
101 0.192 0.447 0.752- 7 1.24 100 1.87 1 2.64
102 0.542 0.387 0.800- 97 0.99
103 0.630 0.626 0.758- 61 1.70
-----------------------------------------------------------------------------
| |
| 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)
0.150567040 0.221227830 0.703201780
0.169569790 0.086101650 0.324595370
0.079537000 0.163529660 0.541618990
0.170923790 0.082008160 0.471830010
0.094804800 0.183033650 0.393082000
0.175757520 0.100086260 0.639957900
0.171892890 0.440918430 0.707546680
0.163071120 0.332500510 0.322254450
0.081351890 0.419534450 0.550267870
0.174133250 0.336228070 0.474189760
0.093672160 0.416566070 0.396331330
0.192881220 0.372136200 0.640632340
0.105733370 0.670998070 0.695179420
0.168665180 0.593270470 0.324715480
0.077929390 0.673118220 0.544531350
0.168051650 0.585869900 0.471932990
0.086817360 0.669718120 0.390995260
0.176049880 0.567192920 0.629691400
0.114646790 0.946354400 0.701323570
0.165686160 0.833975360 0.323717840
0.081813780 0.908214130 0.542252290
0.171842310 0.839014700 0.469725110
0.087668770 0.916599430 0.393205240
0.162844910 0.834104670 0.639961620
0.409940440 0.181262300 0.539725300
0.423878930 0.084844230 0.321990230
0.334754720 0.169001750 0.540301030
0.423841490 0.087841990 0.473409400
0.345153710 0.172689050 0.396870750
0.426942160 0.115561240 0.644617200
0.292078390 0.296360090 0.646407690
0.426538690 0.336227580 0.323729670
0.341567100 0.421387270 0.540788010
0.420794160 0.338195680 0.477844180
0.329951290 0.416027840 0.397189040
0.444418340 0.373984680 0.624960640
0.327467740 0.683007300 0.635206320
0.423139660 0.591675150 0.326580880
0.334779090 0.673745180 0.537320470
0.425769030 0.586428300 0.479578430
0.340481650 0.671392190 0.395943660
0.450334040 0.604596580 0.630414740
0.335763290 0.932460920 0.693632030
0.423575460 0.844152420 0.320784350
0.332216920 0.926457640 0.544896710
0.423227560 0.842181820 0.470600850
0.339052620 0.922687380 0.397138170
0.457902770 0.848421830 0.621409520
0.591683250 0.182598620 0.703878530
0.675162570 0.088281900 0.322974980
0.587024550 0.179282700 0.554382560
0.673547640 0.092015850 0.471777980
0.586690210 0.176321260 0.391449190
0.655584360 0.074183280 0.638442790
0.526680250 0.370808080 0.717775870
0.672373980 0.338355040 0.321930760
0.576115770 0.410013840 0.553334160
0.672623490 0.330371320 0.469765500
0.589068550 0.420151790 0.393704960
0.660113980 0.339731530 0.637849470
0.529504420 0.654923910 0.718351900
0.676405750 0.592811200 0.323861860
0.594110590 0.678511050 0.547935470
0.675677150 0.584597110 0.469489810
0.589353430 0.671431970 0.391582650
0.668557140 0.591585590 0.629620440
0.566833790 0.891079160 0.699822560
0.674000710 0.840079370 0.321398090
0.588411490 0.915605540 0.554380230
0.675166440 0.846900300 0.468187300
0.587006690 0.916421890 0.393181500
0.677622370 0.848289640 0.630577890
0.848089370 0.182498520 0.688387160
0.918375110 0.087030340 0.322372160
0.839699790 0.174269700 0.551658200
0.912394800 0.079877820 0.471629860
0.844073780 0.174885580 0.396918770
0.897513920 0.077346450 0.620930670
0.833898920 0.418214030 0.696178560
0.916149590 0.335355740 0.322616560
0.830849970 0.422624140 0.555288740
0.906376030 0.331453070 0.468563070
0.837766700 0.420084450 0.396304190
0.915017510 0.338547640 0.631503370
0.825282390 0.668384100 0.702124870
0.925983550 0.586968670 0.323118700
0.829592060 0.662820490 0.548664010
0.920454710 0.585641760 0.473944750
0.841490720 0.670848830 0.397076990
0.928428850 0.588693050 0.631317950
0.838852260 0.925950760 0.699090830
0.925230900 0.843150950 0.322532340
0.833622960 0.917241460 0.552798990
0.917670420 0.835987460 0.474985540
0.836013450 0.919251280 0.396653990
0.919662160 0.840344310 0.633085700
0.616890160 0.474972260 0.814797540
0.764344940 0.614941690 0.882576330
0.321546620 0.432094960 0.925557400
0.291622710 0.371584990 0.721237350
0.191533120 0.447015210 0.751579500
0.542063160 0.386662260 0.800087000
0.630235790 0.626433140 0.758430320
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)
0.15056704 0.22122783 0.70320178
0.16956979 0.08610165 0.32459537
0.07953700 0.16352966 0.54161899
0.17092379 0.08200816 0.47183001
0.09480480 0.18303365 0.39308200
0.17575752 0.10008626 0.63995790
0.17189289 0.44091843 0.70754668
0.16307112 0.33250051 0.32225445
0.08135189 0.41953445 0.55026787
0.17413325 0.33622807 0.47418976
0.09367216 0.41656607 0.39633133
0.19288122 0.37213620 0.64063234
0.10573337 0.67099807 0.69517942
0.16866518 0.59327047 0.32471548
0.07792939 0.67311822 0.54453135
0.16805165 0.58586990 0.47193299
0.08681736 0.66971812 0.39099526
0.17604988 0.56719292 0.62969140
0.11464679 0.94635440 0.70132357
0.16568616 0.83397536 0.32371784
0.08181378 0.90821413 0.54225229
0.17184231 0.83901470 0.46972511
0.08766877 0.91659943 0.39320524
0.16284491 0.83410467 0.63996162
0.40994044 0.18126230 0.53972530
0.42387893 0.08484423 0.32199023
0.33475472 0.16900175 0.54030103
0.42384149 0.08784199 0.47340940
0.34515371 0.17268905 0.39687075
0.42694216 0.11556124 0.64461720
0.29207839 0.29636009 0.64640769
0.42653869 0.33622758 0.32372967
0.34156710 0.42138727 0.54078801
0.42079416 0.33819568 0.47784418
0.32995129 0.41602784 0.39718904
0.44441834 0.37398468 0.62496064
0.32746774 0.68300730 0.63520632
0.42313966 0.59167515 0.32658088
0.33477909 0.67374518 0.53732047
0.42576903 0.58642830 0.47957843
0.34048165 0.67139219 0.39594366
0.45033404 0.60459658 0.63041474
0.33576329 0.93246092 0.69363203
0.42357546 0.84415242 0.32078435
0.33221692 0.92645764 0.54489671
0.42322756 0.84218182 0.47060085
0.33905262 0.92268738 0.39713817
0.45790277 0.84842183 0.62140952
0.59168325 0.18259862 0.70387853
0.67516257 0.08828190 0.32297498
0.58702455 0.17928270 0.55438256
0.67354764 0.09201585 0.47177798
0.58669021 0.17632126 0.39144919
0.65558436 0.07418328 0.63844279
0.52668025 0.37080808 0.71777587
0.67237398 0.33835504 0.32193076
0.57611577 0.41001384 0.55333416
0.67262349 0.33037132 0.46976550
0.58906855 0.42015179 0.39370496
0.66011398 0.33973153 0.63784947
0.52950442 0.65492391 0.71835190
0.67640575 0.59281120 0.32386186
0.59411059 0.67851105 0.54793547
0.67567715 0.58459711 0.46948981
0.58935343 0.67143197 0.39158265
0.66855714 0.59158559 0.62962044
0.56683379 0.89107916 0.69982256
0.67400071 0.84007937 0.32139809
0.58841149 0.91560554 0.55438023
0.67516644 0.84690030 0.46818730
0.58700669 0.91642189 0.39318150
0.67762237 0.84828964 0.63057789
0.84808937 0.18249852 0.68838716
0.91837511 0.08703034 0.32237216
0.83969979 0.17426970 0.55165820
0.91239480 0.07987782 0.47162986
0.84407378 0.17488558 0.39691877
0.89751392 0.07734645 0.62093067
0.83389892 0.41821403 0.69617856
0.91614959 0.33535574 0.32261656
0.83084997 0.42262414 0.55528874
0.90637603 0.33145307 0.46856307
0.83776670 0.42008445 0.39630419
0.91501751 0.33854764 0.63150337
0.82528239 0.66838410 0.70212487
0.92598355 0.58696867 0.32311870
0.82959206 0.66282049 0.54866401
0.92045471 0.58564176 0.47394475
0.84149072 0.67084883 0.39707699
0.92842885 0.58869305 0.63131795
0.83885226 0.92595076 0.69909083
0.92523090 0.84315095 0.32253234
0.83362296 0.91724146 0.55279899
0.91767042 0.83598746 0.47498554
0.83601345 0.91925128 0.39665399
0.91966216 0.84034431 0.63308570
0.61689016 0.47497226 0.81479754
0.76434494 0.61494169 0.88257633
0.32154662 0.43209496 0.92555740
0.29162271 0.37158499 0.72123735
0.19153312 0.44701521 0.75157950
0.54206316 0.38666226 0.80008700
0.63023579 0.62643314 0.75843032
position of ions in cartesian coordinates (Angst):
0.43574636 2.08955307 19.62038446
1.37987150 0.81325196 9.05669772
-0.02429769 1.54457919 15.11198225
1.41696152 0.77458791 13.16476502
0.03586010 1.72879933 10.96757742
1.37109645 0.94534016 17.85578535
-0.52968571 4.16458661 19.74161369
-0.03467305 3.14055181 8.99138254
-1.40055415 3.96260948 15.35329897
0.06564821 3.17575956 13.23060559
-1.24999663 3.93457238 11.05823860
0.07430688 3.51492097 17.87460323
-2.50592544 6.33774727 19.39654859
-1.39569773 5.60359034 9.06004897
-2.82072952 6.35777263 15.19324146
-1.36203222 5.53369008 13.16763832
-2.70525192 6.32565782 10.90935425
-1.17295032 5.35728125 17.56933460
-3.91029040 8.93855778 19.56797959
-2.74080495 7.87710919 9.03221331
-4.06039438 8.57831324 15.12965227
-2.70114390 7.92470704 13.10603516
-4.04226416 8.65751452 10.97101600
-2.77249803 7.87833055 17.85588914
3.48252761 1.71206848 15.05914546
4.16033587 0.80137531 8.98401040
2.72937855 1.59626447 15.07520919
4.14358008 0.82968992 13.20883237
2.82268685 1.63109196 11.07328923
4.02623819 1.09150528 17.98578681
1.56941867 2.79919636 18.03574416
2.81849567 3.17575493 9.03254339
1.42736359 3.98010984 15.08879666
2.74511081 3.19434413 13.33256939
1.32990261 3.92948866 11.08217000
2.80760122 3.53238033 17.43733930
-0.15308181 6.45117750 17.72320914
1.38841255 5.58852214 9.11209642
-0.02283263 6.36369442 14.99204709
1.44570185 5.53896430 13.38095756
0.05219337 6.34146984 11.04742203
1.61454303 5.71056833 17.58951687
-1.42293236 8.80733033 19.35337409
0.01635148 7.97323411 8.95036454
-1.42887343 8.75062782 15.20343555
0.02330325 7.95462129 13.13046962
-1.33376022 8.71501676 11.08075065
0.36745820 8.01355977 17.33825772
5.45740742 1.72469036 19.63926680
6.88219944 0.83384498 9.01148640
5.42468003 1.69337066 15.46810500
6.84422425 0.86911308 13.16331331
5.43718295 1.66539910 10.92201957
6.74555374 0.70067993 17.81351151
3.72210851 3.50237654 20.02702344
5.48808200 3.19584933 8.98235110
4.04747641 3.87268490 15.43885307
5.53434025 3.12044106 13.10716210
4.13346065 3.96844042 10.98495894
5.34686274 3.20885063 17.79695699
2.20356402 6.18592275 20.04309554
4.14444884 5.59925242 9.03623169
2.77956148 6.40870928 15.28822152
4.18129564 5.52166825 13.09946993
2.76628158 6.34184557 10.92574331
4.06553196 5.58767622 17.56735471
1.32288802 8.41646909 19.52609916
2.76981068 7.93476311 8.96748881
1.42447617 8.64812698 15.46803999
2.74532861 7.99918853 13.06312795
1.40470307 8.65583761 10.97035362
2.76453769 8.01231120 17.59406900
8.25443125 1.72374489 19.20703434
9.54160744 0.82202368 8.99466682
8.20780436 1.64602160 15.39209127
9.51538782 0.75446631 13.15918054
8.25215049 1.65183874 11.07462906
9.36689451 0.73055687 17.32489709
6.81425542 3.95013778 19.42442609
