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 2021.09.28 00:22:08
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 0.269 0.242 0.809- 38 2.42 43 2.54 14 2.73 19 2.95 7 2.99
3 0.082 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.249 0.251 0.472- 5 2.71 17 2.71 41 2.71 53 2.71 3 2.71 15 2.71 39 2.71 51 2.71
5 0.082 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.249 0.251 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 47 2.71 23 2.71 59 2.71
7 0.083 0.084 0.742- 67 1.96 74 2.55 34 2.67 106 2.67 10 2.67 82 2.68 2 2.99 98 3.00
11 3.06 31 3.07 43 3.07
8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 1 2.71 13 2.71 37 2.71 49 2.71
9 0.082 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.249 0.251 0.690- 43 2.56 7 2.67 11 2.71 23 2.71 47 2.71 59 2.71 19 2.87 67 3.06
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
7 3.06
12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 5 2.71 17 2.71 41 2.71 53 2.71
13 0.082 0.418 0.200- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.187 0.520 0.808- 19 1.92 86 2.57 2 2.73 55 2.93 31 3.12
15 0.082 0.418 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.249 0.584 0.472- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 27 2.71 63 2.71
17 0.082 0.418 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 23 2.71 59 2.71 35 2.71 71 2.71
19 0.111 0.449 0.751- 14 1.92 22 2.53 94 2.85 10 2.87 86 2.90 55 2.95 2 2.95 31 2.95
74 2.99
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 25 2.71 61 2.71
21 0.082 0.418 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.249 0.584 0.690- 55 2.41 19 2.53 23 2.71 59 2.71 35 2.71 71 2.71 31 2.92
23 0.082 0.418 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 29 2.71 65 2.71
25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.928 0.239 0.915- 109 1.40
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.918 0.472- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 27 2.71 63 2.71
29 0.082 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.918 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.057 0.758 0.746- 86 2.35 67 2.42 98 2.56 106 2.57 94 2.65 34 2.85 22 2.92 19 2.95
7 3.07 14 3.12
32 0.249 0.918 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 25 2.71 61 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.918 0.690- 67 0.98 7 2.67 11 2.71 47 2.71 35 2.71 71 2.71 31 2.85 43 2.85
35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 2.71
36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 29 2.71 65 2.71
37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.526 0.225 0.808- 43 2.35 2 2.42 62 2.57 79 2.90 91 3.03
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71 12 2.71
42 0.582 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.408 0.111 0.746- 38 2.35 67 2.46 2 2.54 10 2.56 46 2.65 34 2.85 70 2.93 79 2.96
7 3.07
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.582 0.251 0.690- 43 2.65 47 2.71 59 2.71 83 2.71 95 2.71 79 2.84 55 3.07
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.582 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.580 0.586 0.726- 58 1.04 55 1.82 103 1.82 91 3.07
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 0.422 0.485 0.743- 50 1.82 58 2.33 22 2.41 14 2.93 19 2.95 46 3.07
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 1.04 103 2.33 55 2.33 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 0.648 0.980 0.809- 79 1.92 38 2.57 98 2.71 103 2.94
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71
64 0.582 0.918 0.472- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.582 0.918 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.223 0.941 0.722- 34 0.98 7 1.96 31 2.42 43 2.46 106 3.04 10 3.06
68 0.582 0.918 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.582 0.918 0.690- 103 2.42 79 2.53 47 2.71 83 2.71 71 2.71 107 2.71 43 2.93
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
72 0.582 0.918 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.749 0.084 0.200- 68 2.71 104 2.71 44 2.71 80 2.71
74 0.938 0.229 0.800- 109 2.13 91 2.15 7 2.55 79 2.98 19 2.99
75 0.749 0.084 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 40 2.71 76 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.718 0.056 0.751- 62 1.92 70 2.53 46 2.84 106 2.87 38 2.90 98 2.95 103 2.96 43 2.96
74 2.98
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71
82 0.916 0.251 0.690- 7 2.68 11 2.71 23 2.71 83 2.71 95 2.71 91 2.92
83 0.749 0.084 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 44 2.71 80 2.71
86 0.942 0.641 0.808- 31 2.35 98 2.42 14 2.57 19 2.90 91 3.03
87 0.749 0.418 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.418 0.418- 52 2.71 88 2.71 40 2.71 76 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71
91 0.788 0.379 0.772- 74 2.15 82 2.92 38 3.03 86 3.03 50 3.07 109 3.11
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 0.418 0.309- 60 2.71 96 2.71 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71 80 2.71
94 0.916 0.584 0.690- 31 2.65 23 2.71 35 2.71 95 2.71 107 2.71 19 2.85 103 3.06
95 0.749 0.418 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.200- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.924 0.898 0.809- 86 2.42 31 2.56 62 2.71 79 2.95 7 3.00
99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 52 2.71 64 2.71 88 2.71 100 2.71
100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.749 0.751 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 96 2.71 72 2.71 108 2.71
102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.682 0.744 0.743- 50 1.82 58 2.33 70 2.42 62 2.94 79 2.96 94 3.06
104 0.916 0.918 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 56 2.71 68 2.71 92 2.71 104 2.71
106 0.916 0.918 0.690- 31 2.57 7 2.67 11 2.71 35 2.71 83 2.71 107 2.71 79 2.87 67 3.04
