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 2021.09.27 22:04:31
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 Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
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
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
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 Sn_d 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (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 0.082 0.084 0.200- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.267 0.252 0.804- 38 2.59 43 2.61 14 2.82 19 2.83 55 2.85 7 2.92 26 3.00 67 3.02
3 0.082 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.249 0.251 0.472- 5 2.71 17 2.71 41 2.71 53 2.71 3 2.71 15 2.71 39 2.71 51 2.71
5 0.082 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.249 0.251 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 47 2.71 23 2.71 59 2.71
7 0.076 0.090 0.744- 74 2.56 82 2.64 106 2.71 10 2.71 34 2.77 67 2.81 2 2.92 98 2.92
8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 1 2.71 13 2.71 37 2.71 49 2.71
9 0.082 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.249 0.251 0.690- 43 2.64 7 2.71 11 2.71 23 2.71 47 2.71 59 2.71 19 2.80 55 2.89
11 0.082 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71
12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 5 2.71 17 2.71 41 2.71 53 2.71
13 0.082 0.418 0.200- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.205 0.545 0.805- 19 2.19 86 2.59 55 2.80 2 2.82 31 2.90
15 0.082 0.418 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.249 0.584 0.472- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 27 2.71 63 2.71
17 0.082 0.418 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 23 2.71 59 2.71 35 2.71 71 2.71
19 0.097 0.433 0.749- 14 2.19 22 2.63 94 2.79 10 2.80 74 2.80 2 2.83 86 2.84 82 2.95
55 3.02 31 3.05 91 3.05
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 25 2.71 61 2.71
21 0.082 0.418 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.249 0.584 0.690- 55 2.60 19 2.63 23 2.71 59 2.71 35 2.71 71 2.71 31 2.82
23 0.082 0.418 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 29 2.71 65 2.71
25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.069 0.098 0.868- 67 2.73 74 2.79 2 3.00 98 3.00
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.918 0.472- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 27 2.71 63 2.71
29 0.082 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.918 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.071 0.756 0.746- 86 2.44 98 2.62 106 2.65 94 2.70 34 2.77 22 2.82 14 2.90 67 2.92
19 3.05
32 0.249 0.918 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 25 2.71 61 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.918 0.690- 11 2.71 47 2.71 35 2.71 71 2.71 7 2.77 31 2.77 43 2.77
35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 2.71
36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 29 2.71 65 2.71
37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.541 0.225 0.805- 43 2.44 62 2.59 2 2.59 79 2.84 55 2.93 91 3.02 109 3.19
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71 12 2.71
42 0.582 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.411 0.096 0.745- 38 2.44 2 2.61 10 2.64 46 2.70 34 2.77 70 2.83 62 2.92 67 2.94
79 3.05
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.582 0.251 0.690- 43 2.70 47 2.71 59 2.71 83 2.71 95 2.71 79 2.79 55 2.87 91 2.98
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.582 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.606 0.561 0.761- 58 2.08 109 2.09 55 2.13 103 2.13 91 2.27
51 0.416 0.418 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.582 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.418 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.582 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.417 0.444 0.745- 50 2.13 58 2.59 22 2.60 14 2.80 2 2.85 46 2.87 10 2.89 38 2.93
19 3.02
56 0.582 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.418 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.582 0.584 0.690- 50 2.08 103 2.58 55 2.59 59 2.71 95 2.71 71 2.71 107 2.71
59 0.416 0.418 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.582 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71
61 0.416 0.751 0.200- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.622 0.962 0.805- 79 2.19 38 2.59 98 2.80 103 2.81 43 2.92
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71
64 0.582 0.918 0.472- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.582 0.918 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.231 0.934 0.810- 26 2.73 7 2.81 31 2.92 43 2.94 98 3.00 2 3.02
68 0.582 0.918 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.582 0.918 0.690- 103 2.60 79 2.63 47 2.71 83 2.71 71 2.71 107 2.71 43 2.83
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
72 0.582 0.918 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.749 0.084 0.200- 68 2.71 104 2.71 44 2.71 80 2.71
74 0.924 0.243 0.798- 91 2.28 7 2.56 26 2.79 79 2.80 19 2.80
75 0.749 0.084 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 40 2.71 76 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.734 0.070 0.749- 62 2.19 70 2.63 46 2.79 106 2.80 74 2.80 98 2.83 38 2.84 82 2.94
103 3.02 91 3.04 43 3.05
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71
82 0.916 0.251 0.690- 7 2.64 91 2.70 11 2.71 23 2.71 83 2.71 95 2.71 79 2.94 19 2.95
83 0.749 0.084 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 44 2.71 80 2.71
86 0.941 0.625 0.805- 31 2.44 14 2.59 98 2.59 19 2.84 103 2.92 91 3.02 109 3.20
87 0.749 0.418 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.418 0.418- 52 2.71 88 2.71 40 2.71 76 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71
91 0.776 0.390 0.758- 50 2.27 74 2.28 82 2.70 46 2.98 94 2.98 109 2.98 38 3.02 86 3.02
79 3.04 19 3.05
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 0.418 0.309- 60 2.71 96 2.71 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71 80 2.71
94 0.916 0.584 0.690- 31 2.70 23 2.71 35 2.71 95 2.71 107 2.71 19 2.79 103 2.87 91 2.98
95 0.749 0.418 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.200- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.914 0.900 0.804- 86 2.59 31 2.62 62 2.80 79 2.83 103 2.85 7 2.92 26 3.00 67 3.00
99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 52 2.71 64 2.71 88 2.71 100 2.71
100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.749 0.751 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 96 2.71 72 2.71 108 2.71
102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.722 0.749 0.745- 50 2.13 58 2.58 70 2.60 62 2.81 98 2.85 94 2.87 106 2.89 86 2.92
79 3.02
104 0.916 0.918 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 56 2.71 68 2.71 92 2.71 104 2.71
106 0.916 0.918 0.690- 31 2.65 7 2.71 11 2.71 35 2.71 83 2.71 107 2.71 79 2.80 103 2.89
107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 54 2.71 66 2.71 90 2.71 102 2.71
108 0.916 0.918 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.622 0.543 0.833- 50 2.09 91 2.98 38 3.19 86 3.20
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082376380 0.084277500 0.200419540
0.266920260 0.252048530 0.804050160
0.082376380 0.084277500 0.526771790
0.249043050 0.250944170 0.472380370
0.082376380 0.084277500 0.417988960
0.249043050 0.250944170 0.581163200
0.076497070 0.090017590 0.743989910
0.249043050 0.250944170 0.254814080
0.082376380 0.084277500 0.309206130
0.249043050 0.250944170 0.689946030
0.082376380 0.084277500 0.635554620
0.249043050 0.250944170 0.363597540
0.082376380 0.417610840 0.200419540
0.204681390 0.545318550 0.805156150
0.082376380 0.417610840 0.526771790
0.249043050 0.584277500 0.472380370
0.082376380 0.417610840 0.417988960
0.249043050 0.584277500 0.581163200
0.096552180 0.432907480 0.748718350
0.249043050 0.584277500 0.254814080
0.082376380 0.417610840 0.309206130
0.249043050 0.584277500 0.689946030
0.082376380 0.417610840 0.635554620
0.249043050 0.584277500 0.363597540
0.082376380 0.750944170 0.200419540
0.069292400 0.097607530 0.868365130
0.082376380 0.750944170 0.526771790
0.249043050 0.917610840 0.472380370
0.082376380 0.750944170 0.417988960
0.249043050 0.917610840 0.581163200
0.070862620 0.755846290 0.745638970
0.249043050 0.917610840 0.254814080
0.082376380 0.750944170 0.309206130
0.249043050 0.917610840 0.689946030
0.082376380 0.750944170 0.635554620
0.249043050 0.917610840 0.363597540
0.415709720 0.084277500 0.200419540
0.541396560 0.225336600 0.805194860
0.415709720 0.084277500 0.526771790
0.582376380 0.250944170 0.472380370
0.415709720 0.084277500 0.417988960
0.582376380 0.250944170 0.581163200
0.410665810 0.096481420 0.745495190
0.582376380 0.250944170 0.254814080
0.415709720 0.084277500 0.309206130
0.582376380 0.250944170 0.689946030
0.415709720 0.084277500 0.635554620
0.582376380 0.250944170 0.363597540
0.415709720 0.417610840 0.200419540
0.605753290 0.560522100 0.761422220
0.415709720 0.417610840 0.526771790
0.582376380 0.584277500 0.472380370
0.415709720 0.417610840 0.417988960
0.582376380 0.584277500 0.581163200
0.417275020 0.444454280 0.745427320
0.582376380 0.584277500 0.254814080
0.415709720 0.417610840 0.309206130
0.582376380 0.584277500 0.689946030
0.415709720 0.417610840 0.635554620
0.582376380 0.584277500 0.363597540
0.415709720 0.750944170 0.200419540
0.622343780 0.962335730 0.805257210
0.415709720 0.750944170 0.526771790
0.582376380 0.917610840 0.472380370
0.415709720 0.750944170 0.417988960
0.582376380 0.917610840 0.581163200
0.231032100 0.933659950 0.810293770
0.582376380 0.917610840 0.254814080
0.415709720 0.750944170 0.309206130
0.582376380 0.917610840 0.689946030
0.415709720 0.750944170 0.635554620
0.582376380 0.917610840 0.363597540
0.749043050 0.084277500 0.200419540