8.16316191 3.16752018 9.00148595
6.75695293 3.99179239 15.49338878
8.07784928 3.13065847 13.07361250
6.84623932 3.96780437 11.05748136
8.13340881 3.19766848 17.61989128
5.35604733 6.31305766 19.59033706
6.89831474 5.54406824 9.01549641
5.43339007 6.26050795 15.30854888
6.84525071 5.53153523 13.22376944
5.51938179 6.33633766 11.07904364
6.91558083 5.56035544 17.61471778
4.09947864 8.74584021 19.50568279
5.49308767 7.96377497 8.99913608
4.08993932 8.66357866 15.42392102
5.44969384 7.89611398 13.25280904
4.10505107 8.68256192 11.06724130
5.44765777 7.93726554 17.66404066
4.13794729 4.48623369 22.73407356
4.98286990 5.80828052 24.62520347
1.15062004 4.08124669 25.82443980
1.15423089 3.50971465 20.12360392
-0.34872780 4.22217225 20.97019542
3.80342496 3.65212330 22.32362743
3.45755110 5.91682018 21.16134357
--------------------------------------------------------------------------------------------------------
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 886521. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34339. 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 2000
Maximum index for augmentation-charges 1617 (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 0.0143: real time 0.0143
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3510: real time 0.3509
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 30.0582: real time 30.0995
DOS: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 30.4592: real time 30.5004
eigenvalue-minimisations : 8144
total energy-change (2. order) : 0.1474166E+05 (-0.7847586E+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 = 958574.43591307
-Hartree energ DENC = -1129702.23919379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5737.12642851
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.00977564
eigenvalues EBANDS = -8897.24933708
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14741.65790567 eV
energy without entropy = 14741.64813003 energy(sigma->0) = 14741.65464712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 27.0084: real time 27.0465
DOS: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 27.0110: real time 27.0491
eigenvalue-minimisations : 7012
total energy-change (2. order) :-0.1438401E+05 (-0.1385519E+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 = 958574.43591307
-Hartree energ DENC = -1129702.23919379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5737.12642851
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = -0.00177469
eigenvalues EBANDS = -23281.24444892
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.65124350 eV
energy without entropy = 357.65301820 energy(sigma->0) = 357.65183507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 31.1941: real time 31.2362
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 31.1969: real time 31.2389
eigenvalue-minimisations : 8612
total energy-change (2. order) :-0.6191495E+03 (-0.5753655E+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 = 958574.43591307
-Hartree energ DENC = -1129702.23919379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5737.12642851
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.01804523
eigenvalues EBANDS = -23900.41380775
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.49829541 eV
energy without entropy = -261.51634064 energy(sigma->0) = -261.50431048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 30.8890: real time 30.9339
DOS: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 30.8917: real time 30.9366
eigenvalue-minimisations : 8480
total energy-change (2. order) :-0.3070626E+02 (-0.2986116E+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 = 958574.43591307
-Hartree energ DENC = -1129702.23919379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5737.12642851
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.01880647
eigenvalues EBANDS = -23931.12082915
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -292.20455557 eV
energy without entropy = -292.22336204 energy(sigma->0) = -292.21082439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 32.4641: real time 32.5073
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5214: real time 0.5291
MIXING: cpu time 0.0096: real time 0.0096
--------------------------------------------
LOOP: cpu time 32.9978: real time 33.0486
eigenvalue-minimisations : 9080
total energy-change (2. order) :-0.1241618E+01 (-0.1234366E+01)
number of electron 1376.0000121 magnetization
augmentation part 482.6913233 magnetization
Broyden mixing:
rms(total) = 0.91820E+02 rms(broyden)= 0.91820E+02
rms(prec ) = 0.91870E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1129702.23919379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5737.12642851
PAW double counting = 152192.96444043 -150782.22640469
entropy T*S EENTRO = 0.01886174
eigenvalues EBANDS = -23932.36250228
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.44617343 eV
energy without entropy = -293.46503516 energy(sigma->0) = -293.45246067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3370: real time 0.3369
SETDIJ: cpu time 0.0465: real time 0.0465
EDDAV: cpu time 29.2629: real time 29.3028
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5183: real time 0.5259
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 30.1782: real time 30.2255
eigenvalue-minimisations : 7880
total energy-change (2. order) :-0.1360501E+03 (-0.7116074E+02)
number of electron 1376.0000020 magnetization
augmentation part 505.7508032 magnetization
Broyden mixing:
rms(total) = 0.40112E+02 rms(broyden)= 0.40111E+02
rms(prec ) = 0.41941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1129639.56315825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5681.50049330
PAW double counting = 781610.13449969 -780461.97924179
entropy T*S EENTRO = -0.01781405
eigenvalues EBANDS = -23812.84324559
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.49627004 eV
energy without entropy = -429.47845599 energy(sigma->0) = -429.49033202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.3427: real time 0.3426
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 33.3010: real time 33.3449
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4810: real time 0.4868
MIXING: cpu time 0.0109: real time 0.0108
--------------------------------------------
LOOP: cpu time 34.1844: real time 34.2341
eigenvalue-minimisations : 9336
total energy-change (2. order) :-0.7291760E+04 (-0.5609550E+04)
number of electron 1376.0000107 magnetization
augmentation part 493.0811249 magnetization
Broyden mixing:
rms(total) = 0.32059E+03 rms(broyden)= 0.32059E+03
rms(prec ) = 0.32453E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
1.0846 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125126.47529705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5676.81953814
PAW double counting = 1457283.34733554 -1456137.00063061
entropy T*S EENTRO = 0.00897352
eigenvalues EBANDS = -35611.22811919
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7721.25600299 eV
energy without entropy = -7721.26497651 energy(sigma->0) = -7721.25899417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.3422: real time 0.3421
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 28.2672: real time 28.3097
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4936: real time 0.4997
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 29.1635: real time 29.2120
eigenvalue-minimisations : 7472
total energy-change (2. order) :-0.3976995E+02 (-0.5604912E+03)
number of electron 1376.0000113 magnetization
augmentation part 483.2847854 magnetization
Broyden mixing:
rms(total) = 0.39419E+03 rms(broyden)= 0.39419E+03
rms(prec ) = 0.39759E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3839
1.0963 0.0363 0.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125156.18227914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5677.60529778
PAW double counting = 1501843.12906103 -1500699.70118783
entropy T*S EENTRO = -0.01350904
eigenvalues EBANDS = -35619.13553568
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7761.02595621 eV
energy without entropy = -7761.01244717 energy(sigma->0) = -7761.02145320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.3423: real time 0.3423
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 31.8029: real time 31.8481
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5009: real time 0.5069
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 32.7067: real time 32.7580
eigenvalue-minimisations : 8776
total energy-change (2. order) : 0.3359481E+03 (-0.5739107E+02)
number of electron 1376.0000115 magnetization
augmentation part 478.9284857 magnetization
Broyden mixing:
rms(total) = 0.44869E+03 rms(broyden)= 0.44869E+03
rms(prec ) = 0.45156E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
1.1019 0.0323 0.0302 0.0302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125048.42470510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5677.88817769
PAW double counting = 1520876.12386678 -1519734.04758692
entropy T*S EENTRO = 0.02776577
eigenvalues EBANDS = -35389.91759269
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7425.07787783 eV
energy without entropy = -7425.10564360 energy(sigma->0) = -7425.08713309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.3411: real time 0.3410
SETDIJ: cpu time 0.0464: real time 0.0465
EDDAV: cpu time 34.6823: real time 34.7291
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.5049: real time 0.5120
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 35.5894: real time 35.6434
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.9592366E+02 (-0.7863214E+01)
number of electron 1376.0000116 magnetization
augmentation part 478.2384679 magnetization
Broyden mixing:
rms(total) = 0.45766E+03 rms(broyden)= 0.45766E+03
rms(prec ) = 0.46046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2441
1.1022 0.0372 0.0372 0.0220 0.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125044.01185917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5678.25178128
PAW double counting = 1531373.72318545 -1530231.75148467
entropy T*S EENTRO = -0.05162203
eigenvalues EBANDS = -35298.58641489
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7329.15421738 eV