107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 54 2.71 66 2.71 90 2.71 102 2.71
108 0.916 0.918 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.885 0.278 0.870- 26 1.40 74 2.13 91 3.11
-----------------------------------------------------------------------------
| |
| 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)
0.082376380 0.084277500 0.200419540
0.269180600 0.241840840 0.808557940
0.082376380 0.084277500 0.526771790
0.249043050 0.250944170 0.472380370
0.082376380 0.084277500 0.417988960
0.249043050 0.250944170 0.581163200
0.082819350 0.083569540 0.741923760
0.249043050 0.250944170 0.254814080
0.082376380 0.084277500 0.309206130
0.249043050 0.250944170 0.689946030
0.082376380 0.084277500 0.635554620
0.249043050 0.250944170 0.363597540
0.082376380 0.417610840 0.200419540
0.187049720 0.520242750 0.808413350
0.082376380 0.417610840 0.526771790
0.249043050 0.584277500 0.472380370
0.082376380 0.417610840 0.417988960
0.249043050 0.584277500 0.581163200
0.111304090 0.448909250 0.751151910
0.249043050 0.584277500 0.254814080
0.082376380 0.417610840 0.309206130
0.249043050 0.584277500 0.689946030
0.082376380 0.417610840 0.635554620
0.249043050 0.584277500 0.363597540
0.082376380 0.750944170 0.200419540
0.928358280 0.238890620 0.914665370
0.082376380 0.750944170 0.526771790
0.249043050 0.917610840 0.472380370
0.082376380 0.750944170 0.417988960
0.249043050 0.917610840 0.581163200
0.056903810 0.758101410 0.746109180
0.249043050 0.917610840 0.254814080
0.082376380 0.750944170 0.309206130
0.249043050 0.917610840 0.689946030
0.082376380 0.750944170 0.635554620
0.249043050 0.917610840 0.363597540
0.415709720 0.084277500 0.200419540
0.526031090 0.224574850 0.807571060
0.415709720 0.084277500 0.526771790
0.582376380 0.250944170 0.472380370
0.415709720 0.084277500 0.417988960
0.582376380 0.250944170 0.581163200
0.408212950 0.110979560 0.745930170
0.582376380 0.250944170 0.254814080
0.415709720 0.084277500 0.309206130
0.582376380 0.250944170 0.689946030
0.415709720 0.084277500 0.635554620
0.582376380 0.250944170 0.363597540
0.415709720 0.417610840 0.200419540
0.579746630 0.586487060 0.726030520
0.415709720 0.417610840 0.526771790
0.582376380 0.584277500 0.472380370
0.415709720 0.417610840 0.417988960
0.582376380 0.584277500 0.581163200
0.422223220 0.485083590 0.742717510
0.582376380 0.584277500 0.254814080
0.415709720 0.417610840 0.309206130
0.582376380 0.584277500 0.689946030
0.415709720 0.417610840 0.635554620
0.582376380 0.584277500 0.363597540
0.415709720 0.750944170 0.200419540
0.648161000 0.980283630 0.808627440
0.415709720 0.750944170 0.526771790
0.582376380 0.917610840 0.472380370
0.415709720 0.750944170 0.417988960
0.582376380 0.917610840 0.581163200
0.222666140 0.941284940 0.722140400
0.582376380 0.917610840 0.254814080
0.415709720 0.750944170 0.309206130
0.582376380 0.917610840 0.689946030
0.415709720 0.750944170 0.635554620
0.582376380 0.917610840 0.363597540
0.749043050 0.084277500 0.200419540
0.937849040 0.228541150 0.800105770
0.749043050 0.084277500 0.526771790
0.915709720 0.250944170 0.472380370
0.749043050 0.084277500 0.417988960
0.915709720 0.250944170 0.581163200
0.718347400 0.055855950 0.750937220
0.915709720 0.250944170 0.254814080
0.749043050 0.084277500 0.309206130
0.915709720 0.250944170 0.689946030
0.749043050 0.084277500 0.635554620
0.915709720 0.250944170 0.363597540
0.749043050 0.417610840 0.200419540
0.941829840 0.640737740 0.807567590
0.749043050 0.417610840 0.526771790
0.915709720 0.584277500 0.472380370
0.749043050 0.417610840 0.417988960
0.915709720 0.584277500 0.581163200
0.787714040 0.378775160 0.772365560
0.915709720 0.584277500 0.254814080
0.749043050 0.417610840 0.309206130
0.915709720 0.584277500 0.689946030
0.749043050 0.417610840 0.635554620
0.915709720 0.584277500 0.363597540
0.749043050 0.750944170 0.200419540
0.924089820 0.897852040 0.808900510
0.749043050 0.750944170 0.526771790
0.915709720 0.917610840 0.472380370
0.749043050 0.750944170 0.417988960
0.915709720 0.917610840 0.581163200
0.681689570 0.743816640 0.742564230
0.915709720 0.917610840 0.254814080
0.749043050 0.750944170 0.309206130
0.915709720 0.917610840 0.689946030
0.749043050 0.750944170 0.635554620
0.915709720 0.917610840 0.363597540
0.884781100 0.278378140 0.870112680
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.202E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 153
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08237638 0.08427750 0.20041954
0.26918060 0.24184084 0.80855794
0.08237638 0.08427750 0.52677179
0.24904305 0.25094417 0.47238037
0.08237638 0.08427750 0.41798896
0.24904305 0.25094417 0.58116320
0.08281935 0.08356954 0.74192376
0.24904305 0.25094417 0.25481408
0.08237638 0.08427750 0.30920613
0.24904305 0.25094417 0.68994603
0.08237638 0.08427750 0.63555462
0.24904305 0.25094417 0.36359754
0.08237638 0.41761084 0.20041954
0.18704972 0.52024275 0.80841335
0.08237638 0.41761084 0.52677179
0.24904305 0.58427750 0.47238037
0.08237638 0.41761084 0.41798896
0.24904305 0.58427750 0.58116320
0.11130409 0.44890925 0.75115191
0.24904305 0.58427750 0.25481408
0.08237638 0.41761084 0.30920613
0.24904305 0.58427750 0.68994603
0.08237638 0.41761084 0.63555462
0.24904305 0.58427750 0.36359754
0.08237638 0.75094417 0.20041954
0.92835828 0.23889062 0.91466537
0.08237638 0.75094417 0.52677179
0.24904305 0.91761084 0.47238037
0.08237638 0.75094417 0.41798896
0.24904305 0.91761084 0.58116320
0.05690381 0.75810141 0.74610918
0.24904305 0.91761084 0.25481408
0.08237638 0.75094417 0.30920613
0.24904305 0.91761084 0.68994603
0.08237638 0.75094417 0.63555462
0.24904305 0.91761084 0.36359754
0.41570972 0.08427750 0.20041954
0.52603109 0.22457485 0.80757106
0.41570972 0.08427750 0.52677179
0.58237638 0.25094417 0.47238037