0.923982160 0.242609870 0.798270870
0.749043050 0.084277500 0.526771790
0.915709720 0.250944170 0.472380370
0.749043050 0.084277500 0.417988960
0.915709720 0.250944170 0.581163200
0.734032390 0.070341310 0.748592450
0.915709720 0.250944170 0.254814080
0.749043050 0.084277500 0.309206130
0.915709720 0.250944170 0.689946030
0.749043050 0.084277500 0.635554620
0.915709720 0.250944170 0.363597540
0.749043050 0.417610840 0.200419540
0.941106730 0.625250130 0.805197840
0.749043050 0.417610840 0.526771790
0.915709720 0.584277500 0.472380370
0.749043050 0.417610840 0.417988960
0.915709720 0.584277500 0.581163200
0.776293100 0.390234830 0.758037210
0.915709720 0.584277500 0.254814080
0.749043050 0.417610840 0.309206130
0.915709720 0.584277500 0.689946030
0.749043050 0.417610840 0.635554620
0.915709720 0.584277500 0.363597540
0.749043050 0.750944170 0.200419540
0.913914380 0.899949110 0.804216550
0.749043050 0.750944170 0.526771790
0.915709720 0.917610840 0.472380370
0.749043050 0.750944170 0.417988960
0.915709720 0.917610840 0.581163200
0.722220880 0.749044600 0.745353010
0.915709720 0.917610840 0.254814080
0.749043050 0.750944170 0.309206130
0.915709720 0.917610840 0.689946030
0.749043050 0.750944170 0.635554620
0.915709720 0.917610840 0.363597540
0.621753970 0.543173850 0.833433620
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
----------------------------------------------------------------------------------------
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 0.000001 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
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 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 = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 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
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= -0.202E-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 = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 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 = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
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 153
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 : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 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
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08237638 0.08427750 0.20041954
0.26692026 0.25204853 0.80405016
0.08237638 0.08427750 0.52677179
0.24904305 0.25094417 0.47238037
0.08237638 0.08427750 0.41798896
0.24904305 0.25094417 0.58116320
0.07649707 0.09001759 0.74398991
0.24904305 0.25094417 0.25481408
0.08237638 0.08427750 0.30920613
0.24904305 0.25094417 0.68994603
0.08237638 0.08427750 0.63555462
0.24904305 0.25094417 0.36359754
0.08237638 0.41761084 0.20041954
0.20468139 0.54531855 0.80515615
0.08237638 0.41761084 0.52677179
0.24904305 0.58427750 0.47238037
0.08237638 0.41761084 0.41798896
0.24904305 0.58427750 0.58116320
0.09655218 0.43290748 0.74871835
0.24904305 0.58427750 0.25481408
0.08237638 0.41761084 0.30920613
0.24904305 0.58427750 0.68994603
0.08237638 0.41761084 0.63555462
0.24904305 0.58427750 0.36359754
0.08237638 0.75094417 0.20041954
0.06929240 0.09760753 0.86836513
0.08237638 0.75094417 0.52677179
0.24904305 0.91761084 0.47238037
0.08237638 0.75094417 0.41798896
0.24904305 0.91761084 0.58116320
0.07086262 0.75584629 0.74563897
0.24904305 0.91761084 0.25481408
0.08237638 0.75094417 0.30920613
0.24904305 0.91761084 0.68994603
0.08237638 0.75094417 0.63555462
0.24904305 0.91761084 0.36359754
0.41570972 0.08427750 0.20041954
0.54139656 0.22533660 0.80519486
0.41570972 0.08427750 0.52677179
0.58237638 0.25094417 0.47238037
0.41570972 0.08427750 0.41798896
0.58237638 0.25094417 0.58116320
0.41066581 0.09648142 0.74549519
0.58237638 0.25094417 0.25481408
0.41570972 0.08427750 0.30920613
0.58237638 0.25094417 0.68994603
0.41570972 0.08427750 0.63555462
0.58237638 0.25094417 0.36359754
0.41570972 0.41761084 0.20041954
0.60575329 0.56052210 0.76142222
0.41570972 0.41761084 0.52677179
0.58237638 0.58427750 0.47238037
0.41570972 0.41761084 0.41798896
0.58237638 0.58427750 0.58116320
0.41727502 0.44445428 0.74542732
0.58237638 0.58427750 0.25481408
0.41570972 0.41761084 0.30920613
0.58237638 0.58427750 0.68994603
0.41570972 0.41761084 0.63555462
0.58237638 0.58427750 0.36359754
0.41570972 0.75094417 0.20041954
0.62234378 0.96233573 0.80525721
0.41570972 0.75094417 0.52677179
0.58237638 0.91761084 0.47238037
0.41570972 0.75094417 0.41798896
0.58237638 0.91761084 0.58116320
0.23103210 0.93365995 0.81029377
0.58237638 0.91761084 0.25481408
0.41570972 0.75094417 0.30920613
0.58237638 0.91761084 0.68994603
0.41570972 0.75094417 0.63555462
0.58237638 0.91761084 0.36359754
0.74904305 0.08427750 0.20041954
0.92398216 0.24260987 0.79827087
0.74904305 0.08427750 0.52677179
0.91570972 0.25094417 0.47238037
0.74904305 0.08427750 0.41798896
0.91570972 0.25094417 0.58116320
0.73403239 0.07034131 0.74859245
0.91570972 0.25094417 0.25481408
0.74904305 0.08427750 0.30920613
0.91570972 0.25094417 0.68994603
0.74904305 0.08427750 0.63555462
0.91570972 0.25094417 0.36359754
0.74904305 0.41761084 0.20041954
0.94110673 0.62525013 0.80519784
0.74904305 0.41761084 0.52677179
0.91570972 0.58427750 0.47238037
0.74904305 0.41761084 0.41798896
0.91570972 0.58427750 0.58116320
0.77629310 0.39023483 0.75803721
0.91570972 0.58427750 0.25481408
0.74904305 0.41761084 0.30920613
0.91570972 0.58427750 0.68994603
0.74904305 0.41761084 0.63555462
0.91570972 0.58427750 0.36359754
0.74904305 0.75094417 0.20041954
0.91391438 0.89994911 0.80421655
0.74904305 0.75094417 0.52677179
0.91570972 0.91761084 0.47238037
0.74904305 0.75094417 0.41798896
0.91570972 0.91761084 0.58116320
0.72222088 0.74904460 0.74535301
0.91570972 0.91761084 0.25481408
0.74904305 0.75094417 0.30920613
0.91570972 0.91761084 0.68994603
0.74904305 0.75094417 0.63555462
0.91570972 0.91761084 0.36359754
0.62175397 0.54317385 0.83343362
position of ions in cartesian coordinates (Angst):
0.77406283 0.79192701 5.77073994
2.50815893 2.36841434 23.15125747
0.77406283 0.79192701 15.16749818
2.34017287 2.35803704 13.60138971
0.77406283 0.79192701 12.03528152
2.34017287 2.35803704 16.73360637
0.71881696 0.84586469 21.42192468
2.34017287 2.35803704 7.33693825
0.77406283 0.79192701 8.90306486
2.34017287 2.35803704 19.86582303
0.77406283 0.79192701 18.29971484
2.34017287 2.35803704 10.46917305
0.77406283 3.92414708 5.77073994
1.92332143 5.12417301 23.18310257
0.77406283 3.92414708 15.16749818
2.34017287 5.49025701 13.60138971
0.77406283 3.92414708 12.03528152
2.34017287 5.49025701 16.73360637
0.90726801 4.06788440 21.55807207
2.34017287 5.49025701 7.33693825
0.77406283 3.92414708 8.90306486
2.34017287 5.49025701 19.86582303
0.77406283 3.92414708 18.29971484
2.34017287 5.49025701 10.46917305
0.77406283 7.05636704 5.77073994
0.65111712 0.91718477 25.00309770
0.77406283 7.05636704 15.16749818
2.34017287 8.62247708 13.60138971
0.77406283 7.05636704 12.03528152
2.34017287 8.62247708 16.73360637
0.66587195 7.10243060 21.46940655
2.34017287 8.62247708 7.33693825
0.77406283 7.05636704 8.90306486
2.34017287 8.62247708 19.86582303
0.77406283 7.05636704 18.29971484
2.34017287 8.62247708 10.46917305
3.90628290 0.79192701 5.77073994
5.08731940 2.11741142 23.18421716
3.90628290 0.79192701 15.16749818
5.47239283 2.35803704 13.60138971
3.90628290 0.79192701 12.03528152
5.47239283 2.35803704 16.73360637
3.85888699 0.90660310 21.46526665
5.47239283 2.35803704 7.33693825
3.90628290 0.79192701 8.90306486
5.47239283 2.35803704 19.86582303
3.90628290 0.79192701 18.29971484
5.47239283 2.35803704 10.46917305
3.90628290 3.92414708 5.77073994
5.69205771 5.26703560 21.92385841
3.90628290 3.92414708 15.16749818
5.47239283 5.49025701 13.60138971
3.90628290 3.92414708 12.03528152
5.47239283 5.49025701 16.73360637
3.92099149 4.17638575 21.46331245
5.47239283 5.49025701 7.33693825
3.90628290 3.92414708 8.90306486
5.47239283 5.49025701 19.86582303
3.90628290 3.92414708 18.29971484
5.47239283 5.49025701 10.46917305
3.90628290 7.05636704 5.77073994
5.84795290 9.04274166 23.18601242
3.90628290 7.05636704 15.16749818
5.47239283 8.62247708 13.60138971
3.90628290 7.05636704 12.03528152
5.47239283 8.62247708 16.73360637
2.17093009 8.77328511 23.33103161
5.47239283 8.62247708 7.33693825
3.90628290 7.05636704 8.90306486
5.47239283 8.62247708 19.86582303
3.90628290 7.05636704 18.29971484
5.47239283 8.62247708 10.46917305
7.03850287 0.79192701 5.77073994
8.68234620 2.27972246 22.98485264
7.03850287 0.79192701 15.16749818
8.60461290 2.35803704 13.60138971
7.03850287 0.79192701 12.03528152
8.60461290 2.35803704 16.73360637
6.89745280 0.66097337 21.55444699
8.60461290 2.35803704 7.33693825
7.03850287 0.79192701 8.90306486
8.60461290 2.35803704 19.86582303
7.03850287 0.79192701 18.29971484
8.60461290 2.35803704 10.46917305
7.03850287 3.92414708 5.77073994
8.84325997 5.87526289 23.18430297
7.03850287 3.92414708 15.16749818
8.60461290 5.49025701 13.60138971
7.03850287 3.92414708 12.03528152
8.60461290 5.49025701 16.73360637
7.29456232 3.66690402 21.82639280
8.60461290 5.49025701 7.33693825
7.03850287 3.92414708 8.90306486
8.60461290 5.49025701 19.86582303
7.03850287 3.92414708 18.29971484
8.60461290 5.49025701 10.46917305
7.03850287 7.05636704 5.77073994
8.58774270 8.45651580 23.15604839
7.03850287 7.05636704 15.16749818
8.60461290 8.62247708 13.60138971
7.03850287 7.05636704 12.03528152
8.60461290 8.62247708 16.73360637
6.78646405 7.03851743 21.46117282
8.60461290 8.62247708 7.33693825
7.03850287 7.05636704 8.90306486
8.60461290 8.62247708 19.86582303
7.03850287 7.05636704 18.29971484
8.60461290 8.62247708 10.46917305
5.84241066 5.10401999 23.99730425
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
