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 0.221 0.220 0.816- 67 2.16 74 2.33 7 2.70 19 3.01
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 39 2.71 15 2.71 51 2.71 3 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 0.136 0.030 0.751- 67 1.32 34 2.32 98 2.70 2 2.70 31 2.70 43 2.70 74 2.87 106 2.92
10 2.92 26 3.06
8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 37 2.71 13 2.71 49 2.71 1 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- 11 2.71 23 2.71 47 2.71 59 2.71 19 2.85 7 2.92 43 3.02
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 41 2.71 17 2.71 53 2.71 5 2.71
13 0.082 0.418 0.200- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.222 0.558 0.794- 19 2.01 31 2.39 86 2.52 55 2.74 22 3.03 26 3.07
15 0.082 0.418 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 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 63 2.71 27 2.71
17 0.082 0.418 0.418- 88 2.71 76 2.71 16 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 59 2.71 23 2.71 35 2.71 71 2.71
19 0.103 0.441 0.751- 14 2.01 86 2.42 22 2.59 94 2.82 31 2.84 10 2.85 2 3.01 82 3.06
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 61 2.71 25 2.71
21 0.082 0.418 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.249 0.584 0.690- 50 2.41 31 2.59 19 2.59 55 2.60 23 2.71 59 2.71 35 2.71 71 2.71
14 3.03
23 0.082 0.418 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 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 65 2.71 29 2.71
25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.306 0.861 0.823- 67 2.13 43 2.98 31 2.98 7 3.06 62 3.07 14 3.07
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 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 63 2.71 27 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 47 2.71 11 2.71 35 2.71 71 2.71
31 0.117 0.744 0.749- 14 2.39 86 2.43 22 2.59 34 2.67 7 2.70 19 2.84 67 2.85 94 2.96
26 2.98 106 3.03
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 61 2.71 25 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.249 0.918 0.690- 7 2.32 31 2.67 43 2.67 11 2.71 47 2.71 35 2.71 71 2.71 50 3.00
35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 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 65 2.71 29 2.71
37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.566 0.209 0.797- 79 2.43 43 2.44 62 2.51 91 2.91 46 3.10
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 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 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 0.423 0.050 0.749- 62 2.38 38 2.44 70 2.59 34 2.67 7 2.70 79 2.85 67 2.88 46 2.95
26 2.98 10 3.02
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 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- 47 2.71 59 2.71 83 2.71 95 2.71 79 2.82 43 2.95 38 3.10
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 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.469 0.697 0.713- 58 1.65 55 1.80 103 1.80 71 2.34 22 2.41 70 2.42 34 3.00
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 0.466 0.529 0.743- 50 1.80 58 1.95 91 2.20 103 2.27 22 2.60 14 2.74
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 1.65 103 1.94 55 1.95 91 2.70 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 0.609 0.946 0.794- 79 2.00 43 2.38 38 2.51 103 2.76 70 3.02 26 3.07
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.582 0.918 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 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 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.156 0.008 0.796- 7 1.32 98 2.13 26 2.13 2 2.16 74 2.51 31 2.85 43 2.88
68 0.582 0.918 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.582 0.918 0.690- 50 2.42 43 2.59 79 2.59 103 2.60 47 2.71 83 2.71 71 2.71 107 2.71
62 3.02
71 0.416 0.751 0.636- 50 2.34 58 2.71 70 2.71 34 2.71 22 2.71 66 2.71 54 2.71 18 2.71
30 2.71
72 0.582 0.918 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.749 0.084 0.200- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.974 0.193 0.817- 98 2.33 2 2.33 67 2.51 7 2.87
75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 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 0.725 0.063 0.750- 62 2.00 38 2.43 70 2.59 46 2.82 106 2.84 43 2.85 98 3.02 82 3.05
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 11 2.71 23 2.71 83 2.71 95 2.71 79 3.05 19 3.06
83 0.749 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.957 0.601 0.797- 19 2.42 31 2.43 14 2.52 91 2.91 94 3.10
87 0.749 0.418 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 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 76 2.71 40 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 95 2.71 35 2.71 107 2.71
91 0.678 0.488 0.772- 103 2.20 55 2.20 58 2.70 38 2.91 86 2.91
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 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 23 2.71 35 2.71 95 2.71 107 2.71 19 2.82 31 2.96 86 3.10
95 0.749 0.418 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 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 0.947 0.946 0.816- 67 2.13 74 2.33 7 2.70 79 3.02
99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 88 2.71 64 2.71 100 2.71 52 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 0.638 0.700 0.743- 50 1.80 58 1.94 91 2.20 55 2.27 70 2.60 62 2.76
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 92 2.71 68 2.71 104 2.71 56 2.71
106 0.916 0.918 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 79 2.84 7 2.92 31 3.03
107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 90 2.71 66 2.71 102 2.71 54 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 0.431 0.734 0.968-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple 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)
0.082472080 0.084183080 0.200461940
0.220728270 0.220307680 0.815841990
0.082472080 0.084183080 0.526814190
0.249138750 0.250849750 0.472422770
0.082472080 0.084183080 0.418031360
0.249138750 0.250849750 0.581205600
0.136063680 0.030398520 0.751203910
0.249138750 0.250849750 0.254856480
0.082472080 0.084183080 0.309248530
0.249138750 0.250849750 0.689988430
0.082472080 0.084183080 0.635597020
0.249138750 0.250849750 0.363639940
0.082472080 0.417516420 0.200461940
0.222181680 0.558046580 0.794407000
0.082472080 0.417516420 0.526814190
0.249138750 0.584183080 0.472422770
0.082472080 0.417516420 0.418031360
0.249138750 0.584183080 0.581205600
0.103333750 0.441485030 0.750522880
0.249138750 0.584183080 0.254856480
0.082472080 0.417516420 0.309248530
0.249138750 0.584183080 0.689988430
0.082472080 0.417516420 0.635597020
0.249138750 0.584183080 0.363639940
0.082472080 0.750849750 0.200461940
0.306130150 0.861254200 0.823217640
0.082472080 0.750849750 0.526814190
0.249138750 0.917516420 0.472422770
0.082472080 0.750849750 0.418031360
0.249138750 0.917516420 0.581205600
0.117213810 0.743745100 0.749241740
0.249138750 0.917516420 0.254856480
0.082472080 0.750849750 0.309248530
0.249138750 0.917516420 0.689988430
0.082472080 0.750849750 0.635597020
0.249138750 0.917516420 0.363639940
0.415805420 0.084183080 0.200461940
0.566366290 0.209311490 0.796756550
0.415805420 0.084183080 0.526814190
0.582472080 0.250849750 0.472422770
0.415805420 0.084183080 0.418031360
0.582472080 0.250849750 0.581205600
0.422927010 0.049656680 0.749219500
0.582472080 0.250849750 0.254856480
0.415805420 0.084183080 0.309248530
0.582472080 0.250849750 0.689988430
0.415805420 0.084183080 0.635597020
0.582472080 0.250849750 0.363639940
0.415805420 0.417516420 0.200461940
0.468670030 0.697141760 0.713209450
0.415805420 0.417516420 0.526814190
0.582472080 0.584183080 0.472422770
0.415805420 0.417516420 0.418031360
0.582472080 0.584183080 0.581205600
0.466016400 0.528909020 0.742909310
0.582472080 0.584183080 0.254856480
0.415805420 0.417516420 0.309248530
0.582472080 0.584183080 0.689988430
0.415805420 0.417516420 0.635597020
0.582472080 0.584183080 0.363639940
0.415805420 0.750849750 0.200461940
0.608904680 0.945752000 0.794228170
0.415805420 0.750849750 0.526814190
0.582472080 0.917516420 0.472422770
0.415805420 0.750849750 0.418031360
0.582472080 0.917516420 0.581205600
0.155505390 0.008453110 0.795947950
0.582472080 0.917516420 0.254856480
0.415805420 0.750849750 0.309248530
0.582472080 0.917516420 0.689988430
0.415805420 0.750849750 0.635597020
0.582472080 0.917516420 0.363639940
0.749138750 0.084183080 0.200461940
0.973884230 0.192860240 0.817207380
0.749138750 0.084183080 0.526814190
0.915805420 0.250849750 0.472422770
0.749138750 0.084183080 0.418031360
0.915805420 0.250849750 0.581205600
0.725489700 0.063145060 0.750374760
0.915805420 0.250849750 0.254856480
0.749138750 0.084183080 0.309248530
0.915805420 0.250849750 0.689988430
0.749138750 0.084183080 0.635597020
0.915805420 0.250849750 0.363639940
0.749138750 0.417516420 0.200461940
0.957427190 0.600525140 0.796586450
0.749138750 0.417516420 0.526814190
0.915805420 0.584183080 0.472422770
0.749138750 0.417516420 0.418031360
0.915805420 0.584183080 0.581205600
0.678465420 0.488141840 0.772473950
0.915805420 0.584183080 0.254856480
0.749138750 0.417516420 0.309248530
0.915805420 0.584183080 0.689988430
0.749138750 0.417516420 0.635597020
0.915805420 0.584183080 0.363639940
0.749138750 0.750849750 0.200461940
0.946710950 0.946431110 0.815995470
0.749138750 0.750849750 0.526814190
0.915805420 0.917516420 0.472422770
0.749138750 0.750849750 0.418031360
0.915805420 0.917516420 0.581205600
0.637555410 0.699550910 0.742716480
0.915805420 0.917516420 0.254856480
0.749138750 0.750849750 0.309248530
0.915805420 0.917516420 0.689988430
0.749138750 0.750849750 0.635597020
0.915805420 0.917516420 0.363639940
0.431015800 0.733959120 0.968223400
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)
0.08247208 0.08418308 0.20046194
0.22072827 0.22030768 0.81584199
0.08247208 0.08418308 0.52681419
0.24913875 0.25084975 0.47242277
0.08247208 0.08418308 0.41803136
0.24913875 0.25084975 0.58120560
0.13606368 0.03039852 0.75120391
0.24913875 0.25084975 0.25485648
0.08247208 0.08418308 0.30924853
0.24913875 0.25084975 0.68998843
0.08247208 0.08418308 0.63559702
0.24913875 0.25084975 0.36363994
0.08247208 0.41751642 0.20046194
0.22218168 0.55804658 0.79440700
0.08247208 0.41751642 0.52681419
0.24913875 0.58418308 0.47242277
0.08247208 0.41751642 0.41803136
0.24913875 0.58418308 0.58120560
0.10333375 0.44148503 0.75052288
0.24913875 0.58418308 0.25485648
0.08247208 0.41751642 0.30924853
0.24913875 0.58418308 0.68998843
0.08247208 0.41751642 0.63559702
0.24913875 0.58418308 0.36363994
0.08247208 0.75084975 0.20046194
0.30613015 0.86125420 0.82321764
0.08247208 0.75084975 0.52681419
0.24913875 0.91751642 0.47242277
0.08247208 0.75084975 0.41803136
0.24913875 0.91751642 0.58120560
0.11721381 0.74374510 0.74924174
0.24913875 0.91751642 0.25485648
0.08247208 0.75084975 0.30924853
0.24913875 0.91751642 0.68998843
0.08247208 0.75084975 0.63559702
0.24913875 0.91751642 0.36363994
0.41580542 0.08418308 0.20046194
0.56636629 0.20931149 0.79675655
0.41580542 0.08418308 0.52681419
0.58247208 0.25084975 0.47242277
0.41580542 0.08418308 0.41803136
0.58247208 0.25084975 0.58120560
0.42292701 0.04965668 0.74921950
0.58247208 0.25084975 0.25485648
0.41580542 0.08418308 0.30924853
0.58247208 0.25084975 0.68998843
0.41580542 0.08418308 0.63559702
0.58247208 0.25084975 0.36363994
0.41580542 0.41751642 0.20046194
0.46867003 0.69714176 0.71320945
0.41580542 0.41751642 0.52681419
0.58247208 0.58418308 0.47242277
0.41580542 0.41751642 0.41803136
0.58247208 0.58418308 0.58120560
0.46601640 0.52890902 0.74290931
0.58247208 0.58418308 0.25485648
0.41580542 0.41751642 0.30924853
0.58247208 0.58418308 0.68998843
0.41580542 0.41751642 0.63559702
0.58247208 0.58418308 0.36363994
0.41580542 0.75084975 0.20046194
0.60890468 0.94575200 0.79422817
0.41580542 0.75084975 0.52681419
0.58247208 0.91751642 0.47242277
0.41580542 0.75084975 0.41803136
0.58247208 0.91751642 0.58120560
0.15550539 0.00845311 0.79594795
0.58247208 0.91751642 0.25485648
0.41580542 0.75084975 0.30924853
0.58247208 0.91751642 0.68998843
0.41580542 0.75084975 0.63559702
0.58247208 0.91751642 0.36363994
0.74913875 0.08418308 0.20046194
0.97388423 0.19286024 0.81720738
0.74913875 0.08418308 0.52681419
0.91580542 0.25084975 0.47242277
0.74913875 0.08418308 0.41803136
0.91580542 0.25084975 0.58120560
0.72548970 0.06314506 0.75037476
0.91580542 0.25084975 0.25485648
0.74913875 0.08418308 0.30924853
0.91580542 0.25084975 0.68998843
0.74913875 0.08418308 0.63559702
0.91580542 0.25084975 0.36363994
0.74913875 0.41751642 0.20046194
0.95742719 0.60052514 0.79658645
0.74913875 0.41751642 0.52681419
0.91580542 0.58418308 0.47242277
0.74913875 0.41751642 0.41803136
0.91580542 0.58418308 0.58120560
0.67846542 0.48814184 0.77247395
0.91580542 0.58418308 0.25485648