0.41570972 0.08427750 0.41798896
0.58237638 0.25094417 0.58116320
0.40821295 0.11097956 0.74593017
0.58237638 0.25094417 0.25481408
0.41570972 0.08427750 0.30920613
0.58237638 0.25094417 0.68994603
0.41570972 0.08427750 0.63555462
0.58237638 0.25094417 0.36359754
0.41570972 0.41761084 0.20041954
0.57974663 0.58648706 0.72603052
0.41570972 0.41761084 0.52677179
0.58237638 0.58427750 0.47238037
0.41570972 0.41761084 0.41798896
0.58237638 0.58427750 0.58116320
0.42222322 0.48508359 0.74271751
0.58237638 0.58427750 0.25481408
0.41570972 0.41761084 0.30920613
0.58237638 0.58427750 0.68994603
0.41570972 0.41761084 0.63555462
0.58237638 0.58427750 0.36359754
0.41570972 0.75094417 0.20041954
0.64816100 0.98028363 0.80862744
0.41570972 0.75094417 0.52677179
0.58237638 0.91761084 0.47238037
0.41570972 0.75094417 0.41798896
0.58237638 0.91761084 0.58116320
0.22266614 0.94128494 0.72214040
0.58237638 0.91761084 0.25481408
0.41570972 0.75094417 0.30920613
0.58237638 0.91761084 0.68994603
0.41570972 0.75094417 0.63555462
0.58237638 0.91761084 0.36359754
0.74904305 0.08427750 0.20041954
0.93784904 0.22854115 0.80010577
0.74904305 0.08427750 0.52677179
0.91570972 0.25094417 0.47238037
0.74904305 0.08427750 0.41798896
0.91570972 0.25094417 0.58116320
0.71834740 0.05585595 0.75093722
0.91570972 0.25094417 0.25481408
0.74904305 0.08427750 0.30920613
0.91570972 0.25094417 0.68994603
0.74904305 0.08427750 0.63555462
0.91570972 0.25094417 0.36359754
0.74904305 0.41761084 0.20041954
0.94182984 0.64073774 0.80756759
0.74904305 0.41761084 0.52677179
0.91570972 0.58427750 0.47238037
0.74904305 0.41761084 0.41798896
0.91570972 0.58427750 0.58116320
0.78771404 0.37877516 0.77236556
0.91570972 0.58427750 0.25481408
0.74904305 0.41761084 0.30920613
0.91570972 0.58427750 0.68994603
0.74904305 0.41761084 0.63555462
0.91570972 0.58427750 0.36359754
0.74904305 0.75094417 0.20041954
0.92408982 0.89785204 0.80890051
0.74904305 0.75094417 0.52677179
0.91570972 0.91761084 0.47238037
0.74904305 0.75094417 0.41798896
0.91570972 0.91761084 0.58116320
0.68168957 0.74381664 0.74256423
0.91570972 0.91761084 0.25481408
0.74904305 0.75094417 0.30920613
0.91570972 0.91761084 0.68994603
0.74904305 0.75094417 0.63555462
0.91570972 0.91761084 0.36359754
0.88478110 0.27837814 0.87011268
position of ions in cartesian coordinates (Angst):
0.77406283 0.79192701 5.77073994
2.52939858 2.27249615 23.28105133
0.77406283 0.79192701 15.16749818
2.34017287 2.35803704 13.60138971
0.77406283 0.79192701 12.03528152
2.34017287 2.35803704 16.73360637
0.77822527 0.78527455 21.36243340
2.34017287 2.35803704 7.33693825
0.77406283 0.79192701 8.90306486
2.34017287 2.35803704 19.86582303
0.77406283 0.79192701 18.29971484
2.34017287 2.35803704 10.46917305
0.77406283 3.92414708 5.77073994
1.75764262 4.88854424 23.27688811
0.77406283 3.92414708 15.16749818
2.34017287 5.49025701 13.60138971
0.77406283 3.92414708 12.03528152
2.34017287 5.49025701 16.73360637
1.04588669 4.21824759 21.62814229
2.34017287 5.49025701 7.33693825
0.77406283 3.92414708 8.90306486
2.34017287 5.49025701 19.86582303
0.77406283 3.92414708 18.29971484
2.34017287 5.49025701 10.46917305
0.77406283 7.05636704 5.77073994
8.72346712 2.24477393 26.33623440
0.77406283 7.05636704 15.16749818
2.34017287 8.62247708 13.60138971
0.77406283 7.05636704 12.03528152
2.34017287 8.62247708 16.73360637
0.53470576 7.12362120 21.48294545
2.34017287 8.62247708 7.33693825
0.77406283 7.05636704 8.90306486
2.34017287 8.62247708 19.86582303
0.77406283 7.05636704 18.29971484
2.34017287 8.62247708 10.46917305
3.90628290 0.79192701 5.77073994
4.94293530 2.11025351 23.25263580
3.90628290 0.79192701 15.16749818
5.47239283 2.35803704 13.60138971
3.90628290 0.79192701 12.03528152
5.47239283 2.35803704 16.73360637
3.83583830 1.04283719 21.47779116
5.47239283 2.35803704 7.33693825
3.90628290 0.79192701 8.90306486
5.47239283 2.35803704 19.86582303
3.90628290 0.79192701 18.29971484
5.47239283 2.35803704 10.46917305
3.90628290 3.92414708 5.77073994
5.44768197 5.51101950 20.90481457
3.90628290 3.92414708 15.16749818
5.47239283 5.49025701 13.60138971
3.90628290 3.92414708 12.03528152
5.47239283 5.49025701 16.73360637
3.96748804 4.55816557 21.38528808
5.47239283 5.49025701 7.33693825
3.90628290 3.92414708 8.90306486
5.47239283 5.49025701 19.86582303
3.90628290 3.92414708 18.29971484
5.47239283 5.49025701 10.46917305
3.90628290 7.05636704 5.77073994
6.09054854 9.21139197 23.28305247
3.90628290 7.05636704 15.16749818
5.47239283 8.62247708 13.60138971
3.90628290 7.05636704 12.03528152
5.47239283 8.62247708 16.73360637
2.09231801 8.84493454 20.79280518
5.47239283 8.62247708 7.33693825
3.90628290 7.05636704 8.90306486
5.47239283 8.62247708 19.86582303
3.90628290 7.05636704 18.29971484
5.47239283 8.62247708 10.46917305
7.03850287 0.79192701 5.77073994
8.81264856 2.14752348 23.03768547
7.03850287 0.79192701 15.16749818
8.60461290 2.35803704 13.60138971
7.03850287 0.79192701 12.03528152
8.60461290 2.35803704 16.73360637
6.75006628 0.52485937 21.62196066
8.60461290 2.35803704 7.33693825
7.03850287 0.79192701 8.90306486
8.60461290 2.35803704 19.86582303
7.03850287 0.79192701 18.29971484
8.60461290 2.35803704 10.46917305
7.03850287 3.92414708 5.77073994
8.85005478 6.02079469 23.25253589
7.03850287 3.92414708 15.16749818
8.60461290 5.49025701 13.60138971
7.03850287 3.92414708 12.03528152
8.60461290 5.49025701 16.73360637
7.40188101 3.55922139 22.23895328
8.60461290 5.49025701 7.33693825
7.03850287 3.92414708 8.90306486
8.60461290 5.49025701 19.86582303
7.03850287 3.92414708 18.29971484
8.60461290 5.49025701 10.46917305
7.03850287 7.05636704 5.77073994
8.68335785 8.43681035 23.29091505
7.03850287 7.05636704 15.16749818
8.60461290 8.62247708 13.60138971
7.03850287 7.05636704 12.03528152
8.60461290 8.62247708 16.73360637