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 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 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 435979. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22826. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1201
Maximum index for augmentation-charges 621 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0245: real time 0.0245
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2811: real time 0.2810
SETDIJ: cpu time 0.0927: real time 0.0927
EDDAV: cpu time 156.3763: real time 156.4758
DOS: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 156.7621: real time 156.8614
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.1301424E+05 (-0.7066927E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -666115.26453503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.58241053
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.02012672
eigenvalues EBANDS = -12526.19723485
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13014.23894597 eV
energy without entropy = 13014.21881926 energy(sigma->0) = 13014.23223707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 135.5355: real time 135.6172
DOS: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 135.5409: real time 135.6226
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.1352251E+05 (-0.1303133E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -666115.26453503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.58241053
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00784274
eigenvalues EBANDS = -26048.69505662
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.27115977 eV
energy without entropy = -508.27900252 energy(sigma->0) = -508.27377402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 165.1318: real time 165.2109
DOS: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 165.1385: real time 165.2176
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.6804119E+03 (-0.6471230E+03)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -666115.26453503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.58241053
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.11400010
eigenvalues EBANDS = -26728.98513444
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1188.68308044 eV
energy without entropy = -1188.56908034 energy(sigma->0) = -1188.64508041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 152.9262: real time 152.9894
DOS: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 152.9320: real time 152.9952
eigenvalue-minimisations : 9184
total energy-change (2. order) :-0.3061438E+02 (-0.2938402E+02)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -666115.26453503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.58241053
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.18505485
eigenvalues EBANDS = -26759.52846240
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1219.29746315 eV
energy without entropy = -1219.11240829 energy(sigma->0) = -1219.23577820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 167.5102: real time 167.5661
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7367: real time 0.7461
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 168.2640: real time 168.3292
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.1880806E+01 (-0.1842421E+01)
number of electron 1526.0004225 magnetization
augmentation part 255.0035935 magnetization
Broyden mixing:
rms(total) = 0.15186E+02 rms(broyden)= 0.15176E+02
rms(prec ) = 0.15650E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -666115.26453503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.58241053
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.17947382
eigenvalues EBANDS = -26761.41484977
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1221.17826948 eV
energy without entropy = -1220.99879566 energy(sigma->0) = -1221.11844488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0978: real time 0.0977
EDDAV: cpu time 176.8999: real time 176.9551
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.7422: real time 0.7528
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 177.9757: real time 178.0414
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.7363896E+03 (-0.2949611E+03)
number of electron 1526.0006528 magnetization
augmentation part 269.6980582 magnetization
Broyden mixing:
rms(total) = 0.18585E+02 rms(broyden)= 0.18579E+02
rms(prec ) = 0.33484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4000
0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -669093.00499031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7168.53883410
PAW double counting = 175441.40441620 -173732.13842402
entropy T*S EENTRO = -0.00844955
eigenvalues EBANDS = -24186.38879137
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.56791947 eV
energy without entropy = -1957.55946991 energy(sigma->0) = -1957.56510295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2293: real time 0.2293
SETDIJ: cpu time 0.0904: real time 0.0904
EDDAV: cpu time 167.9718: real time 168.0334
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7471: real time 0.7563
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 169.0571: real time 169.1279
eigenvalue-minimisations : 10384
total energy-change (2. order) : 0.3350575E+03 (-0.9040397E+03)
number of electron 1526.0007525 magnetization
augmentation part 278.4431632 magnetization
Broyden mixing:
rms(total) = 0.15676E+02 rms(broyden)= 0.15671E+02
rms(prec ) = 0.30884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
1.2314 0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -663821.14599682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.44664392
PAW double counting = 177762.39488420 -176064.38035886
entropy T*S EENTRO = 0.00799022
eigenvalues EBANDS = -29109.86308138
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1622.51043323 eV
energy without entropy = -1622.51842345 energy(sigma->0) = -1622.51309664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2315: real time 0.2315
SETDIJ: cpu time 0.1009: real time 0.1008
EDDAV: cpu time 174.2541: real time 174.3278
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7513: real time 0.7604
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 175.3592: real time 175.4421
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.1872385E+04 (-0.1735843E+04)
number of electron 1526.0008461 magnetization
augmentation part 291.1897824 magnetization
Broyden mixing:
rms(total) = 0.24175E+02 rms(broyden)= 0.24169E+02
rms(prec ) = 0.53824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
1.4321 0.1289 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -663145.86238424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.31671105
PAW double counting = 186480.12528005 -184800.35071513
entropy T*S EENTRO = 0.00369133
eigenvalues EBANDS = -31637.15755161
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3494.89548307 eV
energy without entropy = -3494.89917440 energy(sigma->0) = -3494.89671352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2387: real time 0.2387
SETDIJ: cpu time 0.0965: real time 0.0965
EDDAV: cpu time 170.2312: real time 170.3220
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.7844: real time 0.7947
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 171.3711: real time 171.4721
eigenvalue-minimisations : 10456
total energy-change (2. order) : 0.2330500E+04 (-0.4927524E+03)
number of electron 1526.0005713 magnetization
augmentation part 272.8614028 magnetization
Broyden mixing:
rms(total) = 0.73271E+01 rms(broyden)= 0.73110E+01
rms(prec ) = 0.11572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
1.9319 0.4268 0.1188 0.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -664363.93643166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7167.67890622
PAW double counting = 194885.05163364 -193202.14624307
entropy T*S EENTRO = 0.06893249
eigenvalues EBANDS = -28095.14193950
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1164.39565639 eV
energy without entropy = -1164.46458889 energy(sigma->0) = -1164.41863389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2209: real time 0.2209
SETDIJ: cpu time 0.0957: real time 0.0957
EDDAV: cpu time 171.7084: real time 171.8160
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7256: real time 0.7352
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 172.7712: real time 172.8883
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.5284293E+02 (-0.2620234E+03)
number of electron 1526.0004850 magnetization
augmentation part 270.3181900 magnetization
Broyden mixing:
rms(total) = 0.75559E+01 rms(broyden)= 0.75493E+01
rms(prec ) = 0.10356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5826
2.0112 0.4717 0.2370 0.1237 0.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665176.80483486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.56968337
PAW double counting = 203900.09340683 -202256.60308587
entropy T*S EENTRO = -0.00940749
eigenvalues EBANDS = -27284.51383337
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1217.23858591 eV
energy without entropy = -1217.22917842 energy(sigma->0) = -1217.23545008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2736: real time 0.2736
SETDIJ: cpu time 0.1129: real time 0.1128
EDDAV: cpu time 163.6739: real time 163.7383
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7174: real time 0.7264
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 164.7970: real time 164.8704
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.7062496E+02 (-0.8716743E+02)
number of electron 1526.0004748 magnetization
augmentation part 267.4710237 magnetization
Broyden mixing:
rms(total) = 0.51957E+01 rms(broyden)= 0.51896E+01
rms(prec ) = 0.58144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