energy without entropy = -7329.10259534 energy(sigma->0) = -7329.13701003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3419: real time 0.3418
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 33.7157: real time 33.7572
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.5064: real time 0.5127
MIXING: cpu time 0.0132: real time 0.0132
--------------------------------------------
LOOP: cpu time 34.6265: real time 34.6741
eigenvalue-minimisations : 9488
total energy-change (2. order) : 0.8356912E+01 (-0.6104155E+00)
number of electron 1376.0000117 magnetization
augmentation part 477.8982154 magnetization
Broyden mixing:
rms(total) = 0.46287E+03 rms(broyden)= 0.46287E+03
rms(prec ) = 0.46563E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2196
1.1044 0.0482 0.0482 0.0515 0.0515 0.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125039.21748108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5678.30451981
PAW double counting = 1531741.32218858 -1530599.35724931
entropy T*S EENTRO = -0.01460156
eigenvalues EBANDS = -35295.10687837
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7320.79730528 eV
energy without entropy = -7320.78270372 energy(sigma->0) = -7320.79243809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.3420: real time 0.3419
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 30.2285: real time 30.2711
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5052: real time 0.5114
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 31.1382: real time 31.1869
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.5133118E+02 (-0.2982109E+00)
number of electron 1376.0000116 magnetization
augmentation part 479.9291897 magnetization
Broyden mixing:
rms(total) = 0.45457E+03 rms(broyden)= 0.45457E+03
rms(prec ) = 0.45733E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1967
1.1075 0.0606 0.0606 0.0548 0.0548 0.0252 0.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125011.10608140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5678.44220062
PAW double counting = 1535595.89205681 -1534453.92939141
entropy T*S EENTRO = 0.06568561
eigenvalues EBANDS = -35272.10279420
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7269.46612731 eV
energy without entropy = -7269.53181292 energy(sigma->0) = -7269.48802251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.3404: real time 0.3403
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 29.2090: real time 29.2519
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.5071: real time 0.5134
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 30.1203: real time 30.1694
eigenvalue-minimisations : 7824
total energy-change (2. order) : 0.6715946E+02 (-0.1131204E+00)
number of electron 1376.0000118 magnetization
augmentation part 478.9426668 magnetization
Broyden mixing:
rms(total) = 0.45731E+03 rms(broyden)= 0.45731E+03
rms(prec ) = 0.46004E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2265
1.1193 0.1585 0.1585 0.1285 0.1285 0.0759 0.0290 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125004.27086525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5678.49497325
PAW double counting = 1539897.94952147 -1538756.10404268
entropy T*S EENTRO = -0.10918262
eigenvalues EBANDS = -35211.53926599
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7202.30666516 eV
energy without entropy = -7202.19748255 energy(sigma->0) = -7202.27027096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3415: real time 0.3415
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 29.3471: real time 29.3915
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5116: real time 0.5183
MIXING: cpu time 0.0150: real time 0.0150
--------------------------------------------
LOOP: cpu time 30.2639: real time 30.3150
eigenvalue-minimisations : 7856
total energy-change (2. order) :-0.6712276E+03 (-0.9772500E+01)
number of electron 1376.0000118 magnetization
augmentation part 466.7901366 magnetization
Broyden mixing:
rms(total) = 0.50768E+03 rms(broyden)= 0.50768E+03
rms(prec ) = 0.51073E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2028
1.1219 0.1592 0.1592 0.1274 0.1274 0.0765 0.0291 0.0138 0.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1126040.91982158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5679.53425139
PAW double counting = 1573228.59533160 -1572083.38510411
entropy T*S EENTRO = 0.05632930
eigenvalues EBANDS = -34850.68747334
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7873.53429009 eV
energy without entropy = -7873.59061939 energy(sigma->0) = -7873.55306652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3382: real time 0.3381
SETDIJ: cpu time 0.0479: real time 0.0480
EDDAV: cpu time 28.2843: real time 28.3286
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5160: real time 0.5224
MIXING: cpu time 0.0162: real time 0.0162
--------------------------------------------
LOOP: cpu time 29.2053: real time 29.2559
eigenvalue-minimisations : 7464
total energy-change (2. order) :-0.2517727E+01 (-0.2087790E+01)
number of electron 1376.0000119 magnetization
augmentation part 466.0743893 magnetization
Broyden mixing:
rms(total) = 0.50720E+03 rms(broyden)= 0.50720E+03
rms(prec ) = 0.51028E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1930
1.1219 0.1520 0.1520 0.1287 0.1287 0.0781 0.0629 0.0629 0.0293 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1126106.32628296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5679.69322891
PAW double counting = 1575128.36958408 -1573982.68396865
entropy T*S EENTRO = 0.01928352
eigenvalues EBANDS = -34788.39605903
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7876.05201748 eV
energy without entropy = -7876.07130100 energy(sigma->0) = -7876.05844532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3411: real time 0.3410
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 33.9300: real time 33.9732
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.5166: real time 0.5227
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 34.8531: real time 34.9024
eigenvalue-minimisations : 9568
total energy-change (2. order) :-0.4631014E+02 (-0.1581527E+00)
number of electron 1376.0000119 magnetization
augmentation part 465.4589375 magnetization
Broyden mixing:
rms(total) = 0.50726E+03 rms(broyden)= 0.50726E+03
rms(prec ) = 0.51037E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2353
1.1165 0.2406 0.2406 0.2115 0.2115 0.1690 0.1690 0.1029 0.0832 0.0294
0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1126158.00200629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5679.93985676
PAW double counting = 1574674.16885132 -1573527.39217337
entropy T*S EENTRO = 0.02177357
eigenvalues EBANDS = -34784.37065944
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7922.36216080 eV
energy without entropy = -7922.38393436 energy(sigma->0) = -7922.36941865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.3402: real time 0.3402
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 28.9214: real time 28.9631
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5102: real time 0.5160
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 29.8384: real time 29.8858
eigenvalue-minimisations : 7688
total energy-change (2. order) :-0.6368547E+03 (-0.7570907E+01)
number of electron 1376.0000122 magnetization
augmentation part 459.1125307 magnetization
Broyden mixing:
rms(total) = 0.49981E+03 rms(broyden)= 0.49981E+03
rms(prec ) = 0.50339E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2273
1.1258 0.2275 0.2275 0.2510 0.2510 0.1032 0.1697 0.1697 0.0796 0.0796
0.0294 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127579.33694533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5684.84607351
PAW double counting = 1573479.71898468 -1572314.52768927
entropy T*S EENTRO = 0.01075263
eigenvalues EBANDS = -34023.20026376
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8559.21689088 eV
energy without entropy = -8559.22764351 energy(sigma->0) = -8559.22047509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.3384: real time 0.3383
SETDIJ: cpu time 0.0461: real time 0.0462
EDDAV: cpu time 28.4725: real time 28.5125
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5137: real time 0.5199
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 29.3924: real time 29.4385
eigenvalue-minimisations : 7536
total energy-change (2. order) : 0.8316708E+02 (-0.3032422E+01)
number of electron 1376.0000125 magnetization
augmentation part 460.7720783 magnetization
Broyden mixing:
rms(total) = 0.49009E+03 rms(broyden)= 0.49009E+03
rms(prec ) = 0.49375E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
1.1289 0.2314 0.2314 0.2541 0.2541 0.1032 0.1689 0.1689 0.0824 0.0138
0.0294 0.0504 0.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127500.92692300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5684.05022552
PAW double counting = 1595469.32222814 -1594305.94478165
entropy T*S EENTRO = -0.03084566
eigenvalues EBANDS = -34015.79191006
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8476.04981005 eV
energy without entropy = -8476.01896439 energy(sigma->0) = -8476.03952816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.3389: real time 0.3388
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 29.2803: real time 29.3211
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.5131: real time 0.5207
MIXING: cpu time 0.0201: real time 0.0201
--------------------------------------------
LOOP: cpu time 30.2010: real time 30.2493
eigenvalue-minimisations : 7848
total energy-change (2. order) : 0.8278178E+02 (-0.5036644E+00)
number of electron 1376.0000124 magnetization
augmentation part 459.5817489 magnetization
Broyden mixing:
rms(total) = 0.50025E+03 rms(broyden)= 0.50025E+03
rms(prec ) = 0.50382E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2266
1.1278 0.2574 0.2574 0.2770 0.2770 0.1034 0.1881 0.1881 0.1674 0.1674
0.0835 0.0138 0.0294 0.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127521.44997221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5684.43879129
PAW double counting = 1600716.46336314 -1599551.68381670
entropy T*S EENTRO = 0.01233482