6.40560511 6.98939207 21.38087464
8.60461290 8.62247708 7.33693825
7.03850287 7.05636704 8.90306486
8.60461290 8.62247708 19.86582303
7.03850287 7.05636704 18.29971484
8.60461290 8.62247708 10.46917305
8.31398717 2.61582473 25.05341543
--------------------------------------------------------------------------------------------------------
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 435991. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22838. 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 1205
Maximum index for augmentation-charges 623 (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 0.0621: real time 0.0621
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3886: real time 0.3886
SETDIJ: cpu time 0.2490: real time 0.2489
EDDAV: cpu time 147.6979: real time 147.7909
DOS: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 148.3429: real time 148.4357
eigenvalue-minimisations : 9832
total energy-change (2. order) : 0.1387010E+05 (-0.7119941E+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 = 478322.27715391
-Hartree energ DENC = -672213.91528664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7285.01361434
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01994388
eigenvalues EBANDS = -13068.79985803
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13870.09638338 eV
energy without entropy = 13870.11632725 energy(sigma->0) = 13870.10303133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 123.6763: real time 123.7308
DOS: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 123.6819: real time 123.7364
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1387655E+05 (-0.1338630E+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 = 478322.27715391
-Hartree energ DENC = -672213.91528664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7285.01361434
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00038579
eigenvalues EBANDS = -26945.37349107
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.45692000 eV
energy without entropy = -6.45730579 energy(sigma->0) = -6.45704859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 149.8696: real time 149.9254
DOS: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 149.8756: real time 149.9314
eigenvalue-minimisations : 10016
total energy-change (2. order) :-0.6844591E+03 (-0.6526076E+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 = 478322.27715391
-Hartree energ DENC = -672213.91528664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7285.01361434
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.04134550
eigenvalues EBANDS = -27629.79087137
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -690.91603159 eV
energy without entropy = -690.87468609 energy(sigma->0) = -690.90224976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 139.6449: real time 139.7026
DOS: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 139.6512: real time 139.7089
eigenvalue-minimisations : 9200
total energy-change (2. order) :-0.2740494E+02 (-0.2651285E+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 = 478322.27715391
-Hartree energ DENC = -672213.91528664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7285.01361434
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.04282808
eigenvalues EBANDS = -27657.19432600
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -718.32096879 eV
energy without entropy = -718.27814072 energy(sigma->0) = -718.30669277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 151.2863: real time 151.3501
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7787: real time 0.7867
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 152.0792: real time 152.1517
eigenvalue-minimisations : 10008
total energy-change (2. order) :-0.1381560E+01 (-0.1357869E+01)
number of electron 1526.0004563 magnetization
augmentation part 263.0752680 magnetization
Broyden mixing:
rms(total) = 0.64846E+02 rms(broyden)= 0.64844E+02
rms(prec ) = 0.64981E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672213.91528664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7285.01361434
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03199775
eigenvalues EBANDS = -27658.58671617
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -719.70252864 eV
energy without entropy = -719.67053089 energy(sigma->0) = -719.69186272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2145: real time 0.2145
SETDIJ: cpu time 0.0960: real time 0.0960
EDDAV: cpu time 162.5371: real time 162.5830
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.7627: real time 0.7742
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 163.6315: real time 163.6889
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.1236294E+04 (-0.6100685E+03)
number of electron 1526.0007445 magnetization
augmentation part 280.8865830 magnetization
Broyden mixing:
rms(total) = 0.25589E+02 rms(broyden)= 0.25582E+02
rms(prec ) = 0.47848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -674175.87722246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.50150160
PAW double counting = 216412.56423517 -214679.68687673
entropy T*S EENTRO = -0.00820815
eigenvalues EBANDS = -26638.23897698
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.99638310 eV
energy without entropy = -1955.98817495 energy(sigma->0) = -1955.99364705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2749: real time 0.2749
SETDIJ: cpu time 0.1143: real time 0.1143
EDDAV: cpu time 160.3599: real time 160.4017
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6629: real time 0.6703
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 161.4268: real time 161.4759
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.3689653E+05 (-0.4771720E+05)
number of electron 1526.0006066 magnetization