1.9074 0.3570 0.3570 0.0692 0.1220 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665032.77416819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7152.50312133
PAW double counting = 204641.41767663 -203014.07449182
entropy T*S EENTRO = 0.08331141
eigenvalues EBANDS = -27337.79855775
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146.61362290 eV
energy without entropy = -1146.69693432 energy(sigma->0) = -1146.64139338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2043: real time 0.2042
SETDIJ: cpu time 0.1139: real time 0.1139
EDDAV: cpu time 162.6175: real time 162.6794
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.7430: real time 0.7512
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 163.6989: real time 163.7690
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.8850252E+01 (-0.1499864E+02)
number of electron 1526.0004581 magnetization
augmentation part 267.9717514 magnetization
Broyden mixing:
rms(total) = 0.44804E+01 rms(broyden)= 0.44789E+01
rms(prec ) = 0.51683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4795
1.7927 0.4327 0.4327 0.0693 0.1225 0.2534 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -664837.45140085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.25400191
PAW double counting = 202161.29289648 -200544.33294473
entropy T*S EENTRO = 0.03661675
eigenvalues EBANDS = -27510.59202557
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1137.76337053 eV
energy without entropy = -1137.79998728 energy(sigma->0) = -1137.77557612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1928: real time 0.1928
SETDIJ: cpu time 0.0994: real time 0.0994
EDDAV: cpu time 155.9807: real time 156.0403
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7059: real time 0.7172
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 156.9978: real time 157.0687
eigenvalue-minimisations : 9456
total energy-change (2. order) :-0.2023307E+01 (-0.2921133E+01)
number of electron 1526.0004609 magnetization
augmentation part 268.6479787 magnetization
Broyden mixing:
rms(total) = 0.41719E+01 rms(broyden)= 0.41708E+01
rms(prec ) = 0.46039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4769
1.6902 0.5707 0.5707 0.3124 0.3124 0.0693 0.1228 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -664793.43184562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7146.69200903
PAW double counting = 199738.34882671 -198128.54235997
entropy T*S EENTRO = -0.01242662
eigenvalues EBANDS = -27546.87036662
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1139.78667761 eV
energy without entropy = -1139.77425099 energy(sigma->0) = -1139.78253541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2117: real time 0.2117
SETDIJ: cpu time 0.0783: real time 0.0783
EDDAV: cpu time 154.6144: real time 154.6821
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.9313: real time 0.9397
MIXING: cpu time 0.0118: real time 0.0119
--------------------------------------------
LOOP: cpu time 155.8526: real time 155.9287
eigenvalue-minimisations : 9376
total energy-change (2. order) : 0.4890147E+01 (-0.4726371E+00)
number of electron 1526.0004570 magnetization
augmentation part 268.9598805 magnetization
Broyden mixing:
rms(total) = 0.36751E+01 rms(broyden)= 0.36749E+01
rms(prec ) = 0.38330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
1.6465 0.6915 0.6915 0.2972 0.2879 0.2879 0.0693 0.1229 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -664858.73119314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7144.49946212
PAW double counting = 197451.24131807 -195847.33892774
entropy T*S EENTRO = 0.02425678
eigenvalues EBANDS = -27468.62093204
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1134.89653046 eV
energy without entropy = -1134.92078725 energy(sigma->0) = -1134.90461606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1827: real time 0.1827
SETDIJ: cpu time 0.0910: real time 0.0909
EDDAV: cpu time 155.3969: real time 155.4617
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7704: real time 0.7798
MIXING: cpu time 0.0140: real time 0.0141
--------------------------------------------
LOOP: cpu time 156.4613: real time 156.5355
eigenvalue-minimisations : 9424
total energy-change (2. order) : 0.8752142E+00 (-0.8450226E-01)
number of electron 1526.0004570 magnetization
augmentation part 269.1332752 magnetization
Broyden mixing:
rms(total) = 0.34255E+01 rms(broyden)= 0.34255E+01
rms(prec ) = 0.35667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
1.5143 1.1911 1.1911 0.4021 0.4021 0.3024 0.3024 0.0693 0.1229 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -664867.16359280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7143.39384122
PAW double counting = 196263.39280634 -194662.61485466
entropy T*S EENTRO = 0.04349454
eigenvalues EBANDS = -27455.10249643
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1134.02131631 eV
energy without entropy = -1134.06481084 energy(sigma->0) = -1134.03581448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1989: real time 0.1989
SETDIJ: cpu time 0.0991: real time 0.0991
EDDAV: cpu time 149.6631: real time 149.7215
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.8995: real time 0.9098
MIXING: cpu time 0.0159: real time 0.0159
--------------------------------------------
LOOP: cpu time 150.8836: real time 150.9522
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.1886302E+01 (-0.2716410E+00)
number of electron 1526.0004537 magnetization
augmentation part 269.8230744 magnetization
Broyden mixing:
rms(total) = 0.25236E+01 rms(broyden)= 0.25235E+01
rms(prec ) = 0.26828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
1.6941 1.6941 1.3366 0.5304 0.5304 0.3168 0.3168 0.0693 0.1229 0.2539
0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -664885.58817728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.61399687
PAW double counting = 191709.79135435 -190123.52123231
entropy T*S EENTRO = 0.08767365
eigenvalues EBANDS = -27415.54811505
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1132.13501429 eV
energy without entropy = -1132.22268794 energy(sigma->0) = -1132.16423884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1925: real time 0.1924
SETDIJ: cpu time 0.0811: real time 0.0810
EDDAV: cpu time 150.1567: real time 150.2164
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7138: real time 0.7228
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 151.1657: real time 151.2343
eigenvalue-minimisations : 9096
total energy-change (2. order) : 0.2200745E+01 (-0.1039687E+01)
number of electron 1526.0004587 magnetization
augmentation part 270.9899635 magnetization
Broyden mixing:
rms(total) = 0.12895E+01 rms(broyden)= 0.12891E+01
rms(prec ) = 0.14815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
1.9119 1.9119 1.1644 0.5934 0.5934 0.3981 0.0693 0.2980 0.2980 0.1229
0.1725 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -664998.51010570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7129.94968135
PAW double counting = 184675.81862833 -183117.44051340
entropy T*S EENTRO = 0.05300394
eigenvalues EBANDS = -27263.83444911
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1129.93426910 eV
energy without entropy = -1129.98727304 energy(sigma->0) = -1129.95193708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2050: real time 0.2049
SETDIJ: cpu time 0.0847: real time 0.0847
EDDAV: cpu time 153.8527: real time 153.9361
DOS: cpu time 0.0113: real time 0.0113
CHARGE: cpu time 0.8750: real time 0.8844
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 155.0484: real time 155.1411
eigenvalue-minimisations : 9280
total energy-change (2. order) : 0.1455014E+01 (-0.4188830E+00)
number of electron 1526.0004601 magnetization
augmentation part 271.4827421 magnetization
Broyden mixing:
rms(total) = 0.81921E+00 rms(broyden)= 0.81851E+00
rms(prec ) = 0.98804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
2.0565 2.0565 0.9104 0.9104 0.8087 0.4050 0.4050 0.3032 0.3032 0.0693
0.1229 0.1718 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665048.91564620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.51426130
PAW double counting = 181557.06697404 -180014.09933486
entropy T*S EENTRO = 0.03129289
eigenvalues EBANDS = -27192.10628768
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1128.47925504 eV
energy without entropy = -1128.51054793 energy(sigma->0) = -1128.48968600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2085: real time 0.2084
SETDIJ: cpu time 0.0916: real time 0.0916
EDDAV: cpu time 154.9410: real time 154.9922
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7611: real time 0.7845
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 156.0303: real time 156.1050
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.2525588E+00 (-0.3231147E+00)
number of electron 1526.0004634 magnetization
augmentation part 272.0785875 magnetization
Broyden mixing:
rms(total) = 0.10722E+01 rms(broyden)= 0.10715E+01
rms(prec ) = 0.11935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
1.9587 1.9587 1.2128 1.2128 0.6773 0.5502 0.0693 0.4403 0.1229 0.3244
0.3244 0.2787 0.1720 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665107.89899431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.50980323
PAW double counting = 179375.00261699 -177846.70598756
entropy T*S EENTRO = 0.00650570
eigenvalues EBANDS = -27114.67524335
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1128.73181381 eV
energy without entropy = -1128.73831951 energy(sigma->0) = -1128.73398238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2141: real time 0.2141
SETDIJ: cpu time 0.2910: real time 0.2909
EDDAV: cpu time 149.0500: real time 149.1224
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.9317: real time 0.9401
MIXING: cpu time 0.0207: real time 0.0207