0.74913875 0.41751642 0.30924853
0.91580542 0.58418308 0.68998843
0.74913875 0.41751642 0.63559702
0.91580542 0.58418308 0.36363994
0.74913875 0.75084975 0.20046194
0.94671095 0.94643111 0.81599547
0.74913875 0.75084975 0.52681419
0.91580542 0.91751642 0.47242277
0.74913875 0.75084975 0.41803136
0.91580542 0.91751642 0.58120560
0.63755541 0.69955091 0.74271648
0.91580542 0.91751642 0.25485648
0.74913875 0.75084975 0.30924853
0.91580542 0.91751642 0.68998843
0.74913875 0.75084975 0.63559702
0.91580542 0.91751642 0.36363994
0.43101580 0.73395912 0.96822340
position of ions in cartesian coordinates (Angst):
0.77496210 0.79103978 5.77196078
2.07410851 2.07015636 23.49078317
0.77496210 0.79103978 15.16871902
2.34107213 2.35714981 13.60261054
0.77496210 0.79103978 12.03650236
2.34107213 2.35714981 16.73482720
1.27854414 0.28564456 21.62963954
2.34107213 2.35714981 7.33815909
0.77496210 0.79103978 8.90428570
2.34107213 2.35714981 19.86704386
0.77496210 0.79103978 18.30093568
2.34107213 2.35714981 10.47039388
0.77496210 3.92325984 5.77196078
2.08776571 5.24377398 22.87359907
0.77496210 3.92325984 15.16871902
2.34107213 5.48936978 13.60261054
0.77496210 3.92325984 12.03650236
2.34107213 5.48936978 16.73482720
0.97099212 4.14848472 21.61003044
2.34107213 5.48936978 7.33815909
0.77496210 3.92325984 8.90428570
2.34107213 5.48936978 19.86704386
0.77496210 3.92325984 18.30093568
2.34107213 5.48936978 10.47039388
0.77496210 7.05547981 5.77196078
2.87660094 8.09291289 23.70315247
0.77496210 7.05547981 15.16871902
2.34107213 8.62158984 13.60261054
0.77496210 7.05547981 12.03650236
2.34107213 8.62158984 16.73482720
1.10141832 6.98871983 21.57314219
2.34107213 8.62158984 7.33815909
0.77496210 7.05547981 8.90428570
2.34107213 8.62158984 19.86704386
0.77496210 7.05547981 18.30093568
2.34107213 8.62158984 10.47039388
3.90718216 0.79103978 5.77196078
5.32195146 1.96682891 22.94125037
3.90718216 0.79103978 15.16871902
5.47329210 2.35714981 13.60261054
3.90718216 0.79103978 12.03650236
5.47329210 2.35714981 16.73482720
3.97410132 0.46660694 21.57250183
5.47329210 2.35714981 7.33815909
3.90718216 0.79103978 8.90428570
5.47329210 2.35714981 19.86704386
3.90718216 0.79103978 18.30093568
5.47329210 2.35714981 10.47039388
3.90718216 3.92325984 5.77196078
4.40393292 6.55080409 20.53565366
3.90718216 3.92325984 15.16871902
5.47329210 5.48936978 13.60261054
3.90718216 3.92325984 12.03650236
5.47329210 5.48936978 16.73482720
4.37899767 4.96997823 21.39081064
5.47329210 5.48936978 7.33815909
3.90718216 3.92325984 8.90428570
5.47329210 5.48936978 19.86704386
3.90718216 3.92325984 18.30093568
5.47329210 5.48936978 10.47039388
3.90718216 7.05547981 5.77196078
5.72167025 8.88690999 22.86844997
3.90718216 7.05547981 15.16871902
5.47329210 8.62158984 13.60261054
3.90718216 7.05547981 12.03650236
5.47329210 8.62158984 16.73482720
1.46123128 0.07943100 22.91796811
5.47329210 8.62158984 7.33815909
3.90718216 7.05547981 8.90428570
5.47329210 8.62158984 19.86704386
3.90718216 7.05547981 18.30093568
5.47329210 8.62158984 10.47039388
7.03940213 0.79103978 5.77196078
9.15125899 1.81224210 23.53009725
7.03940213 0.79103978 15.16871902
8.60551216 2.35714981 13.60261054
7.03940213 0.79103978 12.03650236
8.60551216 2.35714981 16.73482720
6.81718004 0.59335266 21.60576558
8.60551216 2.35714981 7.33815909
7.03940213 0.79103978 8.90428570
8.60551216 2.35714981 19.86704386
7.03940213 0.79103978 18.30093568
8.60551216 2.35714981 10.47039388
7.03940213 3.92325984 5.77196078
8.99661778 5.64293056 22.93635263
7.03940213 3.92325984 15.16871902
8.60551216 5.48936978 13.60261054
7.03940213 3.92325984 12.03650236
8.60551216 5.48936978 16.73482720
6.37530887 4.58690290 22.24207418
8.60551216 5.48936978 7.33815909
7.03940213 3.92325984 8.90428570
8.60551216 5.48936978 19.86704386
7.03940213 3.92325984 18.30093568
8.60551216 5.48936978 10.47039388
7.03940213 7.05547981 5.77196078
8.89592092 8.89329135 23.49520237
7.03940213 7.05547981 15.16871902
8.60551216 8.62158984 13.60261054
7.03940213 7.05547981 12.03650236
8.60551216 8.62158984 16.73482720
5.99089142 6.57344205 21.38525842
8.60551216 8.62158984 7.33815909
7.03940213 7.05547981 8.90428570
8.60551216 8.62158984 19.86704386
7.03940213 7.05547981 18.30093568
8.60551216 8.62158984 10.47039388
4.05010893 6.89676430 27.87834682
--------------------------------------------------------------------------------------------------------
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 435999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22846. 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 1202
Maximum index for augmentation-charges 626 (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 0.0305: real time 0.0305
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2531: real time 0.2531
SETDIJ: cpu time 0.4854: real time 0.4853
EDDAV: cpu time 153.4151: real time 153.4813
DOS: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 154.1602: real time 154.2262
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.1316196E+05 (-0.7103501E+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 = 470933.26879039
-Hartree energ DENC = -665627.74299340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.96424443
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00341007
eigenvalues EBANDS = -12959.07599562
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13161.95815954 eV
energy without entropy = 13161.95474946 energy(sigma->0) = 13161.95702285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 136.4484: real time 136.5473
DOS: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 136.4538: real time 136.5527
eigenvalue-minimisations : 7880
total energy-change (2. order) :-0.1358126E+05 (-0.1308566E+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 = 470933.26879039
-Hartree energ DENC = -665627.74299340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.96424443
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00405829
eigenvalues EBANDS = -26540.33803820
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.30323483 eV
energy without entropy = -419.30729312 energy(sigma->0) = -419.30458759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 156.7888: real time 156.8504
DOS: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 156.7962: real time 156.8578
eigenvalue-minimisations : 10008
total energy-change (2. order) :-0.6851775E+03 (-0.6515682E+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 = 470933.26879039
-Hartree energ DENC = -665627.74299340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.96424443
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.15012840
eigenvalues EBANDS = -27225.36134134
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.48072466 eV
energy without entropy = -1104.33059626 energy(sigma->0) = -1104.43068186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 143.3010: real time 143.3810
DOS: cpu time 0.0095: real time 0.0095
--------------------------------------------
LOOP: cpu time 143.3108: real time 143.3908
eigenvalue-minimisations : 9232
total energy-change (2. order) :-0.3077906E+02 (-0.2950959E+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 = 470933.26879039
-Hartree energ DENC = -665627.74299340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.96424443
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.22183966
eigenvalues EBANDS = -27256.06869319
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.25978777 eV
energy without entropy = -1135.03794811 energy(sigma->0) = -1135.18584122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 160.1718: real time 160.2238
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.8927: real time 0.9284
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 161.0782: real time 161.1659
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.1869635E+01 (-0.1828918E+01)
number of electron 1526.0004616 magnetization
augmentation part 259.5971969 magnetization
Broyden mixing:
rms(total) = 0.32431E+02 rms(broyden)= 0.32427E+02
rms(prec ) = 0.32687E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665627.74299340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.96424443
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21564878
eigenvalues EBANDS = -27257.94451915
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1137.12942285 eV
energy without entropy = -1136.91377407 energy(sigma->0) = -1137.05753993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1871: real time 0.1871
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 169.5215: real time 169.5980
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6706: real time 0.6815
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 170.4731: real time 170.5605
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.9548058E+03 (-0.4773819E+03)
number of electron 1526.0007642 magnetization
augmentation part 272.9765598 magnetization
Broyden mixing:
rms(total) = 0.25269E+02 rms(broyden)= 0.25262E+02
rms(prec ) = 0.43129E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -668703.26999098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7195.82063704
PAW double counting = 187993.40842006 -186261.05175163
entropy T*S EENTRO = -0.01624006
eigenvalues EBANDS = -24836.56708980
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2091.93521444 eV
energy without entropy = -2091.91897438 energy(sigma->0) = -2091.92980109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1727: real time 0.1726
SETDIJ: cpu time 0.0711: real time 0.0711
EDDAV: cpu time 150.6648: real time 150.7275
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6484: real time 0.6603
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 151.5690: real time 151.6436
eigenvalue-minimisations : 9664
total energy-change (2. order) :-0.5251404E+04 (-0.8987291E+04)
number of electron 1526.0007373 magnetization
augmentation part 288.0415601 magnetization
Broyden mixing:
rms(total) = 0.36447E+02 rms(broyden)= 0.36445E+02
rms(prec ) = 0.62808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
1.4587 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -660510.08893636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7193.46014823
PAW double counting = 195032.40810548 -193316.19665973
entropy T*S EENTRO = 0.00388361
eigenvalues EBANDS = -38262.66609604
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7343.33875387 eV
energy without entropy = -7343.34263748 energy(sigma->0) = -7343.34004841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1613: real time 0.1613
SETDIJ: cpu time 0.0682: real time 0.0682
EDDAV: cpu time 153.6669: real time 153.7659
DOS: cpu time 0.0079: real time 0.0079
CHARGE: cpu time 0.6221: real time 0.6313
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 154.5356: real time 154.6438
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.8950048E+03 (-0.2068475E+04)
number of electron 1526.0008336 magnetization
augmentation part 291.9080301 magnetization
Broyden mixing:
rms(total) = 0.39836E+02 rms(broyden)= 0.39834E+02
rms(prec ) = 0.58246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
1.5676 0.1396 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -654378.90845457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7197.38025563
PAW double counting = 221300.61273043 -219594.54461134
entropy T*S EENTRO = -0.01415028
eigenvalues EBANDS = -43492.60057171
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6448.33400090 eV
energy without entropy = -6448.31985062 energy(sigma->0) = -6448.32928414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1687: real time 0.1687
SETDIJ: cpu time 0.0661: real time 0.0661
EDDAV: cpu time 159.6013: real time 159.6638
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.6398: real time 0.6514
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 160.4956: real time 160.5697
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.3198896E+04 (-0.4627987E+03)
number of electron 1526.0007614 magnetization
augmentation part 293.4847837 magnetization
Broyden mixing:
rms(total) = 0.30377E+02 rms(broyden)= 0.30375E+02
rms(prec ) = 0.48785E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
2.3669 0.2654 0.2654 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -659687.19692652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7201.23095699
PAW double counting = 237363.34646352 -235641.96751998
entropy T*S EENTRO = 0.00028416
eigenvalues EBANDS = -35004.59167936
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3249.43762026 eV
energy without entropy = -3249.43790442 energy(sigma->0) = -3249.43771498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2136: real time 0.2136
SETDIJ: cpu time 0.0890: real time 0.0889
EDDAV: cpu time 155.7075: real time 155.7933