augmentation part 278.3061410 magnetization
Broyden mixing:
rms(total) = 0.20021E+03 rms(broyden)= 0.20020E+03
rms(prec ) = 0.23560E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
1.0038 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -665402.22719602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.42100358
PAW double counting = 233552.47247029 -231819.04474156
entropy T*S EENTRO = -0.06776398
eigenvalues EBANDS = -72309.83162670
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38852.52868994 eV
energy without entropy = -38852.46092595 energy(sigma->0) = -38852.50610194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1985: real time 0.1984
SETDIJ: cpu time 0.0826: real time 0.0826
EDDAV: cpu time 140.7212: real time 140.7797
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8175: real time 0.8328
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 141.8361: real time 141.9098
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.3316679E+04 (-0.2785774E+04)
number of electron 1526.0006547 magnetization
augmentation part 294.8018378 magnetization
Broyden mixing:
rms(total) = 0.24967E+03 rms(broyden)= 0.24967E+03
rms(prec ) = 0.27909E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
1.0053 0.0260 0.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -662704.91016641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.44339875
PAW double counting = 254629.55890278 -252924.84443988
entropy T*S EENTRO = -0.03093870
eigenvalues EBANDS = -71642.81571364
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35535.84979263 eV
energy without entropy = -35535.81885393 energy(sigma->0) = -35535.83947973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1912: real time 0.1911
SETDIJ: cpu time 0.0748: real time 0.0747
EDDAV: cpu time 147.7470: real time 147.8105
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6224: real time 0.6363
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 148.6518: real time 148.7292
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.6847101E+04 (-0.3527331E+03)
number of electron 1526.0007199 magnetization
augmentation part 292.5707457 magnetization
Broyden mixing:
rms(total) = 0.27186E+03 rms(broyden)= 0.27186E+03
rms(prec ) = 0.29684E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3181
1.0074 0.1080 0.0785 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -659336.18409456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.97222611
PAW double counting = 251890.35249456 -250225.66140433
entropy T*S EENTRO = 0.03583062
eigenvalues EBANDS = -68104.01284852
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28688.74863167 eV
energy without entropy = -28688.78446229 energy(sigma->0) = -28688.76057521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2118: real time 0.2118
SETDIJ: cpu time 0.0834: real time 0.0834
EDDAV: cpu time 140.8767: real time 140.9318
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6244: real time 0.6321
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 141.8129: real time 141.8756
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.2490972E+04 (-0.7338219E+02)
number of electron 1526.0006803 magnetization
augmentation part 292.6933235 magnetization
Broyden mixing:
rms(total) = 0.26564E+03 rms(broyden)= 0.26564E+03
rms(prec ) = 0.29103E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
1.0228 0.2262 0.1358 0.1358 0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -659828.88672862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.51657413
PAW double counting = 250523.84124314 -248884.14124076
entropy T*S EENTRO = -0.01011747
eigenvalues EBANDS = -65082.84584554
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26197.77695066 eV
energy without entropy = -26197.76683319 energy(sigma->0) = -26197.77357817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3593: real time 0.3592
SETDIJ: cpu time 0.0762: real time 0.0762
EDDAV: cpu time 142.2056: real time 142.2630
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6924: real time 0.7022
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 143.3503: real time 143.4174
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.4797024E+04 (-0.2146619E+02)
number of electron 1526.0007168 magnetization
augmentation part 292.5082068 magnetization
Broyden mixing:
rms(total) = 0.25148E+03 rms(broyden)= 0.25148E+03
rms(prec ) = 0.27432E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4537
1.1603 0.5999 0.3096 0.3096 0.1715 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -657511.60735952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.83507308
PAW double counting = 248256.74591251 -246632.04554436
entropy T*S EENTRO = -0.01294716
eigenvalues EBANDS = -62572.41745014
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21400.75315113 eV
energy without entropy = -21400.74020397 energy(sigma->0) = -21400.74883541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1990: real time 0.1990
SETDIJ: cpu time 0.0816: real time 0.0815
EDDAV: cpu time 157.0054: real time 157.0597
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6639: real time 0.6745
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 157.9675: real time 158.0324
eigenvalue-minimisations : 10952
total energy-change (2. order) : 0.9711384E+04 (-0.2175010E+04)
number of electron 1526.0006982 magnetization
augmentation part 325.5228000 magnetization
Broyden mixing:
rms(total) = 0.19250E+03 rms(broyden)= 0.19250E+03
rms(prec ) = 0.20976E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3891
1.1587 0.5953 0.3082 0.3082 0.1720 0.1720 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -660385.48618465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.51651484
PAW double counting = 259717.55592601 -258101.58017610
entropy T*S EENTRO = 0.01459492