--------------------------------------------
LOOP: cpu time 150.5124: real time 150.5931
eigenvalue-minimisations : 8824
total energy-change (2. order) : 0.5663389E+00 (-0.1764729E+00)
number of electron 1526.0004620 magnetization
augmentation part 271.9501167 magnetization
Broyden mixing:
rms(total) = 0.61694E+00 rms(broyden)= 0.61622E+00
rms(prec ) = 0.78828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
2.0559 1.8639 1.5511 1.5511 0.7271 0.6158 0.6158 0.0693 0.1229 0.3343
0.3343 0.2914 0.2914 0.1720 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665093.25465509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.45554907
PAW double counting = 180642.38879770 -179112.19565282
entropy T*S EENTRO = 0.00928487
eigenvalues EBANDS = -27131.59828407
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1128.16547486 eV
energy without entropy = -1128.17475974 energy(sigma->0) = -1128.16856982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2210: real time 0.2209
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 157.0498: real time 157.1268
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6986: real time 0.7214
MIXING: cpu time 0.0223: real time 0.0223
--------------------------------------------
LOOP: cpu time 158.0799: real time 158.1795
eigenvalue-minimisations : 9552
total energy-change (2. order) : 0.9023758E-01 (-0.1129971E+00)
number of electron 1526.0004609 magnetization
augmentation part 271.8640353 magnetization
Broyden mixing:
rms(total) = 0.41134E+00 rms(broyden)= 0.41100E+00
rms(prec ) = 0.47985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.5977 1.6184 1.6184 1.5577 0.6858 0.6858 0.6513 0.0693 0.1229 0.3589
0.3589 0.3062 0.3062 0.1720 0.2593 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665129.56973847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.00730273
PAW double counting = 181591.15981428 -180060.57037985
entropy T*S EENTRO = 0.06021527
eigenvalues EBANDS = -27096.19193673
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1128.07523728 eV
energy without entropy = -1128.13545256 energy(sigma->0) = -1128.09530904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2076: real time 0.2076
SETDIJ: cpu time 0.0786: real time 0.0785
EDDAV: cpu time 138.9168: real time 138.9760
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6875: real time 0.6959
MIXING: cpu time 0.0197: real time 0.0196
--------------------------------------------
LOOP: cpu time 139.9145: real time 139.9819
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.1524622E+00 (-0.3600294E-01)
number of electron 1526.0004609 magnetization
augmentation part 271.7431341 magnetization
Broyden mixing:
rms(total) = 0.29106E+00 rms(broyden)= 0.29101E+00
rms(prec ) = 0.31843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.6773 1.6079 1.6079 1.6244 0.7379 0.7379 0.6515 0.0693 0.4076 0.4076
0.1229 0.3203 0.3203 0.2814 0.2814 0.1720 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665153.03658350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.49740072
PAW double counting = 182136.02755588 -180604.52422970
entropy T*S EENTRO = 0.04510461
eigenvalues EBANDS = -27073.96150860
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.92277510 eV
energy without entropy = -1127.96787971 energy(sigma->0) = -1127.93780997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1629: real time 0.1628
SETDIJ: cpu time 0.0525: real time 0.0525
EDDAV: cpu time 141.3032: real time 141.3604
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6665: real time 0.6822
MIXING: cpu time 0.0188: real time 0.0188
--------------------------------------------
LOOP: cpu time 142.2084: real time 142.2812
eigenvalue-minimisations : 9352
total energy-change (2. order) : 0.2816115E-02 (-0.1148672E-01)
number of electron 1526.0004611 magnetization
augmentation part 271.7065496 magnetization
Broyden mixing:
rms(total) = 0.27037E+00 rms(broyden)= 0.27034E+00
rms(prec ) = 0.31050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
2.8584 1.6802 1.6802 1.7411 0.9420 0.9420 0.7097 0.5080 0.5080 0.0693
0.1229 0.3256 0.3256 0.2955 0.2955 0.1720 0.2060 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665168.16004511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.57859412
PAW double counting = 182161.97003617 -180630.30030205
entropy T*S EENTRO = 0.03805493
eigenvalues EBANDS = -27059.07578253
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.91995899 eV
energy without entropy = -1127.95801392 energy(sigma->0) = -1127.93264397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1664: real time 0.1664
SETDIJ: cpu time 0.0645: real time 0.0645
EDDAV: cpu time 141.5847: real time 141.6285
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7887: real time 0.7978
MIXING: cpu time 0.0181: real time 0.0181
--------------------------------------------
LOOP: cpu time 142.6278: real time 142.6806
eigenvalue-minimisations : 9296
total energy-change (2. order) : 0.4771513E-02 (-0.1479143E-01)
number of electron 1526.0004609 magnetization
augmentation part 271.6775194 magnetization
Broyden mixing:
rms(total) = 0.24448E+00 rms(broyden)= 0.24443E+00
rms(prec ) = 0.27905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
3.0095 1.7309 1.7309 1.5609 1.0847 1.0847 0.7663 0.5743 0.5743 0.0693
0.1229 0.3459 0.3459 0.3137 0.3137 0.1720 0.2648 0.2068 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665192.69031476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.77629940
PAW double counting = 182171.55370774 -180639.23314026
entropy T*S EENTRO = 0.04957387
eigenvalues EBANDS = -27035.40079894
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.91518748 eV
energy without entropy = -1127.96476134 energy(sigma->0) = -1127.93171210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1695: real time 0.1695
SETDIJ: cpu time 0.0649: real time 0.0649
EDDAV: cpu time 141.4242: real time 141.4809
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6935: real time 0.7009
MIXING: cpu time 0.0202: real time 0.0202
--------------------------------------------
LOOP: cpu time 142.3775: real time 142.4415
eigenvalue-minimisations : 9312
total energy-change (2. order) : 0.4900369E-01 (-0.1080576E-01)
number of electron 1526.0004604 magnetization
augmentation part 271.5907095 magnetization
Broyden mixing:
rms(total) = 0.12924E+00 rms(broyden)= 0.12912E+00
rms(prec ) = 0.16534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
3.0214 1.7237 1.7237 1.5177 1.5177 0.8867 0.8867 0.6354 0.6354 0.0693
0.1229 0.3865 0.3865 0.3142 0.3142 0.1720 0.2827 0.2827 0.2063 0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665203.62533140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.37786892
PAW double counting = 182617.71938159 -181083.54316334
entropy T*S EENTRO = 0.05410290
eigenvalues EBANDS = -27026.87852794
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.86618379 eV
energy without entropy = -1127.92028669 energy(sigma->0) = -1127.88421809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1732: real time 0.1732
SETDIJ: cpu time 0.0915: real time 0.0915
EDDAV: cpu time 147.6195: real time 147.6708
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6996: real time 0.7146
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 148.6160: real time 148.6823
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.1373470E-01 (-0.3908907E-02)
number of electron 1526.0004604 magnetization
augmentation part 271.5387147 magnetization
Broyden mixing:
rms(total) = 0.86857E-01 rms(broyden)= 0.86813E-01
rms(prec ) = 0.10606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
3.2149 1.7440 1.7440 1.8334 1.1750 1.1750 0.7300 0.7300 0.6236 0.0693
0.4438 0.4438 0.1229 0.1720 0.3198 0.3198 0.3121 0.3121 0.2663 0.2066
0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665222.73591206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.63208302
PAW double counting = 182768.75254928 -181233.65978840
entropy T*S EENTRO = 0.05481964
eigenvalues EBANDS = -27008.92568605
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85244909 eV
energy without entropy = -1127.90726873 energy(sigma->0) = -1127.87072230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3023: real time 0.3023
SETDIJ: cpu time 0.0645: real time 0.0645
EDDAV: cpu time 143.9158: real time 143.9763
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.7058: real time 0.7142
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 145.0190: real time 145.0879
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.4986938E-02 (-0.8519516E-03)
number of electron 1526.0004605 magnetization
augmentation part 271.5388277 magnetization
Broyden mixing:
rms(total) = 0.60522E-01 rms(broyden)= 0.60508E-01
rms(prec ) = 0.71806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
3.3591 1.7289 1.7289 1.4473 1.4123 1.4123 0.8589 0.8589 0.7071 0.5142
0.5142 0.0693 0.1229 0.3742 0.3742 0.3152 0.3152 0.1720 0.2815 0.2815
0.2065 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665229.67711161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.58022024
PAW double counting = 182706.59566547 -181171.65163809
entropy T*S EENTRO = 0.05123564
eigenvalues EBANDS = -27001.77531928
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.84746215 eV
energy without entropy = -1127.89869780 energy(sigma->0) = -1127.86454070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2273: real time 0.2274
SETDIJ: cpu time 0.1222: real time 0.1222
EDDAV: cpu time 153.9945: real time 154.0640
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.7027: real time 0.7119
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 155.0877: real time 155.1664
eigenvalue-minimisations : 9424
total energy-change (2. order) : 0.2785629E-03 (-0.4320650E-03)
number of electron 1526.0004604 magnetization