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.8257: real time 0.8344
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 156.8519: real time 156.9465
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.1057947E+04 (-0.2796701E+03)
number of electron 1526.0006454 magnetization
augmentation part 281.7223301 magnetization
Broyden mixing:
rms(total) = 0.22548E+02 rms(broyden)= 0.22544E+02
rms(prec ) = 0.38083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
2.9620 0.3847 0.3847 0.2392 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -661491.73325100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7211.20402912
PAW double counting = 266726.92739482 -264988.26978695
entropy T*S EENTRO = 0.05077305
eigenvalues EBANDS = -32169.41046431
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2191.49050433 eV
energy without entropy = -2191.54127739 energy(sigma->0) = -2191.50742868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1878: real time 0.1877
SETDIJ: cpu time 0.0887: real time 0.0887
EDDAV: cpu time 159.5433: real time 159.6142
DOS: cpu time 0.0367: real time 0.0367
CHARGE: cpu time 0.7459: real time 0.7487
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 160.6120: real time 160.6855
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.3387281E+03 (-0.6544985E+03)
number of electron 1526.0007343 magnetization
augmentation part 279.3573129 magnetization
Broyden mixing:
rms(total) = 0.16653E+02 rms(broyden)= 0.16641E+02
rms(prec ) = 0.28506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
2.4995 0.4925 0.4925 0.1214 0.2379 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -660323.11604621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.87248731
PAW double counting = 285519.96467565 -283792.63512636
entropy T*S EENTRO = 0.01101301
eigenvalues EBANDS = -32984.60018145
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1852.76237713 eV
energy without entropy = -1852.77339013 energy(sigma->0) = -1852.76604813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1556: real time 0.1555
SETDIJ: cpu time 0.0660: real time 0.0660
EDDAV: cpu time 159.1672: real time 159.2549
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6519: real time 0.6610
MIXING: cpu time 0.0095: real time 0.0095
--------------------------------------------
LOOP: cpu time 160.0558: real time 160.1526
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.6546484E+03 (-0.1960358E+03)
number of electron 1526.0005485 magnetization
augmentation part 272.1737455 magnetization
Broyden mixing:
rms(total) = 0.10813E+02 rms(broyden)= 0.10802E+02
rms(prec ) = 0.17086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
2.2370 0.5466 0.5466 0.3168 0.1218 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -663263.14415371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7200.38030456
PAW double counting = 273154.59180803 -271446.64638642
entropy T*S EENTRO = -0.01916973
eigenvalues EBANDS = -29363.01717522
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1198.11397156 eV
energy without entropy = -1198.09480182 energy(sigma->0) = -1198.10758164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1563: real time 0.1562
SETDIJ: cpu time 0.0637: real time 0.0637
EDDAV: cpu time 153.8263: real time 153.9071
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7000: real time 0.7085
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 154.7669: real time 154.8562
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.1105758E+03 (-0.7000676E+02)
number of electron 1526.0004560 magnetization
augmentation part 269.3280068 magnetization
Broyden mixing:
rms(total) = 0.86221E+01 rms(broyden)= 0.86155E+01
rms(prec ) = 0.10648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5690
2.1021 0.6287 0.6287 0.3117 0.3117 0.1219 0.2236 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -663424.15430129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7192.07491477
PAW double counting = 260766.55352454 -259077.52243932
entropy T*S EENTRO = -0.03607710
eigenvalues EBANDS = -29064.19457542
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.53815289 eV
energy without entropy = -1087.50207579 energy(sigma->0) = -1087.52612719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2076: real time 0.2076
SETDIJ: cpu time 0.0902: real time 0.0902
EDDAV: cpu time 158.9137: real time 158.9840
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7991: real time 0.8124
MIXING: cpu time 0.0665: real time 0.0665
--------------------------------------------
LOOP: cpu time 160.0824: real time 160.1659
eigenvalue-minimisations : 9608
total energy-change (2. order) :-0.2217692E+00 (-0.1106675E+02)
number of electron 1526.0004972 magnetization
augmentation part 270.1502051 magnetization
Broyden mixing:
rms(total) = 0.79024E+01 rms(broyden)= 0.79018E+01
rms(prec ) = 0.10239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
2.0621 0.6362 0.6362 0.3007 0.3007 0.1219 0.2128 0.2128 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -663552.30219737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.66836324
PAW double counting = 253490.22058914 -251823.23726544
entropy T*S EENTRO = -0.05304872
eigenvalues EBANDS = -28906.79716383
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.75992204 eV
energy without entropy = -1087.70687332 energy(sigma->0) = -1087.74223914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2516: real time 0.2516
SETDIJ: cpu time 0.0710: real time 0.0710
EDDAV: cpu time 155.9908: real time 156.0356
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7434: real time 0.7578
MIXING: cpu time 0.0154: real time 0.0154
--------------------------------------------
LOOP: cpu time 157.0784: real time 157.1375
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.4196165E+01 (-0.9310934E+00)
number of electron 1526.0004960 magnetization
augmentation part 270.5295532 magnetization
Broyden mixing:
rms(total) = 0.75943E+01 rms(broyden)= 0.75943E+01
rms(prec ) = 0.99747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
2.0770 0.6441 0.6441 0.3163 0.3163 0.1219 0.2187 0.2187 0.2229 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -663603.13712113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.11518649
PAW double counting = 251397.22483544 -249734.72288132
entropy T*S EENTRO = -0.03482976
eigenvalues EBANDS = -28845.74974777
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1083.56375712 eV
energy without entropy = -1083.52892736 energy(sigma->0) = -1083.55214720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2059: real time 0.2058
SETDIJ: cpu time 0.0980: real time 0.0979
EDDAV: cpu time 161.7958: real time 161.8577
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7127: real time 0.7224
MIXING: cpu time 0.0185: real time 0.0185
--------------------------------------------
LOOP: cpu time 162.8370: real time 162.9085
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.9904829E+00 (-0.7148561E-01)
number of electron 1526.0004970 magnetization
augmentation part 270.5234585 magnetization
Broyden mixing:
rms(total) = 0.76562E+01 rms(broyden)= 0.76562E+01
rms(prec ) = 0.10034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4759
2.0664 0.6563 0.6563 0.2918 0.3226 0.3226 0.2176 0.2176 0.2194 0.1219
0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -663586.50589938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.36156721
PAW double counting = 251715.47728814 -250052.34629666
entropy T*S EENTRO = -0.02866793
eigenvalues EBANDS = -28864.25303235
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1084.55424005 eV
energy without entropy = -1084.52557211 energy(sigma->0) = -1084.54468407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.1652: real time 0.1651
EDDAV: cpu time 150.7144: real time 150.7921
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7266: real time 0.7364
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 151.8467: real time 151.9342
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.1694997E+01 (-0.1962619E-01)
number of electron 1526.0004988 magnetization
augmentation part 270.5041013 magnetization
Broyden mixing:
rms(total) = 0.76897E+01 rms(broyden)= 0.76897E+01
rms(prec ) = 0.10138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
2.0759 0.5596 0.5596 0.6418 0.6418 0.3547 0.3547 0.2722 0.2243 0.2243
0.1219 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -663576.76874576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.55114446
PAW double counting = 251946.31124322 -250282.48591653
entropy T*S EENTRO = -0.03942469
eigenvalues EBANDS = -28876.55833865
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.24923702 eV
energy without entropy = -1086.20981233 energy(sigma->0) = -1086.23609545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2129: real time 0.2129
SETDIJ: cpu time 0.0789: real time 0.0789
EDDAV: cpu time 151.5371: real time 151.6104
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7031: real time 0.7134
MIXING: cpu time 0.0244: real time 0.0244
--------------------------------------------
LOOP: cpu time 152.5622: real time 152.6457
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.4008952E-01 (-0.1350569E+00)
number of electron 1526.0005035 magnetization
augmentation part 270.6510303 magnetization
Broyden mixing:
rms(total) = 0.75597E+01 rms(broyden)= 0.75597E+01
rms(prec ) = 0.10225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
2.1087 1.1776 1.1776 0.6863 0.6863 0.3972 0.3972 0.2983 0.2983 0.2256
0.2256 0.1219 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -663658.61173362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7182.57940215
PAW double counting = 251097.11749265 -249436.43912416
entropy T*S EENTRO = -0.02207214
eigenvalues EBANDS = -28790.57391332
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.20914750 eV
energy without entropy = -1086.18707536 energy(sigma->0) = -1086.20179012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2309: real time 0.2308
SETDIJ: cpu time 0.0871: real time 0.0871
EDDAV: cpu time 149.4881: real time 149.5360
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7218: real time 0.7310
MIXING: cpu time 0.0173: real time 0.0173
--------------------------------------------
LOOP: cpu time 150.5507: real time 150.6076
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.2199491E+02 (-0.1514381E+01)
number of electron 1526.0004965 magnetization
augmentation part 269.4254937 magnetization
Broyden mixing:
rms(total) = 0.65411E+01 rms(broyden)= 0.65410E+01
rms(prec ) = 0.85573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
2.0925 1.3222 1.3222 0.7040 0.7040 0.4028 0.4028 0.2982 0.2982 0.2251
0.2251 0.1219 0.1839 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664160.50746264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.10447371
PAW double counting = 243712.03114097 -242072.12313005
entropy T*S EENTRO = -0.04222805
eigenvalues EBANDS = -28239.41783612
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.21424125 eV
energy without entropy = -1064.17201320 energy(sigma->0) = -1064.20016523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.4128: real time 0.4128
SETDIJ: cpu time 0.0731: real time 0.0731
EDDAV: cpu time 152.7117: real time 152.7631
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7301: real time 0.7383
MIXING: cpu time 0.0189: real time 0.0188
--------------------------------------------
LOOP: cpu time 153.9525: real time 154.0119
eigenvalue-minimisations : 9352
total energy-change (2. order) : 0.9912358E+01 (-0.3032967E+00)
number of electron 1526.0004940 magnetization
augmentation part 271.0830260 magnetization
Broyden mixing:
rms(total) = 0.60141E+01 rms(broyden)= 0.60140E+01
rms(prec ) = 0.78612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
2.0578 1.4100 1.4100 0.7146 0.7146 0.4060 0.4060 0.2917 0.2917 0.1219
0.2271 0.2271 0.2106 0.2106 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664173.78509593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7173.17680754
PAW double counting = 240284.14942517 -238655.82500269
entropy T*S EENTRO = -0.16139537
eigenvalues EBANDS = -28201.59742314
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1054.30188348 eV
energy without entropy = -1054.14048812 energy(sigma->0) = -1054.24808503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2058: real time 0.2057
SETDIJ: cpu time 0.0812: real time 0.0812
EDDAV: cpu time 146.9801: real time 147.0313
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7026: real time 0.7123
MIXING: cpu time 0.0260: real time 0.0260
--------------------------------------------
LOOP: cpu time 148.0015: real time 148.0623
eigenvalue-minimisations : 8976
total energy-change (2. order) : 0.5182086E+01 (-0.5428052E+00)