eigenvalues EBANDS = -33914.32092469
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8393.26802771 eV
energy without entropy = -8393.28036253 energy(sigma->0) = -8393.27213932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.3383: real time 0.3383
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 28.2287: real time 28.2686
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.5162: real time 0.5215
MIXING: cpu time 0.0212: real time 0.0212
--------------------------------------------
LOOP: cpu time 29.1533: real time 29.1984
eigenvalue-minimisations : 7456
total energy-change (2. order) : 0.2205216E+03 (-0.1006194E+01)
number of electron 1376.0000122 magnetization
augmentation part 458.2158513 magnetization
Broyden mixing:
rms(total) = 0.49653E+03 rms(broyden)= 0.49653E+03
rms(prec ) = 0.50019E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2227
1.1265 0.3079 0.3079 0.2686 0.2686 0.2123 0.2123 0.1034 0.1725 0.1725
0.0835 0.0138 0.0294 0.0344 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127787.80296899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5685.78923579
PAW double counting = 1626387.78339533 -1625220.30385878
entropy T*S EENTRO = -0.07010740
eigenvalues EBANDS = -33431.41433547
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8172.74644288 eV
energy without entropy = -8172.67633547 energy(sigma->0) = -8172.72307374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.3430: real time 0.3429
SETDIJ: cpu time 0.0465: real time 0.0465
EDDAV: cpu time 29.0798: real time 29.1187
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.5185: real time 0.5256
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 30.0130: real time 30.0589
eigenvalue-minimisations : 7768
total energy-change (2. order) : 0.1808234E+03 (-0.4527877E+00)
number of electron 1376.0000125 magnetization
augmentation part 458.0258557 magnetization
Broyden mixing:
rms(total) = 0.49793E+03 rms(broyden)= 0.49793E+03
rms(prec ) = 0.50157E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2550
1.1190 0.4961 0.4961 0.2919 0.2919 0.2547 0.2547 0.2211 0.2211 0.1034
0.1406 0.0837 0.0138 0.0294 0.0339 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127902.22134353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5686.58057536
PAW double counting = 1649032.72097940 -1647863.68424957
entropy T*S EENTRO = -0.06121568
eigenvalues EBANDS = -33138.52994313
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7991.92300050 eV
energy without entropy = -7991.86178482 energy(sigma->0) = -7991.90259528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3393: real time 0.3391
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 29.1098: real time 29.1482
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.5142: real time 0.5200
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 30.0354: real time 30.0795
eigenvalue-minimisations : 7752
total energy-change (2. order) : 0.1943627E+04 (-0.7568109E+01)
number of electron 1376.0000116 magnetization
augmentation part 463.7567950 magnetization
Broyden mixing:
rms(total) = 0.51319E+03 rms(broyden)= 0.51319E+03
rms(prec ) = 0.51628E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3590
1.2559 1.2559 1.0497 0.2943 0.2943 0.3598 0.3598 0.2760 0.2760 0.1034
0.2437 0.1453 0.0836 0.0138 0.0294 0.0340 0.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127153.94473091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5688.44470957
PAW double counting = 1900581.42860718 -1899405.01178067
entropy T*S EENTRO = 0.01932720
eigenvalues EBANDS = -31952.50472288
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6048.29639385 eV
energy without entropy = -6048.31572105 energy(sigma->0) = -6048.30283625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.3290: real time 0.3289
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 35.2619: real time 35.3006
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.4952: real time 0.5018
MIXING: cpu time 0.0248: real time 0.0248
--------------------------------------------
LOOP: cpu time 36.1593: real time 36.2045
eigenvalue-minimisations : 10008
total energy-change (2. order) : 0.3307068E+04 (-0.4011890E+04)
number of electron 1376.0000170 magnetization
augmentation part 515.7599506 magnetization
Broyden mixing:
rms(total) = 0.27768E+03 rms(broyden)= 0.27768E+03
rms(prec ) = 0.27838E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3396
1.2510 1.2510 1.0567 0.2943 0.2943 0.3600 0.3600 0.2761 0.2761 0.2438
0.1034 0.1453 0.0836 0.0138 0.0294 0.0340 0.0286 0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1130186.21822732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5723.52194665
PAW double counting = 9013305.49078288 -9012040.53800395
entropy T*S EENTRO = -0.01408602
eigenvalues EBANDS = -25736.74339335
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2741.22878446 eV
energy without entropy = -2741.21469844 energy(sigma->0) = -2741.22408912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3312: real time 0.3311
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 30.5180: real time 30.5609
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.5137: real time 0.5203
MIXING: cpu time 0.0262: real time 0.0262
--------------------------------------------
LOOP: cpu time 31.4374: real time 31.4867
eigenvalue-minimisations : 8312
total energy-change (2. order) :-0.5514433E+03 (-0.7442039E+03)
number of electron 1376.0000163 magnetization
augmentation part 518.1493960 magnetization
Broyden mixing:
rms(total) = 0.19323E+03 rms(broyden)= 0.19323E+03
rms(prec ) = 0.19463E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3412
1.7572 0.9435 0.9435 0.2942 0.2942 0.2768 0.2768 0.3412 0.3412 0.3133
0.1034 0.2371 0.1455 0.0836 0.0138 0.0294 0.0340 0.0286 0.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1129980.35592230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5724.33500750
PAW double counting = 9391776.28768335 -9390512.25868192
entropy T*S EENTRO = -0.00629156
eigenvalues EBANDS = -26493.94610765
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3292.67211592 eV
energy without entropy = -3292.66582436 energy(sigma->0) = -3292.67001874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.3352: real time 0.3351
SETDIJ: cpu time 0.0461: real time 0.0460
EDDAV: cpu time 31.8098: real time 31.8508
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.5095: real time 0.5158
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 32.7299: real time 32.7770
eigenvalue-minimisations : 8784
total energy-change (2. order) : 0.1760839E+04 (-0.2950822E+03)
number of electron 1376.0000110 magnetization
augmentation part 512.7872737 magnetization
Broyden mixing:
rms(total) = 0.22098E+03 rms(broyden)= 0.22098E+03
rms(prec ) = 0.22186E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
1.9573 0.8555 0.8555 0.2941 0.2941 0.4126 0.4126 0.2752 0.2752 0.3195
0.3195 0.1034 0.2375 0.1454 0.0836 0.0138 0.0294 0.0340 0.0286 0.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127546.59547284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5737.34168921
PAW double counting = 15211745.14226644-15210515.86395247
entropy T*S EENTRO = -0.01551763
eigenvalues EBANDS = -27145.11459643
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1531.83338707 eV
energy without entropy = -1531.81786944 energy(sigma->0) = -1531.82821453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.3347: real time 0.3347
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 36.0726: real time 36.1183
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4939: real time 0.5003
MIXING: cpu time 0.0288: real time 0.0288
--------------------------------------------
LOOP: cpu time 36.9787: real time 37.0308
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.1986563E+04 (-0.1889851E+04)
number of electron 1376.0000075 magnetization
augmentation part 495.9290979 magnetization
Broyden mixing:
rms(total) = 0.23679E+03 rms(broyden)= 0.23678E+03
rms(prec ) = 0.24114E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3326
1.9606 0.8532 0.8532 0.2941 0.2941 0.4149 0.4149 0.2752 0.2752 0.3208
0.3208 0.1034 0.2376 0.1454 0.0836 0.0138 0.0294 0.0340 0.0286 0.0252
0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127527.51387201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5728.84033410
PAW double counting = 15639671.91491926-15638484.16207361
entropy T*S EENTRO = -0.11721881
eigenvalues EBANDS = -29100.63059668
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3518.39631110 eV
energy without entropy = -3518.27909229 energy(sigma->0) = -3518.35723816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3337: real time 0.3337
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 29.4858: real time 29.5295
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5113: real time 0.5170
MIXING: cpu time 0.0305: real time 0.0305
--------------------------------------------
LOOP: cpu time 30.4099: real time 30.4592
eigenvalue-minimisations : 7920
total energy-change (2. order) :-0.2617877E+03 (-0.3388438E+03)
number of electron 1376.0000060 magnetization
augmentation part 481.0126495 magnetization
Broyden mixing:
rms(total) = 0.34583E+03 rms(broyden)= 0.34583E+03
rms(prec ) = 0.34939E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
1.9755 0.8480 0.8480 0.2941 0.2941 0.4207 0.4207 0.2752 0.2752 0.3243
0.3243 0.2378 0.1034 0.1454 0.0836 0.0138 0.0095 0.0340 0.0294 0.0286
0.0312 0.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127525.66289855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5728.66223322
PAW double counting = 15713274.11502998-15712088.48835780
entropy T*S EENTRO = -0.06110529
eigenvalues EBANDS = -29362.02110062
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3780.18400241 eV
energy without entropy = -3780.12289712 energy(sigma->0) = -3780.16363398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.3329: real time 0.3328
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 31.1775: real time 31.2235
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5205: real time 0.5263
MIXING: cpu time 0.0313: real time 0.0313
--------------------------------------------
LOOP: cpu time 32.1110: real time 32.1627