augmentation part 271.5396938 magnetization
Broyden mixing:
rms(total) = 0.45543E-01 rms(broyden)= 0.45534E-01
rms(prec ) = 0.53822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8131
3.2047 1.7139 1.7139 1.8830 1.8830 1.1480 1.1480 0.8206 0.8206 0.6032
0.6032 0.0693 0.4185 0.4185 0.1229 0.3172 0.3172 0.1720 0.3311 0.2894
0.2743 0.2065 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665235.86121215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.58270960
PAW double counting = 182712.03852826 -181177.06719149
entropy T*S EENTRO = 0.05090401
eigenvalues EBANDS = -26995.62040730
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.84718359 eV
energy without entropy = -1127.89808760 energy(sigma->0) = -1127.86415159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.3321: real time 0.3321
SETDIJ: cpu time 0.0739: real time 0.0739
EDDAV: cpu time 154.4578: real time 154.5236
DOS: cpu time 0.0076: real time 0.0076
CHARGE: cpu time 0.7345: real time 0.7430
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 155.6397: real time 155.7139
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.2507037E-02 (-0.5768536E-03)
number of electron 1526.0004604 magnetization
augmentation part 271.5338005 magnetization
Broyden mixing:
rms(total) = 0.48521E-01 rms(broyden)= 0.48515E-01
rms(prec ) = 0.55930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
3.1049 2.2227 2.2227 1.7275 1.7275 1.2448 1.2448 0.8145 0.8145 0.6147
0.6147 0.0693 0.4359 0.4359 0.1229 0.3174 0.3174 0.3401 0.1720 0.2065
0.2913 0.2219 0.2631 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665241.66936358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.62324143
PAW double counting = 182743.86537299 -181208.72731818
entropy T*S EENTRO = 0.05149353
eigenvalues EBANDS = -26990.02260228
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.84969063 eV
energy without entropy = -1127.90118415 energy(sigma->0) = -1127.86685514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2186
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 153.3128: real time 153.3937
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7315: real time 0.7410
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 154.3809: real time 154.4711
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.4835366E-03 (-0.3591127E-03)
number of electron 1526.0004605 magnetization
augmentation part 271.5323061 magnetization
Broyden mixing:
rms(total) = 0.36347E-01 rms(broyden)= 0.36342E-01
rms(prec ) = 0.41244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
3.4882 2.1397 2.1397 1.7280 1.7280 1.2565 1.2565 0.9209 0.7628 0.7628
0.5563 0.0693 0.4478 0.4478 0.1229 0.3633 0.3633 0.3162 0.3162 0.1720
0.2829 0.2829 0.2065 0.2219 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665249.10949980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.62633058
PAW double counting = 182734.59886709 -181199.42689201
entropy T*S EENTRO = 0.05134876
eigenvalues EBANDS = -26982.61981427
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85017416 eV
energy without entropy = -1127.90152293 energy(sigma->0) = -1127.86729042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.3713: real time 0.3712
SETDIJ: cpu time 0.1134: real time 0.1133
EDDAV: cpu time 156.4313: real time 156.5126
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.9885: real time 0.9990
MIXING: cpu time 0.0369: real time 0.0369
--------------------------------------------
LOOP: cpu time 157.9473: real time 158.0389
eigenvalue-minimisations : 9328
total energy-change (2. order) :-0.5482831E-03 (-0.1797449E-03)
number of electron 1526.0004605 magnetization
augmentation part 271.5393034 magnetization
Broyden mixing:
rms(total) = 0.21875E-01 rms(broyden)= 0.21867E-01
rms(prec ) = 0.25852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
3.9807 1.9774 1.9494 1.9494 1.7178 1.7178 1.1315 1.1315 0.7866 0.7866
0.5360 0.5137 0.5137 0.0693 0.1229 0.4079 0.3658 0.3167 0.3167 0.1720
0.3065 0.2903 0.2749 0.2065 0.2219 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665254.55590884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.57859584
PAW double counting = 182679.10139332 -181144.08209862
entropy T*S EENTRO = 0.05037950
eigenvalues EBANDS = -26976.97256913
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85072245 eV
energy without entropy = -1127.90110195 energy(sigma->0) = -1127.86751562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2250: real time 0.2250
SETDIJ: cpu time 0.0856: real time 0.0855
EDDAV: cpu time 158.2449: real time 158.3373
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7329: real time 0.7416
MIXING: cpu time 0.0552: real time 0.0552
--------------------------------------------
LOOP: cpu time 159.3490: real time 159.4500
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.1124579E-02 (-0.1480706E-03)
number of electron 1526.0004606 magnetization
augmentation part 271.5477174 magnetization
Broyden mixing:
rms(total) = 0.12433E-01 rms(broyden)= 0.12419E-01
rms(prec ) = 0.14298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
4.0495 2.3311 2.0712 2.0712 1.7155 1.7155 1.1469 1.1469 0.8185 0.8185
0.5632 0.5292 0.5292 0.0693 0.1229 0.4298 0.3783 0.3171 0.3171 0.1720
0.3332 0.2964 0.2728 0.2728 0.2065 0.2219 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665259.82288625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.53343112
PAW double counting = 182621.04400800 -181086.17148871
entropy T*S EENTRO = 0.04953409
eigenvalues EBANDS = -26971.51393076
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85184703 eV
energy without entropy = -1127.90138112 energy(sigma->0) = -1127.86835839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.4873: real time 0.4873
SETDIJ: cpu time 0.0864: real time 0.0864
EDDAV: cpu time 155.9821: real time 156.0503
DOS: cpu time 0.0105: real time 0.0105
CHARGE: cpu time 0.7735: real time 0.7861
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 157.3772: real time 157.4579
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.9283722E-03 (-0.5611147E-04)
number of electron 1526.0004606 magnetization
augmentation part 271.5493960 magnetization
Broyden mixing:
rms(total) = 0.92901E-02 rms(broyden)= 0.92870E-02
rms(prec ) = 0.10317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
3.6936 2.8208 2.1693 2.1693 1.7215 1.7215 1.1700 1.1700 0.8437 0.8437
0.6405 0.5506 0.5506 0.0693 0.1229 0.3961 0.3961 0.3972 0.3795 0.3166
0.3166 0.1720 0.2853 0.2795 0.2065 0.2618 0.2220 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665262.19038238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.53190009
PAW double counting = 182610.87708415 -181076.00718213
entropy T*S EENTRO = 0.04981974
eigenvalues EBANDS = -26969.14350036
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85277540 eV
energy without entropy = -1127.90259514 energy(sigma->0) = -1127.86938198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.4508: real time 0.4507
SETDIJ: cpu time 0.0885: real time 0.0885
EDDAV: cpu time 137.9001: real time 137.9691
DOS: cpu time 0.0074: real time 0.0074
CHARGE: cpu time 0.7410: real time 0.7519
MIXING: cpu time 0.0376: real time 0.0376
--------------------------------------------
LOOP: cpu time 139.2260: real time 139.3058
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.9833360E-03 (-0.2164461E-04)
number of electron 1526.0004606 magnetization
augmentation part 271.5477402 magnetization
Broyden mixing:
rms(total) = 0.47490E-02 rms(broyden)= 0.47469E-02
rms(prec ) = 0.56718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
4.3298 2.8609 2.7092 1.7242 1.7242 1.5395 1.5395 1.0230 1.0230 0.7736
0.7280 0.7280 0.5660 0.5660 0.0693 0.4537 0.4537 0.1229 0.3532 0.3532
0.3168 0.3168 0.1720 0.2845 0.2789 0.2065 0.2621 0.2219 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665264.49887114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.54385835
PAW double counting = 182623.11649812 -181088.21650423
entropy T*S EENTRO = 0.04962663
eigenvalues EBANDS = -26966.87785196
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85375874 eV
energy without entropy = -1127.90338537 energy(sigma->0) = -1127.87030095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1993: real time 0.1993
SETDIJ: cpu time 0.0952: real time 0.0952
EDDAV: cpu time 141.2356: real time 141.3062
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7553: real time 0.7671
MIXING: cpu time 0.0368: real time 0.0368
--------------------------------------------
LOOP: cpu time 142.3293: real time 142.4116
eigenvalue-minimisations : 8216
total energy-change (2. order) :-0.7999072E-03 (-0.2331944E-04)
number of electron 1526.0004606 magnetization
augmentation part 271.5465826 magnetization
Broyden mixing:
rms(total) = 0.60474E-02 rms(broyden)= 0.60453E-02
rms(prec ) = 0.71012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
4.5680 3.1641 2.4299 1.7233 1.7233 1.6187 1.6187 1.0835 1.0835 0.9046
0.8022 0.8022 0.5758 0.5758 0.0693 0.4606 0.4606 0.1229 0.3773 0.3773
0.3167 0.3167 0.1720 0.3384 0.2871 0.2767 0.2065 0.2617 0.2219 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665267.63507687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.55192021
PAW double counting = 182632.58911498 -181097.68305975
entropy T*S EENTRO = 0.04942781
eigenvalues EBANDS = -26963.75637050
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85455864 eV
energy without entropy = -1127.90398645 energy(sigma->0) = -1127.87103458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2076: real time 0.2076
SETDIJ: cpu time 0.1130: real time 0.1130
EDDAV: cpu time 129.5614: real time 129.6266
DOS: cpu time 0.0106: real time 0.0106
CHARGE: cpu time 0.6859: real time 0.6945
MIXING: cpu time 0.0429: real time 0.0429
--------------------------------------------