number of electron 1526.0004930 magnetization
augmentation part 270.3703714 magnetization
Broyden mixing:
rms(total) = 0.54569E+01 rms(broyden)= 0.54568E+01
rms(prec ) = 0.70641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
2.0688 1.4078 1.4078 0.7228 0.7228 0.4238 0.4238 0.2099 0.3063 0.3063
0.1219 0.2223 0.2223 0.2227 0.2227 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664394.20022807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7170.42439631
PAW double counting = 236031.12585066 -234411.37942720
entropy T*S EENTRO = -0.12045411
eigenvalues EBANDS = -27964.71073578
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1049.11979726 eV
energy without entropy = -1048.99934315 energy(sigma->0) = -1049.07964589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2310: real time 0.2310
SETDIJ: cpu time 0.0860: real time 0.0860
EDDAV: cpu time 162.1947: real time 162.2709
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8436: real time 0.8614
MIXING: cpu time 0.0220: real time 0.0220
--------------------------------------------
LOOP: cpu time 163.3833: real time 163.4772
eigenvalue-minimisations : 9880
total energy-change (2. order) : 0.8605332E+00 (-0.6731738E-01)
number of electron 1526.0004954 magnetization
augmentation part 270.2788570 magnetization
Broyden mixing:
rms(total) = 0.55008E+01 rms(broyden)= 0.55008E+01
rms(prec ) = 0.68322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5859
2.0406 1.4833 1.4833 0.7228 0.7228 0.4400 0.4400 0.4170 0.4170 0.3156
0.3156 0.1219 0.2242 0.2242 0.2163 0.2163 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664457.24860465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7170.43070513
PAW double counting = 236191.40070570 -234571.66208372
entropy T*S EENTRO = -0.13740264
eigenvalues EBANDS = -27900.78338479
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1048.25926404 eV
energy without entropy = -1048.12186140 energy(sigma->0) = -1048.21346316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2016: real time 0.2016
SETDIJ: cpu time 0.1051: real time 0.1051
EDDAV: cpu time 154.1177: real time 154.1711
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7156: real time 0.7247
MIXING: cpu time 0.0238: real time 0.0238
--------------------------------------------
LOOP: cpu time 155.1695: real time 155.2319
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.6519087E+01 (-0.7323566E+00)
number of electron 1526.0005008 magnetization
augmentation part 270.5881210 magnetization
Broyden mixing:
rms(total) = 0.49170E+01 rms(broyden)= 0.49166E+01
rms(prec ) = 0.56010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
2.0703 1.5797 1.5797 0.8393 0.8393 0.6935 0.6935 0.4307 0.4307 0.3228
0.3228 0.2247 0.2247 0.2583 0.1219 0.1584 0.1771 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664619.18689100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7167.16238768
PAW double counting = 232131.97218034 -230522.63520984
entropy T*S EENTRO = -0.02075696
eigenvalues EBANDS = -27718.77268850
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1041.74017735 eV
energy without entropy = -1041.71942039 energy(sigma->0) = -1041.73325836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0796: real time 0.0796
EDDAV: cpu time 153.2896: real time 153.3525
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.6838: real time 0.6971
MIXING: cpu time 0.0248: real time 0.0248
--------------------------------------------
LOOP: cpu time 154.3025: real time 154.3786
eigenvalue-minimisations : 9148
total energy-change (2. order) : 0.9923566E+00 (-0.3098329E+00)
number of electron 1526.0004954 magnetization
augmentation part 272.1826468 magnetization
Broyden mixing:
rms(total) = 0.47424E+01 rms(broyden)= 0.47423E+01
rms(prec ) = 0.57951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.1086 1.8448 1.8448 1.0232 1.0232 0.7197 0.7197 0.4522 0.4522 0.3407
0.3407 0.2756 0.1219 0.2254 0.2254 0.2160 0.2160 0.1616 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664427.84376094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7167.72855072
PAW double counting = 233064.99544066 -231453.25307586
entropy T*S EENTRO = -0.08627656
eigenvalues EBANDS = -27912.02949972
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1040.74782079 eV
energy without entropy = -1040.66154422 energy(sigma->0) = -1040.71906193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2003: real time 0.2002
SETDIJ: cpu time 0.0818: real time 0.0818
EDDAV: cpu time 155.9449: real time 156.0036
DOS: cpu time 0.0083: real time 0.0083
CHARGE: cpu time 0.7420: real time 0.7520
MIXING: cpu time 0.0259: real time 0.0259
--------------------------------------------
LOOP: cpu time 157.0037: real time 157.0724
eigenvalue-minimisations : 9352
total energy-change (2. order) : 0.5049144E+01 (-0.5647199E+00)
number of electron 1526.0004962 magnetization
augmentation part 272.5679375 magnetization
Broyden mixing:
rms(total) = 0.39342E+01 rms(broyden)= 0.39338E+01
rms(prec ) = 0.43595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.0916 2.0916 2.1322 1.1680 1.1680 0.7631 0.7631 0.4942 0.4942 0.3691
0.3691 0.1219 0.2867 0.2867 0.2241 0.2241 0.2307 0.2307 0.1582 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664516.68777073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.72963265
PAW double counting = 229370.34184849 -227767.12417347
entropy T*S EENTRO = -0.00798869
eigenvalues EBANDS = -27806.69102628
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1035.69867710 eV
energy without entropy = -1035.69068840 energy(sigma->0) = -1035.69601420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2113: real time 0.2113
SETDIJ: cpu time 0.0875: real time 0.0875
EDDAV: cpu time 152.3737: real time 152.4354
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7164: real time 0.7264
MIXING: cpu time 0.0279: real time 0.0279
--------------------------------------------
LOOP: cpu time 153.4227: real time 153.4943
eigenvalue-minimisations : 9056
total energy-change (2. order) : 0.2162431E+01 (-0.6891485E+00)
number of electron 1526.0005032 magnetization
augmentation part 273.1369571 magnetization
Broyden mixing:
rms(total) = 0.27662E+01 rms(broyden)= 0.27659E+01
rms(prec ) = 0.35485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
2.0913 2.0913 2.1354 1.2671 1.2671 0.8607 0.8607 0.5811 0.5811 0.4330
0.4330 0.3355 0.3355 0.1219 0.2830 0.2245 0.2245 0.2155 0.2155 0.1586
0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664574.06954875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.10136315
PAW double counting = 224986.81827919 -223394.39994966
entropy T*S EENTRO = -0.06380150
eigenvalues EBANDS = -27732.66338954
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1033.53624618 eV
energy without entropy = -1033.47244468 energy(sigma->0) = -1033.51497902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.3017: real time 0.3016
EDDAV: cpu time 155.0006: real time 155.0395
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.9485: real time 0.9571
MIXING: cpu time 0.0252: real time 0.0252
--------------------------------------------
LOOP: cpu time 156.4997: real time 156.5470
eigenvalue-minimisations : 9312
total energy-change (2. order) : 0.2957234E+01 (-0.7864051E+00)
number of electron 1526.0004968 magnetization
augmentation part 273.5125903 magnetization
Broyden mixing:
rms(total) = 0.17941E+01 rms(broyden)= 0.17934E+01
rms(prec ) = 0.20872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
2.0762 2.0762 2.1838 1.2472 1.2472 0.9424 0.9424 0.6393 0.6393 0.4564
0.4564 0.3442 0.3442 0.1219 0.2664 0.2664 0.2244 0.2244 0.2232 0.2232
0.1588 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664722.12952931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.61868720
PAW double counting = 219824.37929535 -218243.76510652
entropy T*S EENTRO = 0.03729138
eigenvalues EBANDS = -27566.46045130
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.57901227 eV
energy without entropy = -1030.61630365 energy(sigma->0) = -1030.59144273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1975: real time 0.1975
SETDIJ: cpu time 0.0848: real time 0.0848
EDDAV: cpu time 157.3638: real time 157.4426
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.7581: real time 0.7694
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 158.4418: real time 158.5319
eigenvalue-minimisations : 9456
total energy-change (2. order) :-0.1819689E+01 (-0.5557083E+00)
number of electron 1526.0004973 magnetization
augmentation part 273.7390432 magnetization
Broyden mixing:
rms(total) = 0.17649E+01 rms(broyden)= 0.17647E+01
rms(prec ) = 0.20675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.2015 2.2015 2.1738 1.2181 1.2181 0.9942 0.9942 0.6458 0.6458 0.4705
0.4705 0.3515 0.3515 0.1219 0.2875 0.2875 0.2244 0.2244 0.2624 0.2177
0.2177 0.1586 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664581.61162227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.43406760
PAW double counting = 218986.86144166 -217407.72455743
entropy T*S EENTRO = 0.08058714
eigenvalues EBANDS = -27707.17941876
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.39870113 eV
energy without entropy = -1032.47928827 energy(sigma->0) = -1032.42556351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.4518: real time 0.4516
SETDIJ: cpu time 0.0720: real time 0.0720
EDDAV: cpu time 162.0575: real time 162.1193
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7849: real time 0.7945
MIXING: cpu time 0.0314: real time 0.0314
--------------------------------------------
LOOP: cpu time 163.4028: real time 163.4740
eigenvalue-minimisations : 9800
total energy-change (2. order) :-0.2855536E+01 (-0.1378253E+00)
number of electron 1526.0005023 magnetization
augmentation part 273.7388277 magnetization
Broyden mixing:
rms(total) = 0.19750E+01 rms(broyden)= 0.19747E+01
rms(prec ) = 0.24812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.3461 2.3461 2.1868 1.2243 1.2243 1.0421 1.0421 0.6777 0.6777 0.4964
0.4964 0.3897 0.3897 0.3387 0.3387 0.1219 0.2244 0.2244 0.2690 0.2690
0.2199 0.2199 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664441.13205892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.47521510
PAW double counting = 219967.20790798 -218385.90270949
entropy T*S EENTRO = -0.04408471
eigenvalues EBANDS = -27853.59930829
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1035.25423739 eV
energy without entropy = -1035.21015269 energy(sigma->0) = -1035.23954249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2080: real time 0.2080
SETDIJ: cpu time 0.0933: real time 0.0933
EDDAV: cpu time 153.7464: real time 153.8286
DOS: cpu time 0.0074: real time 0.0074
CHARGE: cpu time 0.7487: real time 0.7621
MIXING: cpu time 0.0406: real time 0.0406
--------------------------------------------
LOOP: cpu time 154.8452: real time 154.9407
eigenvalue-minimisations : 9192
total energy-change (2. order) :-0.9476656E+00 (-0.5591197E-01)
number of electron 1526.0004998 magnetization
augmentation part 273.6725440 magnetization
Broyden mixing:
rms(total) = 0.18697E+01 rms(broyden)= 0.18697E+01
rms(prec ) = 0.24456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
2.2991 2.2991 2.1427 1.3771 1.3771 1.2402 1.2402 0.7321 0.7321 0.5878
0.5878 0.4545 0.4545 0.3497 0.3497 0.1219 0.3036 0.3036 0.2244 0.2244
0.2585 0.2197 0.2197 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664406.48845942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.06808493
PAW double counting = 220484.38418067 -218903.02086900
entropy T*S EENTRO = -0.06053544
eigenvalues EBANDS = -27889.82510569
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1036.20190303 eV
energy without entropy = -1036.14136758 energy(sigma->0) = -1036.18172454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2561: real time 0.2560
SETDIJ: cpu time 0.0769: real time 0.0769
EDDAV: cpu time 154.2362: real time 154.3079
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7439: real time 0.7532
MIXING: cpu time 0.0340: real time 0.0340
--------------------------------------------
LOOP: cpu time 155.3530: real time 155.4340
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.2688434E+00 (-0.3014868E+00)
number of electron 1526.0004975 magnetization
augmentation part 273.7745463 magnetization
Broyden mixing:
rms(total) = 0.12535E+01 rms(broyden)= 0.12528E+01
rms(prec ) = 0.15992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.1659 2.1659 1.9296 1.5159 1.5159 1.4247 1.4247 0.7189 0.7189 0.6904
0.6904 0.4678 0.4678 0.3556 0.3556 0.1219 0.3179 0.3179 0.2244 0.2244
0.2867 0.2192 0.2192 0.2325 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664520.15548726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.68472881