eigenvalue-minimisations : 8560
total energy-change (2. order) : 0.6956150E+02 (-0.2160221E+03)
number of electron 1376.0000087 magnetization
augmentation part 476.8551707 magnetization
Broyden mixing:
rms(total) = 0.41023E+03 rms(broyden)= 0.41023E+03
rms(prec ) = 0.41315E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3066
1.9756 0.8476 0.8476 0.2941 0.2941 0.4215 0.4215 0.2752 0.2752 0.3251
0.3251 0.2379 0.1034 0.1454 0.0836 0.0138 0.0116 0.0340 0.0294 0.0069
0.0286 0.0283 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127468.20680390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5728.02509569
PAW double counting = 15943613.74452042-15942432.63548191
entropy T*S EENTRO = -0.13976757
eigenvalues EBANDS = -29344.68226602
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3710.62250663 eV
energy without entropy = -3710.48273906 energy(sigma->0) = -3710.57591744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.3323: real time 0.3322
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 30.5147: real time 30.5594
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.5230: real time 0.5288
MIXING: cpu time 0.0333: real time 0.0333
--------------------------------------------
LOOP: cpu time 31.4519: real time 31.5023
eigenvalue-minimisations : 8364
total energy-change (2. order) : 0.2266458E+03 (-0.4519184E+02)
number of electron 1376.0000080 magnetization
augmentation part 473.6457473 magnetization
Broyden mixing:
rms(total) = 0.46461E+03 rms(broyden)= 0.46461E+03
rms(prec ) = 0.46728E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2952
1.9840 0.8458 0.8458 0.2941 0.2941 0.4232 0.4232 0.3256 0.3256 0.2752
0.2752 0.2379 0.1034 0.1454 0.0836 0.0153 0.0138 0.0125 0.0125 0.0340
0.0294 0.0286 0.0316 0.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127478.30936047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5728.03677429
PAW double counting = 15924502.60638233-15923321.72352061
entropy T*S EENTRO = -0.13840524
eigenvalues EBANDS = -29107.72076568
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3483.97669873 eV
energy without entropy = -3483.83829350 energy(sigma->0) = -3483.93056366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.3341: real time 0.3341
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 38.4783: real time 38.5215
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.4468: real time 0.4532
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 39.3408: real time 39.3903
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.5742178E+11 (-0.1563543E+10)
number of electron 1321.5973679 magnetization
augmentation part 313.6906808 magnetization
Broyden mixing:
rms(total) = 0.88529E+03 rms(broyden)= 0.88529E+03
rms(prec ) = 0.88585E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2827
1.9637 0.8521 0.8521 0.2941 0.2941 0.4157 0.4157 0.3247 0.3247 0.2753
0.2753 0.2378 0.1034 0.1454 0.0836 0.0138 0.0294 0.0340 0.0345 0.0286
0.0153 0.0254 0.0120 0.0120 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127443.55462246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5728.42746754
PAW double counting = 16080152.73192222-16079675.45963760
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.3031: real time 0.3031
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 37.9960: real time 38.0394
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.4493: real time 0.4568
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 38.8323: real time 38.8831
eigenvalue-minimisations : 11056
total energy-change (2. order) : 0.5742097E+11 (-0.3883551E+05)
number of electron 1435.1601535 magnetization
augmentation part 550.9720564 magnetization
Broyden mixing:
rms(total) = 0.29241E+03 rms(broyden)= 0.29240E+03
rms(prec ) = 0.29394E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
1.9383 0.8556 0.8556 0.2941 0.2941 0.4084 0.4084 0.3187 0.3187 0.2754
0.2754 0.2380 0.1454 0.1034 0.0836 0.0482 0.0340 0.0294 0.0138 0.0286
0.0177 0.0177 0.0253 0.0061 0.0112 0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127462.29823354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5610.21473265
PAW double counting = 15487423.82052680-15486240.40157628
entropy T*S EENTRO = -0.01477409
eigenvalues EBANDS = -837319.02406764
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -811794.43119543 eV
energy without entropy = -811794.41642135 energy(sigma->0) = -811794.42627074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.3542: real time 0.3540
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 33.3704: real time 33.4143
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.4525: real time 0.4587
MIXING: cpu time 0.0376: real time 0.0376
--------------------------------------------
LOOP: cpu time 34.2630: real time 34.3130
eigenvalue-minimisations : 9428
total energy-change (2. order) : 0.6003377E+06 (-0.1315695E+05)
number of electron 1411.7457834 magnetization
augmentation part 521.7196673 magnetization
Broyden mixing:
rms(total) = 0.21320E+03 rms(broyden)= 0.21320E+03
rms(prec ) = 0.21615E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2625
1.9726 0.8523 0.8523 0.2941 0.2941 0.4082 0.4082 0.3186 0.3186 0.2755
0.2755 0.2379 0.1454 0.1034 0.0836 0.0447 0.0340 0.0294 0.0286 0.0138
0.0165 0.0165 0.0253 0.0062 0.0117 0.0117 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127190.53180926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5885.42979436
PAW double counting = 15454452.48615902-15453268.60920547
entropy T*S EENTRO = -0.01977671
eigenvalues EBANDS = -237528.76179978
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211456.73444118 eV
energy without entropy = -211456.71466448 energy(sigma->0) = -211456.72784895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3539: real time 0.3538
SETDIJ: cpu time 0.0460: real time 0.0459
EDDAV: cpu time 33.2938: real time 33.3387
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4525: real time 0.4580
MIXING: cpu time 0.0392: real time 0.0392
--------------------------------------------
LOOP: cpu time 34.1882: real time 34.2385
eigenvalue-minimisations : 9368
total energy-change (2. order) :-0.4063408E+07 (-0.3905691E+07)
number of electron 1294.7626058 magnetization
augmentation part 484.9122818 magnetization
Broyden mixing:
rms(total) = 0.19040E+03 rms(broyden)= 0.19038E+03
rms(prec ) = 0.19310E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2542
1.9374 0.8589 0.8589 0.2941 0.2941 0.4072 0.4072 0.3191 0.3191 0.2755
0.2755 0.2376 0.1454 0.1034 0.0836 0.0363 0.0138 0.0340 0.0294 0.0382
0.0382 0.0286 0.0253 0.0115 0.0115 0.0170 0.0102 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1127391.44951092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5822.94667157
PAW double counting = 16340955.12974102-16339790.89804551
entropy T*S EENTRO = -0.01623252
eigenvalues EBANDS = -4300653.89494204
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4274864.91012175 eV
energy without entropy = -4274864.89388923 energy(sigma->0) = -4274864.90471091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2979: real time 0.2978
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 32.3581: real time 32.4002
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4512: real time 0.4578
MIXING: cpu time 0.0406: real time 0.0406
--------------------------------------------
LOOP: cpu time 33.1973: real time 33.2460
eigenvalue-minimisations : 9060
total energy-change (2. order) :-0.1802638E+06 (-0.1039433E+05)
number of electron 1189.3957764 magnetization
augmentation part 468.3846350 magnetization
Broyden mixing:
rms(total) = 0.22346E+03 rms(broyden)= 0.22345E+03
rms(prec ) = 0.22537E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2360
1.4145 0.8934 0.8934 0.4110 0.4110 0.2941 0.2941 0.3242 0.3242 0.2749
0.2749 0.2378 0.1034 0.1455 0.0836 0.0833 0.0833 0.0739 0.0355 0.0340
0.0294 0.0138 0.0286 0.0253 0.0164 0.0111 0.0065 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1126639.11493492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5554.62890283
PAW double counting = 16965535.34873747-16964388.15151249
entropy T*S EENTRO = 0.00297206
eigenvalues EBANDS = -4481384.67012746
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4455128.68376585 eV
energy without entropy = -4455128.68673790 energy(sigma->0) = -4455128.68475653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2928: real time 0.2927
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 27.7657: real time 27.8081
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4510: real time 0.4581
MIXING: cpu time 0.0431: real time 0.0431
--------------------------------------------
LOOP: cpu time 28.6013: real time 28.6507
eigenvalue-minimisations : 7392
total energy-change (2. order) :-0.2346441E+09 (-0.1385049E+08)
number of electron 1079.5957697 magnetization
augmentation part 435.6730210 magnetization
Broyden mixing:
rms(total) = 0.37301E+03 rms(broyden)= 0.37300E+03
rms(prec ) = 0.37598E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2255
1.1009 0.9412 0.9412 0.4341 0.4341 0.2941 0.2941 0.3228 0.3228 0.2746
0.2746 0.2371 0.1034 0.1455 0.0836 0.0883 0.0883 0.0780 0.0596 0.0596
0.0340 0.0294 0.0138 0.0286 0.0253 0.0164 0.0112 0.0065 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1124679.38233560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5325.39756056
PAW double counting = 13539805.72533074-13538722.80790054
entropy T*S EENTRO = 0.00246915
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2920: real time 0.2919
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 26.0763: real time 26.1255
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.4484: real time 0.4550
MIXING: cpu time 0.0437: real time 0.0437
--------------------------------------------
LOOP: cpu time 26.9088: real time 26.9645
eigenvalue-minimisations : 6768
total energy-change (2. order) :-0.4527555E+09 (-0.1481163E+06)
number of electron 1037.9788519 magnetization
augmentation part 427.3117503 magnetization
Broyden mixing:
rms(total) = 0.44549E+03 rms(broyden)= 0.44549E+03
rms(prec ) = 0.44861E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2219
1.0663 0.9595 0.9595 0.4207 0.4207 0.2941 0.2941 0.3179 0.3179 0.2743