LOOP: cpu time 130.6221: real time 130.6958
eigenvalue-minimisations : 7400
total energy-change (2. order) :-0.1612574E-03 (-0.7788879E-05)
number of electron 1526.0004606 magnetization
augmentation part 271.5471106 magnetization
Broyden mixing:
rms(total) = 0.48788E-02 rms(broyden)= 0.48781E-02
rms(prec ) = 0.59468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
4.7451 3.4049 2.5732 1.7246 1.7246 1.6577 1.4357 1.4357 1.0117 1.0117
0.8009 0.8009 0.5833 0.5833 0.0693 0.4790 0.4790 0.1229 0.3963 0.3963
0.1720 0.3169 0.3169 0.3286 0.3286 0.2065 0.2813 0.2813 0.2617 0.2219
0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665268.65387024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.54554680
PAW double counting = 182626.52438823 -181091.63897135
entropy T*S EENTRO = 0.04940726
eigenvalues EBANDS = -26962.71070608
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85471990 eV
energy without entropy = -1127.90412716 energy(sigma->0) = -1127.87118899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2129: real time 0.2129
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 121.0409: real time 121.1184
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6987: real time 0.7073
MIXING: cpu time 0.0702: real time 0.0702
--------------------------------------------
LOOP: cpu time 122.1124: real time 122.1984
eigenvalue-minimisations : 6656
total energy-change (2. order) :-0.1605744E-03 (-0.4810076E-05)
number of electron 1526.0004606 magnetization
augmentation part 271.5488502 magnetization
Broyden mixing:
rms(total) = 0.36118E-02 rms(broyden)= 0.36108E-02
rms(prec ) = 0.44784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
5.3123 3.6066 2.6948 1.7249 1.7249 1.6339 1.6339 1.5563 1.0407 1.0407
0.8051 0.8051 0.6081 0.0693 0.5575 0.5135 0.5135 0.1229 0.4329 0.4329
0.1720 0.3168 0.3168 0.3469 0.3469 0.2065 0.2845 0.2796 0.2627 0.2594
0.2219 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665269.44158515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.53559727
PAW double counting = 182618.62547036 -181083.77448406
entropy T*S EENTRO = 0.04937242
eigenvalues EBANDS = -26961.87873680
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85488047 eV
energy without entropy = -1127.90425290 energy(sigma->0) = -1127.87133795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2809: real time 0.2813
SETDIJ: cpu time 0.1244: real time 0.1244
EDDAV: cpu time 116.3862: real time 116.4806
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.8095: real time 0.8197
MIXING: cpu time 0.0449: real time 0.0449
--------------------------------------------
LOOP: cpu time 117.6534: real time 117.7582
eigenvalue-minimisations : 6184
total energy-change (2. order) :-0.1474094E-03 (-0.3855378E-05)
number of electron 1526.0004606 magnetization
augmentation part 271.5497470 magnetization
Broyden mixing:
rms(total) = 0.28203E-02 rms(broyden)= 0.28191E-02
rms(prec ) = 0.35068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
5.8856 3.4291 2.8590 1.7236 1.7236 1.8531 1.8531 1.1874 1.0909 1.0909
0.8247 0.8247 0.7364 0.5515 0.5515 0.5604 0.0693 0.4428 0.4428 0.1229
0.3576 0.3576 0.3167 0.3167 0.1720 0.3258 0.2868 0.2765 0.2065 0.2619
0.2219 0.2209 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665270.47799709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.53094715
PAW double counting = 182615.57489200 -181080.74261153
entropy T*S EENTRO = 0.04931390
eigenvalues EBANDS = -26960.81905779
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85502788 eV
energy without entropy = -1127.90434178 energy(sigma->0) = -1127.87146585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2011: real time 0.2011
SETDIJ: cpu time 0.3416: real time 0.3415
EDDAV: cpu time 111.9056: real time 111.9805
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.8754: real time 0.8859
MIXING: cpu time 0.0433: real time 0.0433
--------------------------------------------
LOOP: cpu time 113.3742: real time 113.4594
eigenvalue-minimisations : 5536
total energy-change (2. order) :-0.4276590E-04 (-0.1250687E-05)
number of electron 1526.0004606 magnetization
augmentation part 271.5493827 magnetization
Broyden mixing:
rms(total) = 0.21594E-02 rms(broyden)= 0.21591E-02
rms(prec ) = 0.28598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
5.9034 3.3422 2.9013 1.9687 1.9687 1.7232 1.7232 1.1651 1.1651 0.9900
0.9900 0.7791 0.7791 0.5722 0.5722 0.5876 0.0693 0.1229 0.4429 0.4429
0.3846 0.3846 0.1720 0.3169 0.3169 0.3321 0.3321 0.2839 0.2793 0.2065
0.2616 0.2219 0.2210 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665271.15817640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.53429290
PAW double counting = 182618.85298883 -181084.01186442
entropy T*S EENTRO = 0.04931265
eigenvalues EBANDS = -26960.15110969
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85507065 eV
energy without entropy = -1127.90438330 energy(sigma->0) = -1127.87150820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2386: real time 0.2385
SETDIJ: cpu time 0.1286: real time 0.1286
EDDAV: cpu time 92.1852: real time 92.2789
DOS: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 92.5610: real time 92.6546
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.3501656E-05 (-0.3687606E-06)
number of electron 1526.0004606 magnetization
augmentation part 271.5493827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470857.55747494
-Hartree energ DENC = -665271.29412259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.53709158
PAW double counting = 182620.80198982 -181085.95210841
entropy T*S EENTRO = 0.04940037
eigenvalues EBANDS = -26960.02681041
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.85507415 eV
energy without entropy = -1127.90447452 energy(sigma->0) = -1127.87154094
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.3219 2 -74.4085 3 -74.6228 4 -74.6137 5 -74.6490
6 -74.5970 7 -74.5832 8 -74.4978 9 -74.5892 10 -74.5035
11 -74.5535 12 -74.5570 13 -74.3323 14 -74.2146 15 -74.6263
16 -74.6215 17 -74.6447 18 -74.6081 19 -74.3684 20 -74.4993
21 -74.6009 22 -74.4200 23 -74.5443 24 -74.5539 25 -74.3374
26 -74.4123 27 -74.6179 28 -74.6152 29 -74.6412 30 -74.6242
31 -74.4950 32 -74.4935 33 -74.5995 34 -74.4810 35 -74.5857
36 -74.5545 37 -74.3376 38 -74.2981 39 -74.6175 40 -74.6180
41 -74.6409 42 -74.6131 43 -74.4931 44 -74.4970 45 -74.5996
46 -74.5397 47 -74.5849 48 -74.5520 49 -74.3324 50 -73.7575
51 -74.6190 52 -74.6180 53 -74.6388 54 -74.6095 55 -74.3593
56 -74.4976 57 -74.6048 58 -74.3328 59 -74.5701 60 -74.5531
61 -74.3258 62 -74.2128 63 -74.6278 64 -74.6215 65 -74.6463
66 -74.6088 67 -74.6564 68 -74.4993 69 -74.5978 70 -74.4215
71 -74.4846 72 -74.5539 73 -74.3324 74 -74.3844 75 -74.6258
76 -74.6302 77 -74.6450 78 -74.6279 79 -74.3686 80 -74.4939
81 -74.6011 82 -74.4972 83 -74.5440 84 -74.5527 85 -74.3238
86 -74.3025 87 -74.6427 88 -74.6180 89 -74.6351 90 -74.6130
91 -74.2512 92 -74.4970 93 -74.5972 94 -74.5426 95 -74.5574
96 -74.5519 97 -74.3324 98 -74.4144 99 -74.6186 100 -74.6139
101 -74.6386 102 -74.5976 103 -74.3601 104 -74.4978 105 -74.6049
106 -74.5048 107 -74.5697 108 -74.5570 109 -99.7815
E-fermi : 7.1639 XC(G=0): -9.7840 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -54.3531 2.00000
2 -54.1072 2.00000
3 -54.0432 2.00000
4 -53.9846 2.00000
5 -53.9820 2.00000
6 -53.9816 2.00000
7 -53.9804 2.00000
8 -53.9783 2.00000
9 -53.9380 2.00000
10 -53.9372 2.00000
11 -53.9371 2.00000
12 -53.9341 2.00000
13 -53.9310 2.00000
14 -53.9120 2.00000
15 -53.9116 2.00000
16 -53.9086 2.00000
17 -53.9086 2.00000
18 -53.9018 2.00000
19 -53.8959 2.00000
20 -53.8931 2.00000
21 -53.8918 2.00000
22 -53.8908 2.00000
23 -53.8895 2.00000
24 -53.8795 2.00000
25 -53.8787 2.00000
26 -53.8769 2.00000
27 -53.8767 2.00000
28 -53.8638 2.00000
29 -53.8636 2.00000
30 -53.8552 2.00000
31 -53.8511 2.00000
32 -53.8485 2.00000
33 -53.8451 2.00000
34 -53.8449 2.00000
35 -53.8433 2.00000
36 -53.8414 2.00000
37 -53.8323 2.00000
38 -53.8309 2.00000
39 -53.8307 2.00000
40 -53.8301 2.00000
41 -53.8285 2.00000
42 -53.8239 2.00000
43 -53.8175 2.00000
44 -53.8088 2.00000
45 -53.8072 2.00000
46 -53.8060 2.00000
47 -53.8055 2.00000
48 -53.8023 2.00000
49 -53.7993 2.00000
50 -53.7935 2.00000
51 -53.7924 2.00000
52 -53.7871 2.00000
53 -53.7843 2.00000
54 -53.7827 2.00000
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--------------------------------------------------------------------------------------
Alpha Z 8581.08345 8581.08345 8581.08345
Ewald 585473.19095585470.02281************ 236.89525 -306.45624 317.42792
Hartree643148.99662643148.46518************ 182.06898 -190.85436 198.49520
E(xc) -7329.30826 -7329.31234 -7334.73610 -0.09686 -0.19701 0.20667
Local ************************************ -409.18652 488.01692 -506.75221
n-local -2701.10712 -2701.14344 -2725.05895 -4.16704 -1.56837 1.52127
augment 3847.92143 3847.92676 3836.27544 1.38431 1.38786 -1.32460
Kinetic 27449.48147 27449.51380 27414.75399 1.88031 2.40513 -2.53977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -58.8833764 -59.0871891 -14.1334368 8.7784423 -7.2660747 7.0344760
in kB -37.1077668 -37.2362077 -8.9067630 5.5320943 -4.5790140 4.4330626
external PRESSURE = -27.7502458 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.207E+00 0.209E+00 0.658E+04 0.201E+00 -.201E+00 -.657E+04 -.598E-02 0.609E-02 -.820E+01 -.175E-02 -.615E-04 -.220E-01
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-----------------------------------------------------------------------------------------------
-.538E+01 0.556E+01 0.936E+01 0.557E-11 0.259E-11 0.819E-11 0.540E+01 -.557E+01 -.672E+01 -.294E-01 0.212E-01 -.270E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77406 0.79193 5.77074 -0.013214 0.013224 0.920990