PAW double counting = 218112.20743294 -216538.74909151
entropy T*S EENTRO = 0.07106915
eigenvalues EBANDS = -27766.73251269
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1035.93305963 eV
energy without entropy = -1036.00412878 energy(sigma->0) = -1035.95674935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1995: real time 0.1995
SETDIJ: cpu time 0.0782: real time 0.0782
EDDAV: cpu time 156.0111: real time 156.0733
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7132: real time 0.7298
MIXING: cpu time 0.0357: real time 0.0357
--------------------------------------------
LOOP: cpu time 157.0438: real time 157.1226
eigenvalue-minimisations : 9120
total energy-change (2. order) :-0.9999467E+00 (-0.2202598E+00)
number of electron 1526.0004969 magnetization
augmentation part 273.9096112 magnetization
Broyden mixing:
rms(total) = 0.83049E+00 rms(broyden)= 0.83026E+00
rms(prec ) = 0.12386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7322
2.3821 2.3821 2.0503 1.5456 1.5456 1.3462 1.3462 0.7335 0.7335 0.6596
0.6596 0.4674 0.4674 0.3507 0.3507 0.3256 0.3256 0.1219 0.2244 0.2244
0.2915 0.2212 0.2212 0.2375 0.2375 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664608.65831944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.54562769
PAW double counting = 216227.30628703 -214660.72835371
entropy T*S EENTRO = 0.02314057
eigenvalues EBANDS = -27671.16218937
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1036.93300630 eV
energy without entropy = -1036.95614687 energy(sigma->0) = -1036.94071982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3391: real time 0.3391
SETDIJ: cpu time 0.1186: real time 0.1186
EDDAV: cpu time 159.1772: real time 159.2839
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.8079: real time 0.8192
MIXING: cpu time 0.0627: real time 0.0628
--------------------------------------------
LOOP: cpu time 160.5135: real time 160.6313
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.2096931E+00 (-0.4042177E-01)
number of electron 1526.0005006 magnetization
augmentation part 273.9098048 magnetization
Broyden mixing:
rms(total) = 0.79289E+00 rms(broyden)= 0.79287E+00
rms(prec ) = 0.12151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
2.4726 2.4726 2.1424 1.5503 1.5503 1.2855 1.2855 0.7316 0.7316 0.6207
0.6207 0.4526 0.4526 0.4568 0.4568 0.3511 0.3511 0.1219 0.3087 0.3087
0.2244 0.2244 0.2747 0.2193 0.2193 0.2267 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664619.85369740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.62749776
PAW double counting = 216521.95805824 -214955.68424624
entropy T*S EENTRO = 0.04201221
eigenvalues EBANDS = -27659.55373871
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1036.72331322 eV
energy without entropy = -1036.76532543 energy(sigma->0) = -1036.73731729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1977: real time 0.1976
SETDIJ: cpu time 0.0720: real time 0.0720
EDDAV: cpu time 156.5981: real time 156.6645
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6992: real time 0.7162
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 157.6076: real time 157.6909
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.6280941E+00 (-0.8650663E-02)
number of electron 1526.0004989 magnetization
augmentation part 273.9023181 magnetization
Broyden mixing:
rms(total) = 0.80245E+00 rms(broyden)= 0.80245E+00
rms(prec ) = 0.12010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
2.4752 2.4752 2.2078 1.6270 1.6270 1.1911 1.1911 1.0277 1.0277 0.6907
0.6907 0.6154 0.6154 0.4679 0.4679 0.3736 0.3736 0.3366 0.3366 0.1219
0.2962 0.2244 0.2244 0.2601 0.2197 0.2197 0.1587 0.1587 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664629.39479985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.69810014
PAW double counting = 216817.80611015 -215250.80596538
entropy T*S EENTRO = 0.04577369
eigenvalues EBANDS = -27650.18523880
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1036.09521911 eV
energy without entropy = -1036.14099280 energy(sigma->0) = -1036.11047701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2306: real time 0.2306
SETDIJ: cpu time 0.2365: real time 0.2365
EDDAV: cpu time 149.3084: real time 149.3877
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6779: real time 0.6870
MIXING: cpu time 0.0378: real time 0.0378
--------------------------------------------
LOOP: cpu time 150.4962: real time 150.5846
eigenvalue-minimisations : 9096
total energy-change (2. order) : 0.1968631E+01 (-0.2770833E-01)
number of electron 1526.0005008 magnetization
augmentation part 273.8647740 magnetization
Broyden mixing:
rms(total) = 0.73723E+00 rms(broyden)= 0.73720E+00
rms(prec ) = 0.11442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
2.5776 2.5776 1.9777 1.7243 1.7243 1.3239 1.3239 1.3014 1.3014 0.6991
0.6991 0.6661 0.6661 0.4772 0.4772 0.4399 0.4399 0.3457 0.3457 0.1219
0.2244 0.2244 0.3043 0.2910 0.2621 0.2196 0.2196 0.1587 0.1587 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664741.60760896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.13210021
PAW double counting = 216448.89623264 -214882.70437608
entropy T*S EENTRO = 0.02169386
eigenvalues EBANDS = -27534.60543062
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1034.12658802 eV
energy without entropy = -1034.14828188 energy(sigma->0) = -1034.13381931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2150: real time 0.2150
SETDIJ: cpu time 0.3603: real time 0.3603
EDDAV: cpu time 148.3167: real time 148.3930
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.6914: real time 0.7015
MIXING: cpu time 0.0414: real time 0.0414
--------------------------------------------
LOOP: cpu time 149.6317: real time 149.7181
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.1909879E+01 (-0.3194828E-01)
number of electron 1526.0004998 magnetization
augmentation part 273.9432011 magnetization
Broyden mixing:
rms(total) = 0.62722E+00 rms(broyden)= 0.62720E+00
rms(prec ) = 0.10052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
2.9473 2.9473 1.9577 1.7471 1.7471 1.3422 1.3422 1.3224 1.3224 0.7114
0.7114 0.6279 0.6279 0.4782 0.4782 0.4246 0.4246 0.1219 0.3445 0.3445
0.2244 0.2244 0.3176 0.3176 0.2981 0.2196 0.2196 0.1587 0.1587 0.2590
0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664824.70898501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.35365907
PAW double counting = 215766.47180411 -214201.84313590
entropy T*S EENTRO = 0.04156387
eigenvalues EBANDS = -27447.27241565
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.21670858 eV
energy without entropy = -1032.25827245 energy(sigma->0) = -1032.23056321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2309: real time 0.2309
SETDIJ: cpu time 0.1041: real time 0.1041
EDDAV: cpu time 153.1423: real time 153.2238
DOS: cpu time 0.0420: real time 0.0420
CHARGE: cpu time 0.7739: real time 0.7765
MIXING: cpu time 0.0385: real time 0.0385
--------------------------------------------
LOOP: cpu time 154.3324: real time 154.4164
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.7731718E+00 (-0.1323632E-01)
number of electron 1526.0005010 magnetization
augmentation part 273.9734562 magnetization
Broyden mixing:
rms(total) = 0.57820E+00 rms(broyden)= 0.57817E+00
rms(prec ) = 0.91573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
2.9763 2.9763 1.8875 1.7623 1.7623 1.3558 1.3558 1.3676 1.3676 0.7124
0.7124 0.6054 0.6054 0.4820 0.4820 0.4361 0.4361 0.1219 0.3737 0.3481
0.3481 0.3365 0.3303 0.2244 0.2244 0.1587 0.1587 0.2196 0.2196 0.2678
0.2678 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664842.37617641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.16880693
PAW double counting = 215725.85986048 -214161.26439467
entropy T*S EENTRO = 0.04314879
eigenvalues EBANDS = -27428.61558283
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.44353678 eV
energy without entropy = -1031.48668557 energy(sigma->0) = -1031.45791971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1891: real time 0.1891
SETDIJ: cpu time 0.0782: real time 0.0782
EDDAV: cpu time 144.8087: real time 144.8847
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.8271: real time 0.8399
MIXING: cpu time 0.0369: real time 0.0369
--------------------------------------------
LOOP: cpu time 145.9454: real time 146.0341
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.3592377E+00 (-0.4262505E-02)
number of electron 1526.0005001 magnetization
augmentation part 274.0029422 magnetization
Broyden mixing:
rms(total) = 0.52843E+00 rms(broyden)= 0.52842E+00
rms(prec ) = 0.85696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7795
2.8643 2.8643 1.7703 1.7703 1.5109 1.5257 1.5257 1.3794 1.3794 0.7164
0.7164 0.6539 0.6539 0.7018 0.4796 0.4796 0.4854 0.4854 0.3705 0.3705
0.1219 0.3333 0.3333 0.2244 0.2244 0.1587 0.1587 0.2196 0.2196 0.2756
0.2756 0.2481 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664859.61560336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.91492412
PAW double counting = 215484.46933324 -213920.47654528
entropy T*S EENTRO = 0.04077693
eigenvalues EBANDS = -27410.15798563
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.08429904 eV
energy without entropy = -1031.12507597 energy(sigma->0) = -1031.09789135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1591: real time 0.1591
SETDIJ: cpu time 0.0644: real time 0.0644
EDDAV: cpu time 149.7200: real time 149.8244
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8936: real time 0.9052
MIXING: cpu time 0.0424: real time 0.0424
--------------------------------------------
LOOP: cpu time 150.8858: real time 151.0016
eigenvalue-minimisations : 9056
total energy-change (2. order) : 0.2261960E+00 (-0.4490265E-02)
number of electron 1526.0005010 magnetization
augmentation part 274.0426512 magnetization
Broyden mixing:
rms(total) = 0.47746E+00 rms(broyden)= 0.47745E+00
rms(prec ) = 0.79588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
2.9017 2.9017 1.8495 1.8495 1.6484 1.6484 1.3475 1.3475 1.4307 0.9145
0.9145 0.8437 0.6844 0.6844 0.4809 0.4809 0.4781 0.4781 0.4026 0.4026
0.1219 0.3330 0.3330 0.2244 0.2244 0.2960 0.2960 0.1587 0.1587 0.2196
0.2196 0.2573 0.2275 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664888.93509222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.47437388
PAW double counting = 214934.36724201 -213371.85154169
entropy T*S EENTRO = 0.03696915
eigenvalues EBANDS = -27378.69085514
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.85810308 eV
energy without entropy = -1030.89507223 energy(sigma->0) = -1030.87042613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1935: real time 0.1934
SETDIJ: cpu time 0.3025: real time 0.3025
EDDAV: cpu time 141.5955: real time 141.6598
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6660: real time 0.6785
MIXING: cpu time 0.0491: real time 0.0491
--------------------------------------------
LOOP: cpu time 142.8127: real time 142.8895
eigenvalue-minimisations : 9464
total energy-change (2. order) : 0.4581394E+00 (-0.2556328E-02)
number of electron 1526.0005014 magnetization
augmentation part 274.0604770 magnetization
Broyden mixing:
rms(total) = 0.45305E+00 rms(broyden)= 0.45304E+00
rms(prec ) = 0.74176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
3.0924 3.0924 1.9961 1.9961 1.6439 1.6439 1.7427 1.3436 1.3436 0.9911
0.9911 0.6972 0.6972 0.6656 0.5519 0.4793 0.4793 0.4597 0.4597 0.3964
0.1219 0.3371 0.3371 0.2244 0.2244 0.3176 0.3176 0.1587 0.1587 0.2196
0.2196 0.2678 0.2678 0.2282 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664916.51369175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.22540189
PAW double counting = 214692.46107286 -213130.63354819
entropy T*S EENTRO = 0.03496838
eigenvalues EBANDS = -27349.71496778
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.39996366 eV
energy without entropy = -1030.43493204 energy(sigma->0) = -1030.41161979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2550: real time 0.2550
SETDIJ: cpu time 0.0795: real time 0.0795
EDDAV: cpu time 126.2217: real time 126.3124
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6114: real time 0.6198
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 127.2113: real time 127.3103
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.6594258E+00 (-0.3032087E-02)
number of electron 1526.0005016 magnetization
augmentation part 274.0532453 magnetization
Broyden mixing:
rms(total) = 0.43273E+00 rms(broyden)= 0.43272E+00
rms(prec ) = 0.69764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
3.3272 3.3272 2.1062 2.1062 1.8143 1.6420 1.6420 1.3390 1.3390 1.0546
1.0546 0.7144 0.7144 0.6936 0.6936 0.4819 0.4819 0.4890 0.4890 0.4097
0.4097 0.1219 0.3427 0.3427 0.2244 0.2244 0.1587 0.1587 0.2196 0.2196