eigenvalues EBANDS = -49952.13886275
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11689.36902327 eV
energy without entropy = -11689.38361820 energy(sigma->0) = -11689.37388825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2006: real time 0.2006
SETDIJ: cpu time 0.0897: real time 0.0897
EDDAV: cpu time 143.6053: real time 143.6845
DOS: cpu time 0.0089: real time 0.0089
CHARGE: cpu time 0.7238: real time 0.7315
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 144.6404: real time 144.7272
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.8773634E+03 (-0.7145208E+03)
number of electron 1526.0006879 magnetization
augmentation part 322.4833494 magnetization
Broyden mixing:
rms(total) = 0.17876E+03 rms(broyden)= 0.17876E+03
rms(prec ) = 0.19485E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3831
1.2619 0.5706 0.3046 0.3046 0.1541 0.1755 0.1755 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -660312.01046978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.65101145
PAW double counting = 258264.16101219 -256651.98295179
entropy T*S EENTRO = -0.01123293
eigenvalues EBANDS = -50897.28891128
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12566.73237768 eV
energy without entropy = -12566.72114475 energy(sigma->0) = -12566.72863337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1825: real time 0.1825
SETDIJ: cpu time 0.0798: real time 0.0798
EDDAV: cpu time 144.7016: real time 144.7865
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6340: real time 0.6426
MIXING: cpu time 0.0140: real time 0.0141
--------------------------------------------
LOOP: cpu time 145.6169: real time 145.7105
eigenvalue-minimisations : 9616
total energy-change (2. order) : 0.9161853E+03 (-0.5939364E+02)
number of electron 1526.0007026 magnetization
augmentation part 319.4423212 magnetization
Broyden mixing:
rms(total) = 0.15855E+03 rms(broyden)= 0.15855E+03
rms(prec ) = 0.17564E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
1.2858 0.4649 0.4649 0.3022 0.3022 0.2595 0.2595 0.2049 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -657263.32277928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.22160480
PAW double counting = 269055.54159472 -267446.53116281
entropy T*S EENTRO = 0.05269938
eigenvalues EBANDS = -53027.25815762
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11650.54703637 eV
energy without entropy = -11650.59973574 energy(sigma->0) = -11650.56460283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2403: real time 0.2403
SETDIJ: cpu time 0.0815: real time 0.0815
EDDAV: cpu time 147.5645: real time 147.6278
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7786: real time 0.7869
MIXING: cpu time 0.0260: real time 0.0260
--------------------------------------------
LOOP: cpu time 148.6971: real time 148.7687
eigenvalue-minimisations : 9872
total energy-change (2. order) : 0.4578172E+04 (-0.7703272E+03)
number of electron 1526.0008041 magnetization
augmentation part 318.8595575 magnetization
Broyden mixing:
rms(total) = 0.82499E+02 rms(broyden)= 0.82491E+02
rms(prec ) = 0.95464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4505
1.4232 0.5008 0.5008 0.4268 0.4268 0.2764 0.2764 0.2560 0.2560 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -658359.98325118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.16541038
PAW double counting = 266660.40213901 -265062.17903322
entropy T*S EENTRO = 0.01245718
eigenvalues EBANDS = -47338.54160144
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7072.37471482 eV
energy without entropy = -7072.38717200 energy(sigma->0) = -7072.37886721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2186
SETDIJ: cpu time 0.0801: real time 0.0801
EDDAV: cpu time 147.0677: real time 147.1381
DOS: cpu time 0.0095: real time 0.0095
CHARGE: cpu time 0.6457: real time 0.6641
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 148.0384: real time 148.1272
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.2821535E+04 (-0.5283377E+03)
number of electron 1526.0007157 magnetization
augmentation part 306.9868528 magnetization
Broyden mixing:
rms(total) = 0.65828E+02 rms(broyden)= 0.65827E+02
rms(prec ) = 0.84390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4790
1.8325 0.5008 0.5008 0.4440 0.4440 0.2745 0.2745 0.3013 0.3013 0.2323
0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -666167.28760250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.03110786
PAW double counting = 273001.42551769 -271351.51772545
entropy T*S EENTRO = -0.03177301
eigenvalues EBANDS = -36803.20882660
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4250.84013756 eV
energy without entropy = -4250.80836455 energy(sigma->0) = -4250.82954655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2245: real time 0.2245
SETDIJ: cpu time 0.1384: real time 0.1384
EDDAV: cpu time 147.8219: real time 147.8724
DOS: cpu time 0.0049: real time 0.0048
CHARGE: cpu time 0.7349: real time 0.7431
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 148.9483: real time 149.0068
eigenvalue-minimisations : 9768
total energy-change (2. order) : 0.2450177E+04 (-0.5168049E+03)
number of electron 1526.0007844 magnetization
augmentation part 289.6859111 magnetization
Broyden mixing:
rms(total) = 0.22281E+02 rms(broyden)= 0.22277E+02
rms(prec ) = 0.35560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4695
1.8358 0.4985 0.4985 0.4738 0.4738 0.2749 0.2749 0.3088 0.3088 0.2869
0.2360 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -667058.31242479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.00739437
PAW double counting = 291380.56107047 -289660.10534940
entropy T*S EENTRO = -0.04030957
eigenvalues EBANDS = -33586.52276044
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1800.66321490 eV