0.2743 0.2345 0.1034 0.1455 0.1110 0.1110 0.0874 0.0874 0.0836 0.0841
0.0424 0.0138 0.0340 0.0294 0.0286 0.0253 0.0115 0.0115 0.0164 0.0065
0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125373.12702923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5128.77817180
PAW double counting = 12123076.62107797-12122007.82979610
entropy T*S EENTRO = 0.01823361
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2872: real time 0.2872
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 26.3522: real time 26.3973
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4494: real time 0.4552
MIXING: cpu time 0.0463: real time 0.0463
--------------------------------------------
LOOP: cpu time 27.1839: real time 27.2347
eigenvalue-minimisations : 6872
total energy-change (2. order) : 0.2095351E+09 (-0.2100097E+05)
number of electron 1044.2933479 magnetization
augmentation part 438.9859365 magnetization
Broyden mixing:
rms(total) = 0.47975E+03 rms(broyden)= 0.47975E+03
rms(prec ) = 0.48325E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
1.0681 0.9629 0.9629 0.4210 0.4210 0.2941 0.2941 0.3113 0.3113 0.2739
0.2739 0.2322 0.1034 0.1456 0.1252 0.1252 0.0859 0.0836 0.0943 0.0856
0.0856 0.0454 0.0340 0.0294 0.0138 0.0286 0.0253 0.0164 0.0112 0.0065
0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1124372.37257385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5048.17350848
PAW double counting = 10825548.89526052-10824497.98356589
entropy T*S EENTRO = 0.00757366
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2900: real time 0.2899
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 26.0618: real time 26.1083
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.4483: real time 0.4544
MIXING: cpu time 0.0469: real time 0.0469
--------------------------------------------
LOOP: cpu time 26.8953: real time 26.9478
eigenvalue-minimisations : 6752
total energy-change (2. order) :-0.7909291E+09 (-0.1201023E+09)
number of electron 1027.7395401 magnetization
augmentation part 436.8427370 magnetization
Broyden mixing:
rms(total) = 0.54798E+03 rms(broyden)= 0.54798E+03
rms(prec ) = 0.55156E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2145
0.9908 0.9908 0.9585 0.4092 0.4092 0.2941 0.2941 0.2993 0.2993 0.2730
0.2730 0.2294 0.1457 0.1034 0.1378 0.1378 0.1248 0.1248 0.0836 0.1023
0.0826 0.0826 0.0439 0.0340 0.0294 0.0138 0.0286 0.0253 0.0164 0.0112
0.0065 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1123382.17503120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5053.68878368
PAW double counting = 10650935.73443202-10649897.39274204
entropy T*S EENTRO = 0.00560593
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2867: real time 0.2867
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 25.9557: real time 25.9999
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.4502: real time 0.4561
MIXING: cpu time 0.0501: real time 0.0501
--------------------------------------------
LOOP: cpu time 26.7917: real time 26.8418
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.2067232E+09 (-0.2281259E+05)
number of electron 1006.8554685 magnetization
augmentation part 434.2911879 magnetization
Broyden mixing:
rms(total) = 0.58990E+03 rms(broyden)= 0.58990E+03
rms(prec ) = 0.59370E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2095
0.9917 0.9917 0.9526 0.4097 0.4097 0.2941 0.2941 0.2995 0.2995 0.2730
0.2730 0.2294 0.1457 0.1034 0.1422 0.1422 0.1327 0.1327 0.1036 0.0836
0.0831 0.0831 0.0439 0.0340 0.0294 0.0138 0.0286 0.0164 0.0112 0.0065
0.0115 0.0115 0.0253 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1123688.54221304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5019.85207958
PAW double counting = 9082305.13660564 -9081248.13435633
entropy T*S EENTRO = -0.00545787
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2898: real time 0.2897
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 26.0551: real time 26.0993
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4506: real time 0.4570
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 26.8962: real time 26.9466
eigenvalue-minimisations : 6752
total energy-change (2. order) :-0.3364829E+09 (-0.7764553E+09)
number of electron 941.6417906 magnetization
augmentation part 407.2185791 magnetization
Broyden mixing:
rms(total) = 0.62343E+03 rms(broyden)= 0.62342E+03
rms(prec ) = 0.62744E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2049
0.9921 0.9921 0.9442 0.4117 0.4117 0.2941 0.2941 0.2999 0.2999 0.2730
0.2730 0.2295 0.1457 0.1408 0.1408 0.1034 0.1367 0.1367 0.1058 0.0836
0.0825 0.0825 0.0440 0.0340 0.0294 0.0138 0.0286 0.0327 0.0327 0.0253
0.0164 0.0112 0.0065 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1123638.28560197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4981.73566911
PAW double counting = 8972009.66455960 -8970952.43789937
entropy T*S EENTRO = 0.02127779
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2864: real time 0.2864
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 26.1592: real time 26.2007
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.4511: real time 0.4572
MIXING: cpu time 0.0543: real time 0.0543
--------------------------------------------
LOOP: cpu time 26.9992: real time 27.0467
eigenvalue-minimisations : 6816
total energy-change (2. order) : 0.1644094E+10 (-0.1671111E+09)
number of electron 926.0133801 magnetization
augmentation part 400.4039233 magnetization
Broyden mixing:
rms(total) = 0.69322E+03 rms(broyden)= 0.69322E+03
rms(prec ) = 0.69742E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2030
0.9993 0.9993 0.8742 0.4093 0.4093 0.2941 0.2941 0.3010 0.3010 0.2736
0.2736 0.2310 0.1678 0.1678 0.1034 0.1457 0.1378 0.1378 0.0738 0.0931
0.0931 0.0836 0.0948 0.0441 0.0585 0.0585 0.0340 0.0294 0.0138 0.0286
0.0253 0.0164 0.0112 0.0065 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1123330.95630415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4868.00250792
PAW double counting = 8914820.87624632 -8913766.90495804
entropy T*S EENTRO = -0.01077925
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2882: real time 0.2881
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 27.0633: real time 27.1023
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4551: real time 0.4615
MIXING: cpu time 0.0564: real time 0.0564
--------------------------------------------
LOOP: cpu time 27.9115: real time 27.9568
eigenvalue-minimisations : 7144
total energy-change (2. order) :-0.4638069E+09 (-0.1699394E+09)
number of electron 904.5220844 magnetization
augmentation part 392.9271513 magnetization
Broyden mixing:
rms(total) = 0.77331E+03 rms(broyden)= 0.77331E+03
rms(prec ) = 0.77794E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1981
0.9987 0.9987 0.8710 0.4096 0.4096 0.2941 0.2941 0.3013 0.3013 0.2737
0.2737 0.2313 0.1627 0.1627 0.1034 0.1456 0.1421 0.1421 0.1000 0.1000
0.0836 0.0897 0.0695 0.0551 0.0445 0.0138 0.0294 0.0340 0.0495 0.0347
0.0286 0.0253 0.0115 0.0115 0.0164 0.0112 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1125020.09434702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4856.70476843
PAW double counting = 8240134.39647734 -8239103.72078951
entropy T*S EENTRO = -0.02715330
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2863: real time 0.2862
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 27.5742: real time 27.6188
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.4595: real time 0.4648
MIXING: cpu time 0.0596: real time 0.0595
--------------------------------------------
LOOP: cpu time 28.4280: real time 28.4778
eigenvalue-minimisations : 7328
total energy-change (2. order) :-0.9398490E+09 (-0.3994496E+09)
number of electron 859.4081867 magnetization
augmentation part 373.5014738 magnetization
Broyden mixing:
rms(total) = 0.73190E+03 rms(broyden)= 0.73190E+03
rms(prec ) = 0.73712E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1965
1.0019 1.0019 0.8700 0.4084 0.4084 0.2941 0.2941 0.3067 0.3067 0.2730
0.2730 0.2324 0.1473 0.1473 0.1034 0.1420 0.1420 0.1456 0.1012 0.1012
0.1076 0.1076 0.0836 0.0788 0.0788 0.0441 0.0138 0.0489 0.0340 0.0294
0.0164 0.0112 0.0065 0.0115 0.0115 0.0286 0.0253 0.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1124793.62065042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4820.96304003
PAW double counting = 8223114.46678585 -8222090.23727957
entropy T*S EENTRO = 0.01026330
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.2874: real time 0.2873
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 29.3448: real time 29.3891
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.4675: real time 0.4735
MIXING: cpu time 0.0625: real time 0.0625
--------------------------------------------
LOOP: cpu time 30.2104: real time 30.2606
eigenvalue-minimisations : 7976
total energy-change (2. order) :-0.3786630E+09 (-0.7971280E+09)
number of electron 843.5152781 magnetization
augmentation part 363.5145967 magnetization
Broyden mixing:
rms(total) = 0.72959E+03 rms(broyden)= 0.72959E+03
rms(prec ) = 0.73519E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1960
0.9993 0.9993 0.8649 0.4119 0.4119 0.2941 0.2941 0.3132 0.3132 0.2736
0.2736 0.2353 0.1765 0.1765 0.1455 0.1424 0.1424 0.1034 0.1317 0.1082
0.1126 0.1126 0.0836 0.0798 0.0798 0.0441 0.0439 0.0439 0.0138 0.0340
0.0294 0.0456 0.0286 0.0253 0.0164 0.0112 0.0065 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1124083.99751153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4742.82875908
PAW double counting = 8179929.64762055 -8178922.36783984
entropy T*S EENTRO = -0.02337200
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2840: real time 0.2840
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 31.6658: real time 31.7032
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4682: real time 0.4748
MIXING: cpu time 0.0649: real time 0.0649
--------------------------------------------
LOOP: cpu time 32.5316: real time 32.5755
eigenvalue-minimisations : 8856
total energy-change (2. order) : 0.8506251E+08 (-0.1031840E+10)
number of electron 799.3475365 magnetization
augmentation part 341.4459656 magnetization
Broyden mixing:
rms(total) = 0.69271E+03 rms(broyden)= 0.69271E+03
rms(prec ) = 0.69834E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1953
0.9927 0.9927 0.8670 0.4159 0.4159 0.2941 0.2941 0.3153 0.3153 0.2738
0.2738 0.2352 0.2004 0.2004 0.1744 0.1455 0.1358 0.1358 0.1034 0.1146
0.1146 0.0961 0.0836 0.0802 0.0802 0.0441 0.0625 0.0625 0.0621 0.0294
0.0340 0.0138 0.0286 0.0439 0.0164 0.0253 0.0112 0.0065 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1124039.43380419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4720.22915936
PAW double counting = 8086016.89567967 -8085042.78226450
entropy T*S EENTRO = -0.02531370
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2870: real time 0.2869
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 31.2289: real time 31.2712
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.4745: real time 0.4807
MIXING: cpu time 0.0681: real time 0.0681
--------------------------------------------
LOOP: cpu time 32.1073: real time 32.1557
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.1092280E+10 (-0.3731509E+09)
number of electron 823.1109597 magnetization
augmentation part 347.4699866 magnetization
Broyden mixing:
rms(total) = 0.73029E+03 rms(broyden)= 0.73029E+03
rms(prec ) = 0.73624E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1912
0.9927 0.9927 0.8647 0.4159 0.4159 0.2941 0.2941 0.3153 0.3153 0.2737
0.2737 0.2352 0.2016 0.2016 0.1783 0.1455 0.1365 0.1365 0.1034 0.1140
0.1140 0.0952 0.0836 0.0799 0.0799 0.0649 0.0649 0.0441 0.0138 0.0522
0.0164 0.0112 0.0065 0.0340 0.0294 0.0115 0.0115 0.0414 0.0286 0.0253
0.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1122578.94567349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4645.02581558
PAW double counting = 8218801.46902381 -8217834.03932298
entropy T*S EENTRO = 0.03201659
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.2872: real time 0.2871
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 32.0965: real time 32.1388
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4779: real time 0.4841
MIXING: cpu time 0.0703: real time 0.0703
--------------------------------------------
LOOP: cpu time 32.9812: real time 33.0295
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.1721667E+10 (-0.9702755E+08)
number of electron 830.8348562 magnetization
augmentation part 348.6232854 magnetization
Broyden mixing:
rms(total) = 0.77495E+03 rms(broyden)= 0.77495E+03
rms(prec ) = 0.78109E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1875
0.9928 0.9928 0.8649 0.4157 0.4157 0.2941 0.2941 0.3155 0.3155 0.2737
0.2737 0.2352 0.2017 0.2017 0.1774 0.1455 0.1364 0.1364 0.1034 0.1140
0.1140 0.0956 0.0836 0.0799 0.0799 0.0676 0.0676 0.0441 0.0138 0.0294
0.0340 0.0454 0.0454 0.0462 0.0286 0.0253 0.0115 0.0115 0.0065 0.0112
0.0154 0.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1122731.97003520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4684.76117893
PAW double counting = 8319616.12832716 -8318669.56800806
entropy T*S EENTRO = 0.04272077
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.2847: real time 0.2846
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 32.1759: real time 32.2205
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4762: real time 0.4840
MIXING: cpu time 0.0737: real time 0.0737
--------------------------------------------
LOOP: cpu time 33.0599: real time 33.1121
eigenvalue-minimisations : 9080
total energy-change (2. order) :-0.1491233E+10 (-0.4729159E+09)
number of electron 837.7024576 magnetization
augmentation part 349.7625289 magnetization
Broyden mixing:
rms(total) = 0.77111E+03 rms(broyden)= 0.77111E+03
rms(prec ) = 0.77744E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1853
0.9952 0.9952 0.8565 0.4142 0.4142 0.2941 0.2941 0.3156 0.3156 0.2738
0.2738 0.2346 0.2058 0.2058 0.1811 0.1034 0.1378 0.1378 0.1455 0.0949
0.1085 0.1085 0.0756 0.0756 0.0836 0.0800 0.0800 0.0441 0.0619 0.0619
0.0320 0.0320 0.0138 0.0340 0.0294 0.0446 0.0286 0.0253 0.0115 0.0115
0.0164 0.0065 0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1122690.69862145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4696.36168039
PAW double counting = 8289445.47455411 -8288501.27695226
entropy T*S EENTRO = 0.03066778
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.2872: real time 0.2871
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 32.3476: real time 32.3940
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.4748: real time 0.4819
MIXING: cpu time 0.0765: real time 0.0765
--------------------------------------------
LOOP: cpu time 33.2351: real time 33.2885
eigenvalue-minimisations : 9136
total energy-change (2. order) :-0.2264587E+10 (-0.1734675E+10)
number of electron 821.6461961 magnetization
augmentation part 343.5852896 magnetization
Broyden mixing:
rms(total) = 0.78599E+03 rms(broyden)= 0.78599E+03
rms(prec ) = 0.79245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1834
0.9961 0.9961 0.7837 0.4249 0.4249 0.2941 0.2941 0.3124 0.3124 0.2743
0.2743 0.2227 0.2227 0.2351 0.1688 0.1455 0.1343 0.1343 0.1034 0.1131
0.1151 0.1151 0.0954 0.0954 0.0822 0.0836 0.0816 0.0816 0.0632 0.0632
0.0441 0.0450 0.0340 0.0294 0.0138 0.0286 0.0203 0.0164 0.0112 0.0065
0.0115 0.0115 0.0253 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1122656.69820347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4706.74813233
PAW double counting = 8260944.11063735 -8260001.58141500
entropy T*S EENTRO = 0.17516887
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.2848: real time 0.2847
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 33.0292: real time 33.0726
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4808: real time 0.4886
MIXING: cpu time 0.0718: real time 0.0718
--------------------------------------------
LOOP: cpu time 33.9160: real time 33.9670
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.1429925E+09 (-0.6222041E+09)
number of electron 770.1088510 magnetization
augmentation part 319.8718552 magnetization
Broyden mixing:
rms(total) = 0.76191E+03 rms(broyden)= 0.76191E+03
rms(prec ) = 0.76805E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1694
2.2759 0.4816 0.4816 0.3229 0.2386 0.2386 0.1951 0.1951 0.2072 0.2072
0.1688 0.1688 0.1488 0.1351 0.1251 0.1251 0.0964 0.1107 0.0890 0.0890
0.0701 0.0701 0.0374 0.0678 0.0599 0.0599 0.0476 0.0220 0.0190 0.0172
0.0127 0.0062 0.0114 0.0114 0.0138 0.0381 0.0302 0.0302 0.0231 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1121363.00040527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4671.52866972
PAW double counting = 7424579.09315560 -7423643.94135857
entropy T*S EENTRO = 0.99154269
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.2846: real time 0.2846
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 33.4314: real time 33.4725
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.4920: real time 0.4999
MIXING: cpu time 0.0678: real time 0.0678
--------------------------------------------
LOOP: cpu time 34.3256: real time 34.3744
eigenvalue-minimisations : 9520
total energy-change (2. order) :-0.2209600E+10 (-0.1861833E+10)
number of electron 807.1889737 magnetization
augmentation part 321.7266940 magnetization
Broyden mixing:
rms(total) = 0.75675E+03 rms(broyden)= 0.75674E+03
rms(prec ) = 0.76327E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1745
2.2604 0.5448 0.4590 0.4590 0.2556 0.2556 0.2348 0.1747 0.1747 0.2059
0.2059 0.1431 0.1431 0.1234 0.1234 0.1578 0.1464 0.1464 0.0955 0.0876
0.0876 0.0396 0.0705 0.0705 0.0685 0.0612 0.0612 0.0205 0.0151 0.0151
0.0156 0.0058 0.0480 0.0115 0.0115 0.0138 0.0340 0.0289 0.0289 0.0246
0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1108520.04461466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4562.16932992
PAW double counting = 7964976.88366960 -7964340.95642679
entropy T*S EENTRO = 3.10598282
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.2861: real time 0.2860
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 33.4980: real time 33.5435
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.4975: real time 0.5035
MIXING: cpu time 0.0705: real time 0.0705
--------------------------------------------
LOOP: cpu time 34.4022: real time 34.4536
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.5762655E+10 (-0.9133726E+08)
number of electron 864.6773123 magnetization
augmentation part 324.6717770 magnetization
Broyden mixing:
rms(total) = 0.25470E+03 rms(broyden)= 0.25469E+03
rms(prec ) = 0.26844E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1726
2.2548 0.5380 0.4503 0.4503 0.2580 0.2580 0.1730 0.1730 0.2016 0.2016
0.2110 0.2110 0.1425 0.1425 0.1255 0.1255 0.1443 0.1443 0.0954 0.0916
0.0916 0.0940 0.0940 0.0358 0.0739 0.0571 0.0571 0.0235 0.0155 0.0155
0.0152 0.0059 0.0499 0.0475 0.0114 0.0114 0.0138 0.0324 0.0301 0.0301
0.0233 0.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1102674.76040513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4629.97087052
PAW double counting = 10703428.43402851-10702970.59343450
entropy T*S EENTRO = 0.93826940
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.2864: real time 0.2864
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 34.9774: real time 35.0192
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4938: real time 0.5005
MIXING: cpu time 0.0736: real time 0.0736
--------------------------------------------
LOOP: cpu time 35.8811: real time 35.9295
eigenvalue-minimisations : 10120
total energy-change (2. order) : 0.7444307E+09 (-0.6994437E+08)
number of electron 881.6346916 magnetization
augmentation part 303.8329373 magnetization
Broyden mixing:
rms(total) = 0.20751E+03 rms(broyden)= 0.20751E+03
rms(prec ) = 0.22111E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1726
2.2495 0.5390 0.4526 0.4526 0.2691 0.2691 0.1691 0.1691 0.2072 0.2072
0.2055 0.1433 0.1433 0.1680 0.1639 0.1639 0.1194 0.1194 0.1306 0.1306
0.0957 0.0850 0.0850 0.0823 0.0823 0.0403 0.0704 0.0539 0.0539 0.0204
0.0154 0.0154 0.0154 0.0058 0.0470 0.0115 0.0115 0.0138 0.0353 0.0235
0.0290 0.0290 0.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1103926.75982359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4743.12790856
PAW double counting = 11013442.86215980-11013316.38849684