2.50816 2.36841 23.15126 -1.577982 -0.665085 0.609869
0.77406 0.79193 15.16750 -0.011916 0.012597 0.129365
2.34017 2.35804 13.60139 0.020690 0.004090 -0.076587
0.77406 0.79193 12.03528 -0.016722 0.016647 0.051308
2.34017 2.35804 16.73361 0.146901 -0.005142 0.091486
0.71882 0.84586 21.42192 0.635763 -0.639768 1.062723
2.34017 2.35804 7.33694 -0.008033 0.013741 -1.372990
0.77406 0.79193 8.90306 0.004993 -0.004835 -0.029809
2.34017 2.35804 19.86582 0.202387 0.350526 0.325556
0.77406 0.79193 18.29971 -0.005593 0.003614 0.246273
2.34017 2.35804 10.46917 -0.013326 -0.030021 -0.068610
0.77406 3.92415 5.77074 0.002240 0.001296 1.002960
1.92332 5.12417 23.18310 2.463140 1.967942 1.591078
0.77406 3.92415 15.16750 -0.021445 0.015220 0.111367
2.34017 5.49026 13.60139 -0.019456 -0.024966 -0.120910
0.77406 3.92415 12.03528 0.010318 -0.015722 0.143599
2.34017 5.49026 16.73361 0.013902 0.068477 -0.091785
0.90727 4.06788 21.55807 -2.224870 -2.773519 -2.119772
2.34017 5.49026 7.33694 0.027966 -0.013768 -1.396036
0.77406 3.92415 8.90306 -0.003253 -0.011933 -0.033754
2.34017 5.49026 19.86582 0.382706 0.920388 0.171485
0.77406 3.92415 18.29971 -0.062681 -0.026723 0.485952
2.34017 5.49026 10.46917 0.003746 -0.021760 -0.088088
0.77406 7.05637 5.77074 0.000247 0.004241 0.952181
0.65112 0.91718 25.00310 1.008304 -1.031207 -4.380665
0.77406 7.05637 15.16750 -0.032058 0.017925 0.124182
2.34017 8.62248 13.60139 -0.005224 0.005015 -0.074373
0.77406 7.05637 12.03528 -0.050656 0.009847 0.132850
2.34017 8.62248 16.73361 -0.012037 0.011689 -0.149466
0.66587 7.10243 21.46941 1.492986 0.355972 -0.107817
2.34017 8.62248 7.33694 -0.004199 0.003439 -1.422529
0.77406 7.05637 8.90306 -0.008484 0.003016 -0.019584
2.34017 8.62248 19.86582 0.333271 -0.335131 0.617855
0.77406 7.05637 18.29971 -0.051067 0.113638 0.359942
2.34017 8.62248 10.46917 0.005111 -0.005443 -0.095951
3.90628 0.79193 5.77074 -0.004736 -0.000003 0.951054
5.08732 2.11741 23.18422 0.523795 1.526119 -0.232029
3.90628 0.79193 15.16750 -0.019315 0.031169 0.125379
5.47239 2.35804 13.60139 -0.024783 0.012468 -0.105275
3.90628 0.79193 12.03528 -0.009387 0.051335 0.132854
5.47239 2.35804 16.73361 -0.051589 -0.015707 0.022413
3.85889 0.90660 21.46527 -0.342435 -1.560074 -0.098887
5.47239 2.35804 7.33694 0.008237 0.007925 -1.383928
3.90628 0.79193 8.90306 -0.003165 0.009523 -0.020647
5.47239 2.35804 19.86582 -0.219336 0.439087 0.729555
3.90628 0.79193 18.29971 -0.111283 0.048609 0.353405
5.47239 2.35804 10.46917 -0.009776 0.007532 -0.085283
3.90628 3.92415 5.77074 0.008809 0.001079 0.960778
5.69206 5.26704 21.92386 -2.198592 2.349105 -3.652614
3.90628 3.92415 15.16750 -0.016249 -0.029594 0.082168
5.47239 5.49026 13.60139 0.045375 -0.045335 -0.201448
3.90628 3.92415 12.03528 0.012949 -0.002100 0.158427
5.47239 5.49026 16.73361 0.064108 -0.062277 -0.121952
3.92099 4.17639 21.46331 -6.749275 -5.728383 -0.466871
5.47239 5.49026 7.33694 0.027464 -0.027235 -1.421678
3.90628 3.92415 8.90306 -0.000670 -0.004672 -0.024828
5.47239 5.49026 19.86582 -0.920537 0.931222 -8.880663
3.90628 3.92415 18.29971 -0.239785 -0.299155 0.094611
5.47239 5.49026 10.46917 -0.007468 0.006946 -0.142455
3.90628 7.05637 5.77074 -0.024677 0.024812 0.976634
5.84795 9.04274 23.18601 -1.951156 -2.475631 1.591354
3.90628 7.05637 15.16750 -0.006215 0.006640 0.140500
5.47239 8.62248 13.60139 0.025802 0.018487 -0.119910
3.90628 7.05637 12.03528 -0.021962 0.022694 0.106246
5.47239 8.62248 16.73361 -0.067806 -0.016850 -0.092530
2.17093 8.77329 23.33103 -1.615756 1.626107 -0.687457
5.47239 8.62248 7.33694 0.014008 -0.027668 -1.396355
3.90628 7.05637 8.90306 0.005866 -0.006124 -0.008421
5.47239 8.62248 19.86582 -0.919288 -0.380570 0.180026
3.90628 7.05637 18.29971 -0.322437 0.326355 0.369328
5.47239 8.62248 10.46917 0.021695 -0.004266 -0.087484
7.03850 0.79193 5.77074 -0.001125 -0.002827 1.001998
8.68235 2.27972 22.98485 1.408055 -1.413414 1.530372
7.03850 0.79193 15.16750 -0.016613 0.022286 0.113070
8.60461 2.35804 13.60139 0.005050 -0.005154 -0.148076
7.03850 0.79193 12.03528 0.015752 -0.010211 0.143033
8.60461 2.35804 16.73361 0.055801 -0.056610 -0.177797
6.89745 0.66097 21.55445 2.741056 2.191180 -2.115903
8.60461 2.35804 7.33694 -0.003337 0.002511 -1.405340
7.03850 0.79193 8.90306 0.012176 0.003443 -0.034139
8.60461 2.35804 19.86582 -0.011075 0.021547 0.142228
7.03850 0.79193 18.29971 0.026443 0.059890 0.479586
8.60461 2.35804 10.46917 0.015192 -0.015659 -0.111845
7.03850 3.92415 5.77074 0.004760 -0.004515 0.971362
8.84326 5.87526 23.18430 -1.517363 -0.501687 -0.247207
7.03850 3.92415 15.16750 -0.013924 0.013615 0.179132
8.60461 5.49026 13.60139 -0.012879 0.024985 -0.102972
7.03850 3.92415 12.03528 -0.007887 0.007600 0.189918
8.60461 5.49026 16.73361 0.016721 0.049627 0.025378
7.29456 3.66690 21.82639 2.328777 -2.302972 -1.363573
8.60461 5.49026 7.33694 -0.007454 -0.008232 -1.384866
7.03850 3.92415 8.90306 -0.019190 0.019469 -0.040338
8.60461 5.49026 19.86582 -0.419587 0.220997 0.745852
7.03850 3.92415 18.29971 0.175409 -0.174989 0.284148
8.60461 5.49026 10.46917 -0.007376 0.009207 -0.086081
7.03850 7.05637 5.77074 -0.001444 -0.009376 0.960301
8.58774 8.45652 23.15605 0.702793 1.567553 0.572862
7.03850 7.05637 15.16750 0.027072 0.017135 0.082932
8.60461 8.62248 13.60139 -0.004886 -0.020586 -0.078317
7.03850 7.05637 12.03528 0.002161 -0.012553 0.158719
8.60461 8.62248 16.73361 0.005823 -0.146775 0.092408
6.78646 7.03852 21.46117 5.716159 6.719092 -0.446269
8.60461 8.62248 7.33694 -0.013631 0.008024 -1.372751
7.03850 7.05637 8.90306 0.003353 0.000403 -0.026024
8.60461 8.62248 19.86582 -0.335288 -0.214989 0.343784
7.03850 7.05637 18.29971 0.296977 0.240289 0.091684
8.60461 8.62248 10.46917 0.029980 0.012920 -0.067884
5.84241 5.10402 23.99730 1.290670 -1.380317 15.874300
-----------------------------------------------------------------------------------
total drift: -0.010150 0.013924 -0.057763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1127.8550741513 eV
energy without entropy= -1127.9044745228 energy(sigma->0) = -1127.87154094
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3414: real time 0.3414
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 6096.7633: real time 6099.9661
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.143 5.872 3.406 11.420
2 2.158 5.919 3.347 11.423
3 2.174 5.997 3.354 11.525
4 2.174 5.996 3.357 11.528
5 2.174 5.998 3.348 11.521
6 2.174 5.998 3.353 11.525
7 2.166 5.974 3.338 11.478
8 2.173 5.987 3.348 11.508
9 2.172 5.993 3.359 11.524
10 2.168 5.979 3.366 11.513
11 2.172 5.996 3.357 11.526
12 2.173 5.996 3.362 11.531
13 2.143 5.872 3.405 11.419
14 2.167 5.870 3.597 11.634
15 2.174 5.997 3.355 11.526
16 2.174 5.996 3.357 11.527
17 2.174 5.997 3.350 11.522
18 2.174 5.996 3.355 11.525
19 2.181 5.993 3.486 11.660
20 2.173 5.987 3.348 11.509
21 2.172 5.993 3.358 11.523
22 2.167 5.966 3.380 11.513
23 2.173 5.995 3.356 11.523
24 2.173 5.996 3.362 11.531
25 2.143 5.872 3.404 11.419
26 2.136 5.791 3.437 11.365
27 2.174 5.996 3.355 11.526
28 2.174 5.997 3.357 11.527
29 2.174 5.998 3.349 11.521
30 2.173 5.996 3.353 11.522
31 2.178 5.978 3.378 11.534
32 2.173 5.987 3.348 11.509
33 2.172 5.993 3.358 11.523
34 2.160 5.956 3.340 11.456
35 2.173 5.994 3.352 11.519
36 2.173 5.996 3.363 11.531
37 2.143 5.872 3.404 11.419
38 2.154 5.896 3.477 11.527
39 2.174 5.996 3.355 11.526
40 2.174 5.996 3.358 11.528
41 2.174 5.998 3.349 11.521
42 2.174 5.997 3.354 11.525
43 2.178 5.978 3.380 11.536
44 2.173 5.987 3.348 11.508
45 2.172 5.993 3.358 11.523
46 2.160 5.971 3.348 11.479
47 2.173 5.994 3.352 11.519
48 2.173 5.996 3.362 11.531
49 2.143 5.872 3.405 11.419
50 2.266 5.994 4.446 12.705
51 2.174 5.997 3.354 11.526
52 2.174 5.996 3.358 11.528
53 2.174 5.998 3.350 11.522
54 2.175 5.995 3.356 11.526
55 2.177 5.974 3.569 11.720
56 2.173 5.988 3.348 11.508
57 2.172 5.993 3.358 11.523
58 2.193 6.007 3.621 11.821
59 2.173 5.992 3.359 11.524
60 2.173 5.996 3.362 11.531
61 2.143 5.872 3.406 11.420
62 2.168 5.869 3.597 11.634
63 2.174 5.996 3.357 11.526
64 2.174 5.996 3.357 11.527
65 2.174 5.997 3.350 11.522
66 2.174 5.996 3.355 11.525
67 2.123 5.858 3.313 11.294
68 2.173 5.987 3.348 11.509
69 2.172 5.993 3.359 11.524
70 2.167 5.966 3.380 11.512
71 2.175 5.988 3.363 11.526
72 2.173 5.996 3.362 11.531
73 2.143 5.872 3.405 11.419
74 2.162 5.908 3.477 11.547
75 2.174 5.997 3.355 11.526
76 2.174 5.997 3.355 11.526
77 2.174 5.997 3.350 11.522
78 2.174 5.996 3.353 11.523
79 2.181 5.994 3.485 11.660
80 2.173 5.988 3.348 11.508
81 2.172 5.993 3.358 11.523
82 2.165 5.973 3.362 11.501
83 2.173 5.995 3.355 11.523
84 2.173 5.996 3.363 11.532
85 2.143 5.872 3.405 11.419
86 2.153 5.896 3.476 11.524
87 2.173 5.998 3.353 11.524
88 2.174 5.996 3.358 11.528
89 2.174 5.998 3.350 11.522
90 2.174 5.997 3.354 11.525
91 2.181 5.943 3.591 11.715
92 2.173 5.987 3.348 11.508
93 2.172 5.993 3.358 11.523
94 2.160 5.971 3.347 11.477
95 2.172 5.988 3.366 11.525
96 2.173 5.996 3.362 11.531
97 2.143 5.872 3.405 11.419
98 2.158 5.919 3.344 11.421
99 2.174 5.997 3.355 11.526
100 2.174 5.996 3.357 11.528
101 2.174 5.998 3.350 11.522
102 2.174 5.999 3.352 11.525
103 2.177 5.973 3.567 11.717
104 2.173 5.987 3.348 11.508
105 2.172 5.993 3.358 11.523
106 2.168 5.979 3.365 11.512
107 2.173 5.992 3.359 11.524
108 2.173 5.996 3.362 11.531
109 1.155 1.040 9.969 12.164
--------------------------------------------------
tot 235.49 645.99 376.00 1257.49
total amount of memory used by VASP MPI-rank0 435979. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22826. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6276.379
User time (sec): 5447.335
System time (sec): 829.044
Elapsed time (sec): 6299.198
Maximum memory used (kb): 900908.
Average memory used (kb): 0.
Minor page faults: 956743
Major page faults: 0
Voluntary context switches: 78115