0.3149 0.2832 0.2832 0.2577 0.2272 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664944.91194488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.13549496
PAW double counting = 214667.65710757 -213105.80541872
entropy T*S EENTRO = 0.03283679
eigenvalues EBANDS = -27320.58941451
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.74053786 eV
energy without entropy = -1029.77337465 energy(sigma->0) = -1029.75148345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1660: real time 0.1660
SETDIJ: cpu time 0.0638: real time 0.0638
EDDAV: cpu time 108.7670: real time 108.8365
DOS: cpu time 0.0039: real time 0.0038
CHARGE: cpu time 0.7287: real time 0.7350
MIXING: cpu time 0.0417: real time 0.0417
--------------------------------------------
LOOP: cpu time 109.7716: real time 109.8474
eigenvalue-minimisations : 9424
total energy-change (2. order) : 0.8748825E+00 (-0.4240538E-02)
number of electron 1526.0005019 magnetization
augmentation part 274.0172863 magnetization
Broyden mixing:
rms(total) = 0.41463E+00 rms(broyden)= 0.41462E+00
rms(prec ) = 0.66213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
3.4476 3.4476 2.1181 2.1181 1.9782 1.6449 1.6449 1.3264 1.3264 1.1907
1.1907 0.8074 0.8074 0.7043 0.7043 0.5047 0.5047 0.4805 0.4805 0.4275
0.4275 0.4019 0.1219 0.3383 0.3383 0.2244 0.2244 0.1587 0.1587 0.2196
0.2196 0.3001 0.3001 0.2589 0.2589 0.2276 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -664990.12480434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.12266410
PAW double counting = 214692.85847602 -213130.64242090
entropy T*S EENTRO = 0.03132056
eigenvalues EBANDS = -27274.85169170
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.86565533 eV
energy without entropy = -1028.89697589 energy(sigma->0) = -1028.87609552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1902: real time 0.1902
SETDIJ: cpu time 0.0657: real time 0.0657
EDDAV: cpu time 110.0253: real time 110.0928
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5572: real time 0.5647
MIXING: cpu time 0.0414: real time 0.0414
--------------------------------------------
LOOP: cpu time 110.8838: real time 110.9588
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.8962731E+00 (-0.5283339E-02)
number of electron 1526.0005020 magnetization
augmentation part 273.9666591 magnetization
Broyden mixing:
rms(total) = 0.39248E+00 rms(broyden)= 0.39246E+00
rms(prec ) = 0.62076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
3.6088 3.6088 2.1067 2.0184 2.0184 1.6493 1.6493 1.3195 1.3195 1.3150
1.3150 0.8669 0.8669 0.6943 0.6943 0.5165 0.5165 0.4790 0.4790 0.4429
0.4429 0.4389 0.1219 0.3399 0.3399 0.2244 0.2244 0.1587 0.1587 0.3080
0.3080 0.2196 0.2196 0.2709 0.2709 0.2516 0.2286 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665042.40052178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.11592557
PAW double counting = 214741.07024266 -213178.46831002
entropy T*S EENTRO = 0.03066232
eigenvalues EBANDS = -27222.05818188
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.96938220 eV
energy without entropy = -1028.00004452 energy(sigma->0) = -1027.97960297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1497: real time 0.1497
SETDIJ: cpu time 0.0519: real time 0.0519
EDDAV: cpu time 107.8195: real time 107.8763
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6240: real time 0.6321
MIXING: cpu time 0.0426: real time 0.0426
--------------------------------------------
LOOP: cpu time 108.6930: real time 108.7579
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.4052455E+00 (-0.1456924E-02)
number of electron 1526.0005024 magnetization
augmentation part 273.9470952 magnetization
Broyden mixing:
rms(total) = 0.38446E+00 rms(broyden)= 0.38445E+00
rms(prec ) = 0.60539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
3.5789 3.5789 2.0925 2.0146 2.0146 1.6502 1.6502 1.3211 1.3211 1.3181
1.3181 0.8678 0.8678 0.6950 0.6950 0.4792 0.4792 0.5129 0.5129 0.0793
0.4531 0.4423 0.4423 0.1219 0.3403 0.3403 0.2244 0.2244 0.3092 0.3092
0.1587 0.1587 0.2196 0.2196 0.2756 0.2688 0.2525 0.2285 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665063.41258586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.08019727
PAW double counting = 214741.25966040 -213178.48818725
entropy T*S EENTRO = 0.02951178
eigenvalues EBANDS = -27200.77353397
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.56413669 eV
energy without entropy = -1027.59364847 energy(sigma->0) = -1027.57397395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1643: real time 0.1643
SETDIJ: cpu time 0.0671: real time 0.0670
EDDAV: cpu time 104.5642: real time 104.6326
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6353: real time 0.6420
MIXING: cpu time 0.0416: real time 0.0416
--------------------------------------------
LOOP: cpu time 105.4761: real time 105.5511
eigenvalue-minimisations : 8664
total energy-change (2. order) :-0.1933128E+00 (-0.3015676E-03)
number of electron 1526.0005024 magnetization
augmentation part 273.9569228 magnetization
Broyden mixing:
rms(total) = 0.39124E+00 rms(broyden)= 0.39124E+00
rms(prec ) = 0.61417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
3.4841 3.4841 2.0950 1.9391 1.9391 1.6615 1.6615 1.3275 1.3275 1.4045
1.4045 1.2241 0.8900 0.8900 0.6982 0.6982 0.4792 0.4792 0.4958 0.4958
0.4843 0.4843 0.4571 0.1219 0.3436 0.3436 0.2244 0.2244 0.1587 0.1587
0.3279 0.3279 0.2196 0.2196 0.2961 0.2961 0.2568 0.2568 0.2281 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665053.45522980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.08861519
PAW double counting = 214722.05249748 -213159.39292690
entropy T*S EENTRO = 0.02942142
eigenvalues EBANDS = -27210.82062779
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.75744947 eV
energy without entropy = -1027.78687089 energy(sigma->0) = -1027.76725661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1411: real time 0.1410
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 110.9122: real time 111.0036
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5560: real time 0.5628
MIXING: cpu time 0.0461: real time 0.0461
--------------------------------------------
LOOP: cpu time 111.7059: real time 111.8039
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.4395263E+00 (-0.1204749E-02)
number of electron 1526.0005024 magnetization
augmentation part 273.9759844 magnetization
Broyden mixing:
rms(total) = 0.40773E+00 rms(broyden)= 0.40773E+00
rms(prec ) = 0.63384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
3.3828 3.3828 1.9439 1.9439 1.9606 1.6612 1.6612 1.3305 1.3305 1.4297
1.4297 0.7884 0.7884 0.8884 0.8884 0.6992 0.6992 0.5484 0.4795 0.4795
0.4953 0.4953 0.4463 0.4463 0.1219 0.3426 0.3426 0.2244 0.2244 0.1587
0.1587 0.2196 0.2196 0.3277 0.3277 0.2953 0.2953 0.2587 0.2551 0.2281
0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665032.54671131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.12607231
PAW double counting = 214689.07236164 -213126.66577733
entropy T*S EENTRO = 0.02879405
eigenvalues EBANDS = -27231.95251609
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.19697580 eV
energy without entropy = -1028.22576985 energy(sigma->0) = -1028.20657382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1897: real time 0.1896
SETDIJ: cpu time 0.1163: real time 0.1163
EDDAV: cpu time 97.9213: real time 97.9721
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5315: real time 0.5391
MIXING: cpu time 0.0511: real time 0.0511
--------------------------------------------
LOOP: cpu time 98.8138: real time 98.8722
eigenvalue-minimisations : 8384
total energy-change (2. order) : 0.2615045E+00 (-0.3093992E-03)
number of electron 1526.0005023 magnetization
augmentation part 273.9706873 magnetization
Broyden mixing:
rms(total) = 0.39928E+00 rms(broyden)= 0.39928E+00
rms(prec ) = 0.62143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
3.1261 3.1261 2.7419 2.7419 1.8049 1.8049 1.6834 1.6834 1.3442 1.3442
1.4244 1.4244 0.9998 0.8993 0.8993 0.7027 0.7027 0.6637 0.4798 0.4798
0.4864 0.4864 0.4420 0.4420 0.1219 0.3904 0.3417 0.3417 0.2244 0.2244
0.1587 0.1587 0.2196 0.2196 0.3142 0.3011 0.3011 0.2573 0.2573 0.2283
0.2266 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665045.83343889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.06971585
PAW double counting = 214663.55711080 -213101.10169295
entropy T*S EENTRO = 0.02931259
eigenvalues EBANDS = -27218.39727958
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.93547126 eV
energy without entropy = -1027.96478385 energy(sigma->0) = -1027.94524212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1629: real time 0.1628
SETDIJ: cpu time 0.0612: real time 0.0612
EDDAV: cpu time 91.5928: real time 91.6539
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.4921: real time 0.5001
MIXING: cpu time 0.0524: real time 0.0524
--------------------------------------------
LOOP: cpu time 92.3651: real time 92.4341
eigenvalue-minimisations : 8968
total energy-change (2. order) : 0.1231091E+01 (-0.8853134E-02)
number of electron 1526.0005026 magnetization
augmentation part 273.9121809 magnetization
Broyden mixing:
rms(total) = 0.34581E+00 rms(broyden)= 0.34578E+00
rms(prec ) = 0.53314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
3.1032 3.1032 2.7257 2.7257 1.7451 1.7451 1.6858 1.6858 1.3459 1.3459
1.4133 1.4133 1.0175 0.9013 0.9013 0.7027 0.7027 0.6534 0.4797 0.4797
0.4874 0.4874 0.0907 0.4421 0.4421 0.1219 0.3917 0.3415 0.3415 0.2244
0.2244 0.1587 0.1587 0.2196 0.2196 0.3074 0.3074 0.3009 0.2574 0.2574
0.2283 0.2267 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665115.39390079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.74124821
PAW double counting = 214474.74843154 -212912.22002107
entropy T*S EENTRO = 0.02995894
eigenvalues EBANDS = -27147.35089806
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.70438030 eV
energy without entropy = -1026.73433924 energy(sigma->0) = -1026.71436661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1625: real time 0.1625
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 85.1540: real time 85.2233
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.4879: real time 0.4958
MIXING: cpu time 0.0501: real time 0.0501
--------------------------------------------
LOOP: cpu time 85.9108: real time 85.9881
eigenvalue-minimisations : 9096
total energy-change (2. order) : 0.6649884E-02 (-0.7630267E-03)
number of electron 1526.0005028 magnetization
augmentation part 273.9110378 magnetization
Broyden mixing:
rms(total) = 0.34525E+00 rms(broyden)= 0.34524E+00
rms(prec ) = 0.53227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
2.9833 2.9833 2.6726 2.6726 1.6991 1.6991 1.6816 1.6816 1.3483 1.3483
1.4319 1.4319 1.1102 0.8990 0.8990 0.7023 0.7023 0.6356 0.2213 0.4797
0.4797 0.4886 0.4886 0.4460 0.4460 0.3739 0.3418 0.3418 0.1219 0.2244
0.2244 0.3176 0.3003 0.3003 0.2196 0.2196 0.1587 0.1587 0.0724 0.2572
0.2572 0.2283 0.2266 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665115.67922798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.73833411
PAW double counting = 214473.85564639 -212911.32454310
entropy T*S EENTRO = 0.02988734
eigenvalues EBANDS = -27147.05862809
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.69773042 eV
energy without entropy = -1026.72761775 energy(sigma->0) = -1026.70769286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1528: real time 0.1528
SETDIJ: cpu time 0.0507: real time 0.0507
EDDAV: cpu time 77.7056: real time 77.8226
DOS: cpu time 0.0081: real time 0.0081
CHARGE: cpu time 0.5110: real time 0.5207
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 78.4761: real time 78.6028
eigenvalue-minimisations : 8248
total energy-change (2. order) :-0.1327503E+00 (-0.2143909E-03)
number of electron 1526.0005028 magnetization
augmentation part 273.9217078 magnetization
Broyden mixing:
rms(total) = 0.35224E+00 rms(broyden)= 0.35224E+00
rms(prec ) = 0.54502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
2.4150 2.4150 1.6571 1.6571 1.9491 1.9491 1.8510 1.3700 1.3700 0.6852
1.2066 1.2066 0.9251 0.9251 0.6990 0.6990 0.6778 0.5798 0.1292 0.1292
0.0498 0.4776 0.4776 0.2627 0.2627 0.4321 0.4321 0.3849 0.3849 0.1629
0.2302 0.2302 0.3165 0.3027 0.2266 0.2278 0.2723 0.2580 0.2580 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665106.86243024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.77876594
PAW double counting = 214504.83548886 -212942.27048728
entropy T*S EENTRO = 0.03051157
eigenvalues EBANDS = -27156.08313054
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.83048076 eV
energy without entropy = -1026.86099233 energy(sigma->0) = -1026.84065128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1427: real time 0.1426