energy without entropy = -1800.62290533 energy(sigma->0) = -1800.64977838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2489: real time 0.2489
SETDIJ: cpu time 0.1061: real time 0.1061
EDDAV: cpu time 150.6430: real time 150.6951
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.7179: real time 0.7253
MIXING: cpu time 0.0197: real time 0.0197
--------------------------------------------
LOOP: cpu time 151.7401: real time 151.7994
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.6635152E+03 (-0.2551068E+03)
number of electron 1526.0007310 magnetization
augmentation part 280.6176793 magnetization
Broyden mixing:
rms(total) = 0.22213E+02 rms(broyden)= 0.22208E+02
rms(prec ) = 0.33371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
1.8688 0.4962 0.4962 0.5161 0.5161 0.3446 0.3446 0.2783 0.2783 0.2635
0.2635 0.1630 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -670081.66037565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.78501365
PAW double counting = 295247.11934687 -293518.60655670
entropy T*S EENTRO = 0.07517780
eigenvalues EBANDS = -29912.60979986
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1137.14802943 eV
energy without entropy = -1137.22320723 energy(sigma->0) = -1137.17308870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2305: real time 0.2304
SETDIJ: cpu time 0.0764: real time 0.0764
EDDAV: cpu time 142.0631: real time 142.1305
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.7291: real time 0.7390
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 143.1261: real time 143.2032
eigenvalue-minimisations : 9584
total energy-change (2. order) : 0.2413112E+03 (-0.1026873E+03)
number of electron 1526.0003785 magnetization
augmentation part 279.4257510 magnetization
Broyden mixing:
rms(total) = 0.14140E+02 rms(broyden)= 0.14132E+02
rms(prec ) = 0.22831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4593
1.8505 0.4952 0.4952 0.5534 0.5534 0.3687 0.3687 0.2803 0.2803 0.2989
0.2989 0.2423 0.1635 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -669794.90436321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.75646282
PAW double counting = 296860.43978953 -295148.99630895
entropy T*S EENTRO = -0.05357376
eigenvalues EBANDS = -29935.82798298
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -895.83681209 eV
energy without entropy = -895.78323833 energy(sigma->0) = -895.81895417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1946: real time 0.1945
SETDIJ: cpu time 0.0811: real time 0.0811
EDDAV: cpu time 138.0651: real time 138.1180
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6618: real time 0.6688
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 139.0215: real time 139.0814
eigenvalue-minimisations : 9752
total energy-change (2. order) : 0.1334864E+03 (-0.4086573E+02)
number of electron 1526.0005141 magnetization
augmentation part 274.5939849 magnetization
Broyden mixing:
rms(total) = 0.12108E+02 rms(broyden)= 0.12100E+02
rms(prec ) = 0.17413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
1.8738 0.4942 0.4942 0.6182 0.6182 0.4195 0.4195 0.2770 0.2770 0.3118
0.3118 0.2809 0.2454 0.1643 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -670886.82805949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.32736831
PAW double counting = 297839.49284548 -296138.82486514
entropy T*S EENTRO = 0.05877679
eigenvalues EBANDS = -28697.32567256
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -762.35044214 eV
energy without entropy = -762.40921894 energy(sigma->0) = -762.37003441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1752: real time 0.1751
SETDIJ: cpu time 0.0666: real time 0.0666
EDDAV: cpu time 131.7786: real time 131.8357
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.6835: real time 0.6903
MIXING: cpu time 0.0267: real time 0.0267
--------------------------------------------
LOOP: cpu time 132.7343: real time 132.7982
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.6843957E+02 (-0.1966524E+02)
number of electron 1526.0007354 magnetization
augmentation part 279.8182666 magnetization
Broyden mixing:
rms(total) = 0.12394E+02 rms(broyden)= 0.12391E+02
rms(prec ) = 0.22330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4591
1.8281 0.4939 0.4939 0.6842 0.6842 0.4597 0.4597 0.2770 0.2770 0.3268
0.3268 0.2598 0.2598 0.2059 0.1626 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -670224.84982326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7202.26373561
PAW double counting = 297849.51215739 -296178.24489667
entropy T*S EENTRO = -0.08846691
eigenvalues EBANDS = -29388.13187786
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.79000723 eV
energy without entropy = -830.70154033 energy(sigma->0) = -830.76051827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.4201: real time 0.4200
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 131.8153: real time 131.8877
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6360: real time 0.6438
MIXING: cpu time 0.0162: real time 0.0162
--------------------------------------------
LOOP: cpu time 132.9376: real time 133.0178
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.6409104E+02 (-0.5212606E+01)
number of electron 1526.0006013 magnetization
augmentation part 278.3848064 magnetization
Broyden mixing:
rms(total) = 0.11078E+02 rms(broyden)= 0.11077E+02
rms(prec ) = 0.19137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
1.8459 0.7891 0.7891 0.4937 0.4937 0.4836 0.4836 0.2784 0.2784 0.3228
0.3228 0.2803 0.2803 0.3004 0.2353 0.1627 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -670991.48662211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7201.28953481
PAW double counting = 296944.54027430 -295281.23107683
entropy T*S EENTRO = 0.04275993