entropy T*S EENTRO = 3.08890841
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.2860: real time 0.2859
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 33.6693: real time 33.7077
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4892: real time 0.4955
MIXING: cpu time 0.0771: real time 0.0771
--------------------------------------------
LOOP: cpu time 34.5715: real time 34.6161
eigenvalue-minimisations : 9640
total energy-change (2. order) :-0.2018682E+10 (-0.2589933E+09)
number of electron 846.3666994 magnetization
augmentation part 306.1072812 magnetization
Broyden mixing:
rms(total) = 0.21000E+03 rms(broyden)= 0.20999E+03
rms(prec ) = 0.22437E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1783
2.2500 0.5433 0.4380 0.4380 0.2974 0.2974 0.2312 0.2312 0.2258 0.2258
0.1995 0.1995 0.1688 0.1688 0.1460 0.1460 0.1593 0.1593 0.1233 0.1233
0.0969 0.1145 0.0913 0.0913 0.0736 0.0736 0.0631 0.0631 0.0628 0.0315
0.0315 0.0464 0.0170 0.0170 0.0124 0.0062 0.0114 0.0114 0.0138 0.0330
0.0330 0.0228 0.0267 0.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1103516.84580977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4768.24248819
PAW double counting = 10619132.09937527-10618892.12833508
entropy T*S EENTRO = 0.31668431
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.2868: real time 0.2867
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 34.1180: real time 34.1608
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4953: real time 0.5021
MIXING: cpu time 0.0720: real time 0.0720
--------------------------------------------
LOOP: cpu time 35.0221: real time 35.0714
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.1195691E+10 (-0.1167333E+10)
number of electron 868.6383554 magnetization
augmentation part 310.4797451 magnetization
Broyden mixing:
rms(total) = 0.21289E+03 rms(broyden)= 0.21289E+03
rms(prec ) = 0.22712E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2169
2.2562 1.8871 0.3931 0.3931 0.3029 0.3029 0.2713 0.2713 0.2757 0.1560
0.1560 0.1774 0.1774 0.1253 0.1253 0.1806 0.1644 0.1116 0.1116 0.0947
0.0947 0.0584 0.0674 0.0674 0.0726 0.0309 0.0309 0.0524 0.0465 0.0465
0.0188 0.0171 0.0113 0.0065 0.0119 0.0119 0.0173 0.0235 0.0276 0.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1103663.36220129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4725.24969074
PAW double counting = 10116750.88518314-10116563.37068978
entropy T*S EENTRO = -0.36662583
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.2888: real time 0.2887
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 32.8852: real time 32.9290
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4922: real time 0.4988
MIXING: cpu time 0.0680: real time 0.0680
--------------------------------------------
LOOP: cpu time 33.7832: real time 33.8336
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.1834277E+09 (-0.2100720E+09)
number of electron 843.1888263 magnetization
augmentation part 288.0121751 magnetization
Broyden mixing:
rms(total) = 0.19557E+03 rms(broyden)= 0.19557E+03
rms(prec ) = 0.21272E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
2.3338 2.3338 0.5294 0.4291 0.4291 0.3170 0.3170 0.2878 0.2878 0.2623
0.1582 0.1582 0.1770 0.1770 0.1888 0.1263 0.1263 0.1595 0.1108 0.1108
0.0934 0.0934 0.0602 0.0670 0.0670 0.0734 0.0526 0.0465 0.0465 0.0298
0.0262 0.0186 0.0186 0.0120 0.0064 0.0119 0.0119 0.0174 0.0235 0.0275
0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1106099.50456297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4815.95011234
PAW double counting = 1050724.82486721 -1050886.92069368
entropy T*S EENTRO = 2.31549584
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.2839: real time 0.2838
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 33.4160: real time 33.4573
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4871: real time 0.4943
MIXING: cpu time 0.0702: real time 0.0702
--------------------------------------------
LOOP: cpu time 34.3067: real time 34.3551
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.2046652E+10 (-0.1706542E+10)
number of electron 849.6775913 magnetization
augmentation part 296.0752038 magnetization
Broyden mixing:
rms(total) = 0.20606E+03 rms(broyden)= 0.20606E+03
rms(prec ) = 0.22413E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2515
2.3443 2.3443 0.6703 0.6703 0.3376 0.3376 0.2842 0.2842 0.3181 0.3181
0.3083 0.2542 0.1675 0.1675 0.1350 0.1662 0.1130 0.1363 0.1363 0.1177
0.1177 0.0899 0.0899 0.0599 0.0599 0.0732 0.0633 0.0633 0.0544 0.0450
0.0450 0.0189 0.0141 0.0141 0.0151 0.0062 0.0119 0.0119 0.0174 0.0231
0.0320 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1102324.64088616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4779.66807751
PAW double counting = 985622.57008997 -986120.25194289
entropy T*S EENTRO = 1.68435435
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.2878: real time 0.2877
SETDIJ: cpu time 0.0460: real time 0.0459
EDDAV: cpu time 33.4810: real time 33.5270
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4888: real time 0.4963
MIXING: cpu time 0.0737: real time 0.0737
--------------------------------------------
LOOP: cpu time 34.3807: real time 34.4339
eigenvalue-minimisations : 9564
total energy-change (2. order) :-0.6608694E+08 (-0.3281351E+10)
number of electron 862.6141330 magnetization
augmentation part 298.0172641 magnetization
Broyden mixing:
rms(total) = 0.22175E+03 rms(broyden)= 0.22175E+03
rms(prec ) = 0.24067E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2517
2.3513 2.3513 0.6623 0.6623 0.3395 0.3395 0.3680 0.3680 0.3325 0.2410
0.2406 0.2406 0.1600 0.1600 0.1833 0.1833 0.1772 0.1676 0.1162 0.1162
0.1095 0.1095 0.0768 0.0926 0.0926 0.0695 0.0695 0.0748 0.0257 0.0257
0.0543 0.0441 0.0441 0.0187 0.0167 0.0107 0.0064 0.0120 0.0120 0.0175
0.0245 0.0264 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1100977.41405194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4793.24405480
PAW double counting = 1032842.29440426 -1033387.07818908
entropy T*S EENTRO = 1.53919419
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 0.2869: real time 0.2868
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 33.4776: real time 33.5189
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4901: real time 0.4966
MIXING: cpu time 0.0773: real time 0.0773
--------------------------------------------
LOOP: cpu time 34.3814: real time 34.4290
eigenvalue-minimisations : 9568
total energy-change (2. order) : 0.2104096E+10 (-0.9375736E+09)
number of electron 837.4410708 magnetization
augmentation part 289.3326754 magnetization
Broyden mixing:
rms(total) = 0.22701E+03 rms(broyden)= 0.22701E+03
rms(prec ) = 0.24692E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2599
2.3781 2.3781 0.6543 0.6543 0.4294 0.4294 0.4072 0.4072 0.2798 0.2798
0.3243 0.2480 0.2480 0.1522 0.1527 0.1527 0.1924 0.1640 0.1599 0.1599
0.1029 0.1169 0.1169 0.0953 0.0953 0.0593 0.0593 0.0737 0.0654 0.0654
0.0542 0.0454 0.0454 0.0189 0.0154 0.0136 0.0136 0.0060 0.0119 0.0119
0.0175 0.0233 0.0274 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1102448.80787397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4805.40838940
PAW double counting = 1005627.13108007 -1006111.26506260
entropy T*S EENTRO = 3.63669480
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.2864: real time 0.2864
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 33.5480: real time 33.5918
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 33.8838: real time 33.9275
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.1053158E+10 (-0.2513608E+07)
number of electron 837.4410708 magnetization
augmentation part 289.3326754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5736.06895790
Ewald energy TEWEN = 958574.43591307
-Hartree energ DENC = -1101894.41030301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4781.98234260
PAW double counting = 1036312.45750433 -1036864.07325658
entropy T*S EENTRO = 3.58215996
eigenvalues EBANDS = ******************
atomic energy EATOM = 181882.76732569
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
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)
1-129.5058 2 -54.6654 3 -99.3840 4 -96.8360 5 -74.2110
6-124.9237 7-144.3734 8 -49.7070 9-108.5445 10-114.9733
11 -67.0852 12-146.1038 13-132.0025 14 -60.6505 15-104.7224
16 -78.8923 17 -64.1743 18-157.2515 19-127.5099 20 -52.3768
21-105.8929 22-106.9955 23 -77.1338 24-129.5221 25-122.5781
26 -49.0538 27-118.2454 28 -96.5769 29 -78.6452 30-131.2615
31-146.3312 32 -57.1396 33-118.6360 34-106.2934 35 -67.6296
36-128.3867 37-135.5953 38 -51.9993 39-112.8684 40 -95.0119
41 -83.1460 42-134.8340 43-125.9129 44 -50.4999 45-100.8392
46 -53.0470 47 -69.7810 48-126.0986 49-137.2366 50 -57.9337
51-111.2630 52 -77.8252 53 -76.9282 54-131.6457 55-139.3968
56 -56.1802 57-100.3301 58 -29.0693 59 -65.9040 60-130.1887
61-139.6866 62 -53.2232 63-108.9798 64 -51.6144 65 -74.5344
66-119.8033 67-134.5973 68 -54.1135 69 -99.5141 70 -50.1842
71 -65.3165 72-132.0334 73-124.7800 74 -62.5041 75-102.0810
76 -49.4758 77 -73.3669 78-118.7869 79-126.7855 80 -58.5480
81 -97.6791 82 -43.2360 83 -77.5626 84 -76.7870 85-140.6824
86 -58.8146 87-100.9490 88 -50.4123 89 -62.5740 90-128.3958
91-138.1974 92 -57.6372 93-101.8266 94 -36.3799 95 -68.3971
96-134.6777 97-145.5284 98-118.0341 99-105.5772 100-167.4894
101-155.5140 102 -79.3033 103 -75.9648
E-fermi : 0.1832 XC(G=0): -4.8641 alpha+bet : -9.2732
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
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10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
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202 -1.5458 2.00000
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206 -1.4140 2.00000
207 -1.4011 2.00000
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210 -1.3273 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 0.4897: real time 0.4972
FORLOC: cpu time 0.2978: real time 0.2978
FORNL : cpu time 2.6332: real time 2.6358
STRESS: cpu time 8.2662: real time 8.2683
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 4083 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------