SETDIJ: cpu time 0.0503: real time 0.0503
EDDAV: cpu time 83.2489: real time 83.2970
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4865: real time 0.4971
MIXING: cpu time 0.0462: real time 0.0463
--------------------------------------------
LOOP: cpu time 83.9785: real time 84.0373
eigenvalue-minimisations : 9016
total energy-change (2. order) : 0.1025559E+01 (-0.1878362E-01)
number of electron 1526.0005030 magnetization
augmentation part 273.6803932 magnetization
Broyden mixing:
rms(total) = 0.26317E+00 rms(broyden)= 0.26296E+00
rms(prec ) = 0.35852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.5164 2.5164 1.9771 1.9771 1.6373 1.6373 1.8115 1.3308 1.3308 1.0781
1.0781 1.0012 1.0012 0.4064 0.4064 0.8132 0.6852 0.6852 0.5552 0.0455
0.0895 0.0895 0.4642 0.4642 0.4359 0.4359 0.2608 0.2608 0.1598 0.3770
0.3770 0.2350 0.2350 0.3099 0.3099 0.2264 0.2275 0.2729 0.2578 0.2578
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665187.34959799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.55255659
PAW double counting = 214385.85054272 -212823.26208649
entropy T*S EENTRO = 0.04115906
eigenvalues EBANDS = -27074.37829698
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.80492217 eV
energy without entropy = -1025.84608122 energy(sigma->0) = -1025.81864185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1690: real time 0.1689
SETDIJ: cpu time 0.0495: real time 0.0495
EDDAV: cpu time 83.7523: real time 83.7963
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5012: real time 0.5103
MIXING: cpu time 0.0484: real time 0.0484
--------------------------------------------
LOOP: cpu time 84.5242: real time 84.5772
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.1341890E+00 (-0.1258493E-02)
number of electron 1526.0005033 magnetization
augmentation part 273.5801809 magnetization
Broyden mixing:
rms(total) = 0.23708E+00 rms(broyden)= 0.23703E+00
rms(prec ) = 0.29738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
2.6434 2.6434 1.8213 1.8213 2.0341 2.0341 1.6185 1.4169 1.4169 1.2272
1.2272 1.0688 0.9461 0.9461 0.5759 0.5759 0.6634 0.6634 0.5539 0.0378
0.4839 0.4839 0.0921 0.1273 0.1273 0.4078 0.4078 0.4062 0.3057 0.3057
0.1467 0.3657 0.2410 0.2410 0.3050 0.3050 0.2281 0.2267 0.2587 0.2587
0.2511 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665206.00254011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.54092534
PAW double counting = 214377.94438344 -212815.35029444
entropy T*S EENTRO = 0.05090732
eigenvalues EBANDS = -27055.59491565
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.67073317 eV
energy without entropy = -1025.72164050 energy(sigma->0) = -1025.68770228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1459: real time 0.1458
SETDIJ: cpu time 0.0501: real time 0.0501
EDDAV: cpu time 81.3334: real time 81.3834
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.4551: real time 0.4692
MIXING: cpu time 0.0540: real time 0.0540
--------------------------------------------
LOOP: cpu time 82.0430: real time 82.1070
eigenvalue-minimisations : 8792
total energy-change (2. order) :-0.1675629E-01 (-0.4512551E-01)
number of electron 1526.0005024 magnetization
augmentation part 272.9677823 magnetization
Broyden mixing:
rms(total) = 0.25161E+00 rms(broyden)= 0.25137E+00
rms(prec ) = 0.40221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7476
2.5859 2.5859 1.7950 1.7950 2.0295 2.0295 1.6216 1.4391 1.4391 1.2685
1.2685 1.0669 0.9485 0.9485 0.5598 0.5598 0.6652 0.6652 0.5563 0.0098
0.4808 0.4808 0.0599 0.4078 0.4078 0.0895 0.1396 0.1396 0.1278 0.4074
0.3073 0.3073 0.3638 0.2442 0.2442 0.3038 0.3038 0.2279 0.2266 0.2569
0.2569 0.2500 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665230.39127393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.46868688
PAW double counting = 214381.33396397 -212818.61395960
entropy T*S EENTRO = -0.06311922
eigenvalues EBANDS = -27031.16258850
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.68748946 eV
energy without entropy = -1025.62437024 energy(sigma->0) = -1025.66644972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1403: real time 0.1403
SETDIJ: cpu time 0.0456: real time 0.0456
EDDAV: cpu time 78.7835: real time 78.8433
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.4761: real time 0.4876
MIXING: cpu time 0.0511: real time 0.0511
--------------------------------------------
LOOP: cpu time 79.5017: real time 79.5729
eigenvalue-minimisations : 8472
total energy-change (2. order) : 0.7087048E-01 (-0.2712471E-01)
number of electron 1526.0005043 magnetization
augmentation part 273.3707672 magnetization
Broyden mixing:
rms(total) = 0.17882E+00 rms(broyden)= 0.17872E+00
rms(prec ) = 0.20051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.3843 2.3843 1.9370 1.9370 2.1061 1.6353 1.6353 1.6559 1.6559 1.3043
1.3043 1.0297 1.0297 1.0388 0.6981 0.6981 0.6779 0.6779 0.5547 0.3191
0.3191 0.4822 0.4822 0.0478 0.0897 0.0897 0.0732 0.4273 0.4273 0.2605
0.2605 0.3773 0.3773 0.1642 0.3235 0.3089 0.2259 0.2259 0.2677 0.2677
0.2712 0.2528 0.2234 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665215.91921770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.47727396
PAW double counting = 214379.27859713 -212816.68104848
entropy T*S EENTRO = -0.00349882
eigenvalues EBANDS = -27045.50952600
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.61661898 eV
energy without entropy = -1025.61312015 energy(sigma->0) = -1025.61545270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1619: real time 0.1618
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 81.6872: real time 81.7418
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4869: real time 0.4944
MIXING: cpu time 0.0499: real time 0.0499
--------------------------------------------
LOOP: cpu time 82.4358: real time 82.4978
eigenvalue-minimisations : 8832
total energy-change (2. order) :-0.8532154E-01 (-0.2613193E-01)
number of electron 1526.0005033 magnetization
augmentation part 272.9429532 magnetization
Broyden mixing:
rms(total) = 0.26592E+00 rms(broyden)= 0.26583E+00
rms(prec ) = 0.42997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.7650 2.7650 2.8364 1.8491 1.8491 2.3117 2.1486 1.8191 1.2879 1.2879
1.0608 1.0608 0.0460 0.0460 0.2542 0.2542 0.5664 0.5664 0.5919 0.4989
0.4989 0.5286 0.5286 0.0658 0.1061 0.4068 0.4068 0.3792 0.3265 0.3265
0.2791 0.2791 0.3001 0.3001 0.2174 0.2263 0.2274 0.2531 0.2611 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665223.72450628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.38746673
PAW double counting = 214360.13671069 -212797.45827843
entropy T*S EENTRO = -0.06400410
eigenvalues EBANDS = -27037.72013007
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.70194052 eV
energy without entropy = -1025.63793643 energy(sigma->0) = -1025.68060582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1470: real time 0.1469
SETDIJ: cpu time 0.0470: real time 0.0470
EDDAV: cpu time 81.3603: real time 81.4135
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.4855: real time 0.4929
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 82.0902: real time 82.1509
eigenvalue-minimisations : 8824
total energy-change (2. order) :-0.1566900E+01 (-0.3302815E+00)
number of electron 1526.0005037 magnetization
augmentation part 272.3369105 magnetization
Broyden mixing:
rms(total) = 0.63127E+00 rms(broyden)= 0.63112E+00
rms(prec ) = 0.10172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
2.5988 2.5988 2.8313 1.8935 1.8935 2.2987 2.1588 1.8802 1.3193 1.3193
1.0909 1.0909 0.5738 0.5738 0.5855 0.5855 0.5757 0.4836 0.4836 0.2769
0.2769 0.1366 0.1366 0.0594 0.0890 0.1066 0.4121 0.4121 0.3659 0.3282
0.3282 0.2791 0.2791 0.2981 0.2964 0.2259 0.2259 0.2270 0.2533 0.2591
0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665259.95421400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.18487390
PAW double counting = 214377.30221894 -212814.01103755
entropy T*S EENTRO = -0.00773373
eigenvalues EBANDS = -27003.52374921
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.26884073 eV
energy without entropy = -1027.26110700 energy(sigma->0) = -1027.26626282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1507: real time 0.1507
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 79.0024: real time 79.0526
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.4963: real time 0.5049
MIXING: cpu time 0.0466: real time 0.0466
--------------------------------------------
LOOP: cpu time 79.7481: real time 79.8068
eigenvalue-minimisations : 8512
total energy-change (2. order) : 0.7932832E-01 (-0.1979392E-02)
number of electron 1526.0005040 magnetization
augmentation part 272.3267942 magnetization
Broyden mixing:
rms(total) = 0.62122E+00 rms(broyden)= 0.62121E+00
rms(prec ) = 0.10123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
2.8371 2.3082 2.3082 2.2711 2.1553 1.9166 1.9166 1.7712 1.3362 1.3362
1.1003 1.1003 0.7370 0.7370 0.5607 0.5607 0.4545 0.4545 0.4039 0.4039
0.2029 0.2029 0.0443 0.4965 0.0808 0.1063 0.3990 0.3990 0.1628 0.3433
0.3433 0.3450 0.2819 0.2819 0.3018 0.2944 0.2302 0.2302 0.2267 0.2533
0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665260.77907450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.21090119
PAW double counting = 214379.06913646 -212815.74222416
entropy T*S EENTRO = -0.00582037
eigenvalues EBANDS = -27002.68323196
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.18951241 eV
energy without entropy = -1027.18369204 energy(sigma->0) = -1027.18757229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1491: real time 0.1491
SETDIJ: cpu time 0.0489: real time 0.0489
EDDAV: cpu time 78.5393: real time 78.5908
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4942: real time 0.5031
MIXING: cpu time 0.0489: real time 0.0489
--------------------------------------------
LOOP: cpu time 79.2843: real time 79.3446
eigenvalue-minimisations : 8536
total energy-change (2. order) : 0.9380086E+00 (-0.4227924E-02)
number of electron 1526.0005041 magnetization
augmentation part 272.4135899 magnetization
Broyden mixing:
rms(total) = 0.55274E+00 rms(broyden)= 0.55273E+00
rms(prec ) = 0.91542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.8332 2.3007 2.3007 1.9856 1.9856 2.2256 2.1757 1.7169 1.2925 1.2925
1.1201 1.1201 0.6335 0.6335 0.7537 0.7537 0.5085 0.5085 0.5476 0.5476
0.1919 0.1919 0.4964 0.0496 0.1131 0.1131 0.1065 0.3958 0.3958 0.3804
0.2831 0.2831 0.3194 0.3194 0.3013 0.3013 0.2224 0.2255 0.2272 0.2745
0.2745 0.2533 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665234.93179388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.29266416
PAW double counting = 214388.06142720 -212824.80876327
entropy T*S EENTRO = 0.01402509
eigenvalues EBANDS = -27027.61986403
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.25150380 eV
energy without entropy = -1026.26552889 energy(sigma->0) = -1026.25617883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1482: real time 0.1482
SETDIJ: cpu time 0.0494: real time 0.0493
EDDAV: cpu time 77.1258: real time 77.1778
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4304: real time 0.4385
MIXING: cpu time 0.0420: real time 0.0420
--------------------------------------------
LOOP: cpu time 77.7997: real time 77.8597
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.4810112E+00 (-0.2492931E-01)
number of electron 1526.0005038 magnetization
augmentation part 272.8118872 magnetization
Broyden mixing:
rms(total) = 0.33247E+00 rms(broyden)= 0.33237E+00
rms(prec ) = 0.55381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8012
2.7726 2.7726 2.8611 2.1071 2.1071 2.3038 2.1349 1.3921 1.3921 1.2922
1.2922 1.0874 1.0874 0.7658 0.7658 0.5451 0.5451 0.5874 0.5526 0.5526
0.2016 0.2016 0.0515 0.0993 0.1033 0.3204 0.3204 0.4378 0.4378 0.3854
0.3854 0.3876 0.1553 0.1926 0.3094 0.2922 0.2922 0.2721 0.2721 0.2263
0.2272 0.2597 0.2508 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665214.45923465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.31720645
PAW double counting = 214387.77288740 -212824.55173290
entropy T*S EENTRO = -0.06135506
eigenvalues EBANDS = -27047.52906477
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.77049260 eV
energy without entropy = -1025.70913754 energy(sigma->0) = -1025.75004091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1628: real time 0.1628
SETDIJ: cpu time 0.0545: real time 0.0545
EDDAV: cpu time 58.0847: real time 58.1462
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 58.3058: real time 58.3672
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.4144648E-01 (-0.2246363E+00)
number of electron 1526.0005038 magnetization
augmentation part 272.8118872 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 470933.26879039
-Hartree energ DENC = -665172.28822350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.41833348
PAW double counting = 214402.51575408 -212839.42020302
entropy T*S EENTRO = 0.05101129
eigenvalues EBANDS = -27089.74651939
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.72904613 eV
energy without entropy = -1025.78005742 energy(sigma->0) = -1025.74604989
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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6 -74.5769 7 -77.1475 8 -74.4652 9 -74.5668 10 -74.3622
11 -74.4689 12 -74.5205 13 -74.2904 14 -74.2325 15 -74.5789
16 -74.5822 17 -74.6034 18 -74.5611 19 -74.3727 20 -74.4670
21 -74.5659 22 -74.2385 23 -74.4858 24 -74.5227 25 -74.3012
26 -74.1845 27 -74.5732 28 -74.5848 29 -74.5994 30 -74.5905
31 -74.3772 32 -74.4646 33 -74.5634 34 -74.1903 35 -74.5154
36 -74.5237 37 -74.2942 38 -74.3870 39 -74.5732 40 -74.5918
41 -74.5992 42 -74.5766 43 -74.3775 44 -74.4654 45 -74.5629
46 -74.4794 47 -74.5143 48 -74.5191 49 -74.2924 50 -75.5468
51 -74.5940 52 -74.5977 53 -74.6089 54 -74.5660 55 -74.7664
56 -74.4674 57 -74.5631 58 -75.1140 59 -74.4806 60 -74.5288
61 -74.2935 62 -74.2318 63 -74.5951 64 -74.5819 65 -74.6055
66 -74.5615 67 -77.3881 68 -74.4674 69 -74.5653 70 -74.2372
71 -74.3348 72 -74.5225 73 -74.2943 74 -74.2942 75 -74.5786
76 -74.6002 77 -74.6035 78 -74.5568 79 -74.3760 80 -74.4677
81 -74.5652 82 -74.3906 83 -74.4848 84 -74.5192 85 -74.2910
86 -74.3736 87 -74.5961 88 -74.5921 89 -74.6042 90 -74.5759
91 -74.2372 92 -74.4660 93 -74.5652 94 -74.4730 95 -74.4252
96 -74.5195 97 -74.3012 98 -74.2559 99 -74.5942 100 -74.5966
101 -74.6089 102 -74.5768 103 -74.7723 104 -74.4660 105 -74.5633
106 -74.3591 107 -74.4799 108 -74.5206 109-100.1391
E-fermi : 7.2005 XC(G=0): -9.8295 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -60.5617 2.00000
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240 -27.9563 2.00000
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.4302: real time 0.4403
FORLOC: cpu time 0.1553: real time 0.1552
FORNL : cpu time 6.5031: real time 6.5084
STRESS: cpu time 17.5750: real time 17.5758
FORCOR: cpu time 0.3496: real time 0.3494
FORHAR: cpu time 0.1714: real time 0.1714
MIXING: cpu time 0.0557: real time 0.0556
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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Hartree643039.01308643014.53630************ 85.66470 172.77648 -191.57358
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-------------------------------------------------------------------------------------
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in kB 58.9819912 58.7413223 254.6880966 -11.4307286 -27.7022825 23.4992029
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.414E+01 0.400E+01 -.986E+00 0.116E-11 0.239E-11 0.273E-11 0.418E+01 -.419E+01 -.202E+01 -.303E-01 0.169E+00 0.309E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77496 0.79104 5.77196 0.009376 -0.014415 0.983382
2.07411 2.07016 23.49078 3.129591 8.515543 1.823588
0.77496 0.79104 15.16872 0.000980 -0.001256 0.167754
2.34107 2.35715 13.60261 -0.005926 0.021502 -0.122715
0.77496 0.79104 12.03650 0.014771 -0.014373 0.046286
2.34107 2.35715 16.73483 0.082072 0.018404 -0.079262
1.27854 0.28564 21.62964 -40.405921 45.138152 -252.078698
2.34107 2.35715 7.33816 -0.026744 -0.023612 -1.401779
0.77496 0.79104 8.90429 -0.011809 0.011890 0.007182
2.34107 2.35715 19.86704 0.557597 0.063299 0.195026
0.77496 0.79104 18.30094 -0.110754 0.112558 1.026564
2.34107 2.35715 10.47039 -0.008772 0.008807 -0.101704
0.77496 3.92326 5.77196 0.017076 0.008533 0.995747
2.08777 5.24377 22.87360 6.834602 3.749577 7.946313
0.77496 3.92326 15.16872 0.018151 -0.024552 0.204352
2.34107 5.48937 13.60261 -0.049480 0.018666 -0.180278
0.77496 3.92326 12.03650 0.035928 0.001008 0.143648
2.34107 5.48937 16.73483 -0.171288 -0.107876 -0.094984
0.97099 4.14848 21.61003 -5.946193 -7.943442 -5.604481
2.34107 5.48937 7.33816 -0.025850 0.000506 -1.411190
0.77496 3.92326 8.90429 0.022148 0.024444 0.024500
2.34107 5.48937 19.86704 -4.187503 -1.156472 -2.308832
0.77496 3.92326 18.30094 -0.193326 -0.352898 0.639056
2.34107 5.48937 10.47039 -0.000339 -0.001366 -0.120212
0.77496 7.05548 5.77196 0.001924 -0.018180 0.970460
2.87660 8.09291 23.70315 5.665117 -5.513613 1.339752
0.77496 7.05548 15.16872 -0.006383 -0.075626 0.210070
2.34107 8.62159 13.60261 -0.002664 0.003025 -0.124582
0.77496 7.05548 12.03650 0.010357 0.014804 0.179829
2.34107 8.62159 16.73483 -0.237409 0.241819 -0.102318
1.10142 6.98872 21.57314 -1.640718 1.269758 -1.048922
2.34107 8.62159 7.33816 -0.039167 0.035116 -1.392694
0.77496 7.05548 8.90429 0.004389 -0.019207 0.012745
2.34107 8.62159 19.86704 2.507791 -2.501718 -4.166032
0.77496 7.05548 18.30094 -0.190231 0.085162 0.457575
2.34107 8.62159 10.47039 -0.015213 0.014756 -0.073486
3.90718 0.79104 5.77196 0.021440 -0.005227 0.972021
5.32195 1.96683 22.94125 -0.559619 2.221558 -0.083990
3.90718 0.79104 15.16872 0.075130 0.006654 0.211291
5.47329 2.35715 13.60261 -0.022409 -0.012750 -0.118281
3.90718 0.79104 12.03650 -0.012698 -0.009551 0.179269
5.47329 2.35715 16.73483 -0.077474 -0.001045 -0.001311
3.97410 0.46661 21.57250 -1.403974 1.709337 -1.052235
5.47329 2.35715 7.33816 0.008352 0.000353 -1.401323
3.90718 0.79104 8.90429 0.019415 -0.004990 0.014166
5.47329 2.35715 19.86704 -0.406999 0.079502 0.936460
3.90718 0.79104 18.30094 -0.087620 0.184140 0.464092
5.47329 2.35715 10.47039 0.010387 0.019647 -0.135761
3.90718 3.92326 5.77196 0.007682 0.000732 0.952555
4.40393 6.55080 20.53565 -58.789931 58.800261 2.025794
3.90718 3.92326 15.16872 -0.048077 -0.037283 0.222339
5.47329 5.48937 13.60261 -0.034856 0.033072 -0.238892
3.90718 3.92326 12.03650 0.014339 -0.023749 0.148836
5.47329 5.48937 16.73483 0.158662 -0.158309 -0.280902
4.37900 4.96998 21.39081 -18.175043 -37.586126 27.880226
5.47329 5.48937 7.33816 -0.001026 0.008572 -1.363424
3.90718 3.92326 8.90429 0.000076 0.002578 -0.020782
5.47329 5.48937 19.86704 40.448835 -40.659120 -50.912180
3.90718 3.92326 18.30094 -0.364897 -0.875861 -0.117809
5.47329 5.48937 10.47039 -0.011388 0.011804 -0.096381
3.90718 7.05548 5.77196 0.007331 -0.004227 0.962437
5.72167 8.88691 22.86845 -3.869262 -7.103939 8.193355
3.90718 7.05548 15.16872 0.006109 -0.008288 0.259067
5.47329 8.62159 13.60261 -0.018948 0.052129 -0.180841
3.90718 7.05548 12.03650 0.025559 -0.025462 0.190945
5.47329 8.62159 16.73483 0.108992 0.172606 -0.097536
1.46123 0.07943 22.91797 38.868393 -42.708364 247.372757
5.47329 8.62159 7.33816 0.006744 0.023848 -1.416738
3.90718 7.05548 8.90429 0.018205 -0.019490 -0.056838
5.47329 8.62159 19.86704 1.098744 4.039965 -2.250036
3.90718 7.05548 18.30094 -1.666697 1.700794 -6.006649
5.47329 8.62159 10.47039 0.001477 0.000176 -0.119558
7.03940 0.79104 5.77196 -0.007002 -0.021146 0.996623
9.15126 1.81224 23.53010 -2.560467 2.677680 -0.394281
7.03940 0.79104 15.16872 0.024920 -0.018764 0.206165
8.60551 2.35715 13.60261 -0.003372 0.005743 -0.028107
7.03940 0.79104 12.03650 -0.001039 -0.035025 0.144432
8.60551 2.35715 16.73483 -0.063499 0.058980 -0.028883
6.81718 0.59335 21.60577 8.055578 6.123879 -5.791577
8.60551 2.35715 7.33816 0.007796 -0.010994 -1.409583
7.03940 0.79104 8.90429 -0.025309 -0.021446 0.023371
8.60551 2.35715 19.86704 0.153299 -0.154292 0.375703
7.03940 0.79104 18.30094 0.358188 0.195697 0.631371
8.60551 2.35715 10.47039 -0.011754 0.011177 -0.102095
7.03940 3.92326 5.77196 -0.009110 0.008720 0.956009
8.99662 5.64293 22.93635 -2.202018 0.555388 -0.061393
7.03940 3.92326 15.16872 0.061837 -0.061438 0.182895
8.60551 5.48937 13.60261 0.009210 0.022314 -0.118626
7.03940 3.92326 12.03650 0.002631 -0.002105 0.129287
8.60551 5.48937 16.73483 0.004034 0.078084 0.000312
6.37531 4.58690 22.24207 5.749329 -5.827037 3.571538
8.60551 5.48937 7.33816 -0.002353 -0.000347 -1.406481
7.03940 3.92326 8.90429 -0.000748 0.000821 0.006900
8.60551 5.48937 19.86704 -0.073016 0.420092 0.923286
7.03940 3.92326 18.30094 0.616770 -0.614354 0.210855
8.60551 5.48937 10.47039 -0.019156 -0.011070 -0.136453
7.03940 7.05548 5.77196 0.000870 -0.004719 0.954872
8.89592 8.89329 23.49520 -9.362065 -3.297711 2.108512
7.03940 7.05548 15.16872 0.039166 0.047887 0.219807
8.60551 8.62159 13.60261 -0.021148 0.004381 -0.123640
7.03940 7.05548 12.03650 0.024806 -0.012888 0.148495
8.60551 8.62159 16.73483 -0.024698 -0.083674 -0.071876
5.99089 6.57344 21.38526 37.651335 18.560575 28.069328
8.60551 8.62159 7.33816 0.021217 0.023054 -1.411337
7.03940 7.05548 8.90429 -0.003327 -0.002313 -0.024618
8.60551 8.62159 19.86704 -0.070523 -0.593566 0.185034
7.03940 7.05548 18.30094 0.883513 0.374123 -0.134786
8.60551 8.62159 10.47039 -0.008621 0.008093 -0.101362
4.05011 6.89676 27.87835 -0.186413 0.183529 -0.695502
-----------------------------------------------------------------------------------
total drift: 0.004295 -0.018877 0.074973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1025.7290461257 eV
energy without entropy= -1025.7800574172 energy(sigma->0) = -1025.74604989
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2129: real time 0.2128
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8043.7199: real time 8048.3976
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 3.412 11.427
2 2.145 5.874 3.698 11.717
3 2.174 5.996 3.360 11.531
4 2.174 5.997 3.363 11.535
5 2.174 5.999 3.350 11.523
6 2.173 5.998 3.356 11.526
7 2.352 6.372 5.019 13.743
8 2.173 5.988 3.351 11.512
9 2.172 5.994 3.359 11.525
10 2.144 5.935 3.369 11.448
11 2.172 5.993 3.359 11.524
12 2.173 5.997 3.364 11.533
13 2.143 5.872 3.404 11.418
14 2.189 5.919 3.814 11.922
15 2.174 5.998 3.360 11.532
16 2.174 5.997 3.366 11.537
17 2.174 5.998 3.352 11.525
18 2.174 5.997 3.359 11.530
19 2.191 5.974 3.711 11.875
20 2.173 5.987 3.351 11.512
21 2.172 5.994 3.358 11.524
22 2.180 5.989 3.561 11.730
23 2.172 5.994 3.353 11.518
24 2.173 5.997 3.364 11.533
25 2.143 5.872 3.412 11.427
26 2.117 5.850 3.669 11.636
27 2.174 5.997 3.362 11.533
28 2.174 5.996 3.366 11.536
29 2.174 5.999 3.351 11.524
30 2.174 5.996 3.358 11.528
31 2.178 5.977 3.520 11.676
32 2.173 5.988 3.351 11.512
33 2.172 5.994 3.359 11.525
34 2.179 5.974 3.532 11.685
35 2.172 5.992 3.355 11.519
36 2.173 5.997 3.363 11.532
37 2.143 5.872 3.407 11.421
38 2.162 5.870 3.536 11.568
39 2.174 5.997 3.362 11.533
40 2.174 5.997 3.364 11.535
41 2.174 5.999 3.351 11.524
42 2.173 5.997 3.356 11.527
43 2.178 5.977 3.518 11.672
44 2.173 5.988 3.351 11.512
45 2.172 5.994 3.359 11.525
46 2.148 5.948 3.326 11.422
47 2.172 5.992 3.356 11.519
48 2.173 5.997 3.364 11.533
49 2.143 5.872 3.405 11.420
50 2.315 6.279 5.251 13.844
51 2.174 5.998 3.358 11.530
52 2.174 5.997 3.364 11.535
53 2.174 5.999 3.351 11.524
54 2.176 5.995 3.363 11.535
55 2.246 6.089 4.429 12.765
56 2.174 5.987 3.351 11.512
57 2.172 5.994 3.359 11.525
58 2.280 6.237 4.735 13.253
59 2.170 5.986 3.386 11.542
60 2.173 5.997 3.362 11.532
61 2.143 5.872 3.403 11.418
62 2.189 5.920 3.825 11.934
63 2.173 5.995 3.365 11.534
64 2.174 5.997 3.366 11.537
65 2.174 5.998 3.354 11.525
66 2.174 5.997 3.359 11.530
67 2.409 6.420 5.414 14.243
68 2.173 5.987 3.352 11.512
69 2.172 5.994 3.358 11.524
70 2.179 5.988 3.560 11.727
71 2.182 6.005 3.506 11.693
72 2.173 5.997 3.364 11.533
73 2.143 5.872 3.408 11.423
74 2.146 5.869 3.656 11.671
75 2.174 5.998 3.360 11.531
76 2.174 5.998 3.362 11.534
77 2.174 5.998 3.352 11.525
78 2.173 5.996 3.361 11.530
79 2.190 5.974 3.718 11.883
80 2.173 5.988 3.352 11.513
81 2.172 5.994 3.358 11.524
82 2.137 5.919 3.340 11.395
83 2.172 5.994 3.353 11.519
84 2.173 5.996 3.365 11.534
85 2.143 5.872 3.404 11.419
86 2.162 5.870 3.532 11.564
87 2.173 5.997 3.362 11.533
88 2.174 5.997 3.364 11.535
89 2.174 5.998 3.353 11.525
90 2.173 5.997 3.356 11.527
91 2.158 5.895 3.703 11.756
92 2.173 5.988 3.351 11.512
93 2.172 5.993 3.360 11.525
94 2.148 5.948 3.325 11.421
95 2.174 5.984 3.382 11.541
96 2.173 5.997 3.364 11.533
97 2.143 5.872 3.414 11.429
98 2.145 5.876 3.729 11.750
99 2.174 5.998 3.358 11.530
100 2.174 5.997 3.363 11.535
101 2.174 5.999 3.351 11.524
102 2.173 5.998 3.356 11.526
103 2.247 6.090 4.437 12.774
104 2.173 5.988 3.351 11.512
105 2.172 5.994 3.359 11.525
106 2.144 5.935 3.371 11.450
107 2.170 5.986 3.386 11.542
108 2.173 5.997 3.364 11.533
109 1.188 0.279 9.849 11.316
--------------------------------------------------
tot 236.21 646.73 386.83 1269.77
total amount of memory used by VASP MPI-rank0 435999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22846. 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): 8149.302
User time (sec): 6936.563
System time (sec): 1212.738
Elapsed time (sec): 8173.387
Maximum memory used (kb): 906144.
Average memory used (kb): 0.
Minor page faults: 1149431
Major page faults: 0
Voluntary context switches: 105898