eigenvalues EBANDS = -28548.60299972
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -766.69896517 eV
energy without entropy = -766.74172510 energy(sigma->0) = -766.71321848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1522: real time 0.1522
SETDIJ: cpu time 0.0563: real time 0.0563
EDDAV: cpu time 130.1672: real time 130.2551
DOS: cpu time 0.0397: real time 0.0397
CHARGE: cpu time 0.6979: real time 0.7001
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 131.1315: real time 131.2216
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.2032945E+02 (-0.2016718E+01)
number of electron 1526.0005733 magnetization
augmentation part 277.5042565 magnetization
Broyden mixing:
rms(total) = 0.10433E+02 rms(broyden)= 0.10433E+02
rms(prec ) = 0.17424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
1.8290 1.0104 1.0104 0.4937 0.4937 0.5318 0.5318 0.3888 0.3888 0.2783
0.2783 0.3392 0.3392 0.2719 0.2719 0.2227 0.1607 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -671180.13990663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7202.23050225
PAW double counting = 297985.78511367 -296327.42799127
entropy T*S EENTRO = -0.15667036
eigenvalues EBANDS = -28335.40972383
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -746.36951172 eV
energy without entropy = -746.21284135 energy(sigma->0) = -746.31728826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1604: real time 0.1604
SETDIJ: cpu time 0.0634: real time 0.0634
EDDAV: cpu time 135.1850: real time 135.3071
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.6716: real time 0.6802
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 136.1102: real time 136.2409
eigenvalue-minimisations : 9208
total energy-change (2. order) :-0.2092085E+03 (-0.6672041E+01)
number of electron 1526.0007080 magnetization
augmentation part 282.4456993 magnetization
Broyden mixing:
rms(total) = 0.13861E+02 rms(broyden)= 0.13856E+02
rms(prec ) = 0.28243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5112
1.7109 1.2201 1.2201 0.4938 0.4938 0.5654 0.5654 0.4471 0.4471 0.2780
0.2780 0.3524 0.3524 0.2629 0.2629 0.2193 0.2193 0.1617 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -671648.84720109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7200.09982239
PAW double counting = 302566.05782289 -300926.29639299
entropy T*S EENTRO = 0.02119012
eigenvalues EBANDS = -28055.36240003
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57799426 eV
energy without entropy = -955.59918437 energy(sigma->0) = -955.58505763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1952: real time 0.1951
SETDIJ: cpu time 0.0785: real time 0.0784
EDDAV: cpu time 140.6983: real time 140.7654
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7281: real time 0.7372
MIXING: cpu time 0.0249: real time 0.0249
--------------------------------------------
LOOP: cpu time 141.7314: real time 141.8074
eigenvalue-minimisations : 9016
total energy-change (2. order) : 0.1237476E+03 (-0.2427636E+01)
number of electron 1526.0006530 magnetization
augmentation part 278.7444230 magnetization
Broyden mixing:
rms(total) = 0.13267E+02 rms(broyden)= 0.13266E+02
rms(prec ) = 0.23251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
1.4906 1.4906 1.5090 0.4938 0.4938 0.5968 0.5968 0.5825 0.5825 0.2781
0.2781 0.3689 0.3689 0.2681 0.2681 0.2793 0.2287 0.1610 0.1610 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672320.30560390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.20647703
PAW double counting = 303856.43306306 -302218.78016058
entropy T*S EENTRO = 0.12236547
eigenvalues EBANDS = -27261.25568226
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.83037673 eV
energy without entropy = -831.95274220 energy(sigma->0) = -831.87116522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1985: real time 0.1984
SETDIJ: cpu time 0.0737: real time 0.0737
EDDAV: cpu time 145.3379: real time 145.3985
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6912: real time 0.6996
MIXING: cpu time 0.0280: real time 0.0280
--------------------------------------------
LOOP: cpu time 146.3357: real time 146.4046
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.6025523E+02 (-0.1248488E+02)
number of electron 1526.0007444 magnetization
augmentation part 272.5764192 magnetization
Broyden mixing:
rms(total) = 0.17895E+02 rms(broyden)= 0.17893E+02
rms(prec ) = 0.19874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
1.5005 1.5005 1.4987 0.4938 0.4938 0.5992 0.5992 0.6036 0.6036 0.3691
0.3691 0.2781 0.2781 0.2700 0.2700 0.2717 0.2314 0.1616 0.1616 0.1436
0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673847.77510598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7211.65142081
PAW double counting = 314104.50603756 -312478.23889987
entropy T*S EENTRO = 0.01013882
eigenvalues EBANDS = -25670.47790280
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.57514700 eV
energy without entropy = -771.58528581 energy(sigma->0) = -771.57852660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2310: real time 0.2309
SETDIJ: cpu time 0.0803: real time 0.0802
EDDAV: cpu time 143.5178: real time 143.5986
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6432: real time 0.6515
MIXING: cpu time 0.0274: real time 0.0274
--------------------------------------------
LOOP: cpu time 144.5062: real time 144.5951
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.1584800E+01 (-0.5425416E+01)
number of electron 1526.0004995 magnetization
augmentation part 272.8044212 magnetization
Broyden mixing:
rms(total) = 0.17923E+02 rms(broyden)= 0.17923E+02
rms(prec ) = 0.20142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
1.5010 1.5010 1.4976 0.4938 0.4938 0.5993 0.5993 0.6040 0.6040 0.3690
0.3690 0.2781 0.2781 0.2700 0.2700 0.2717 0.2314 0.1616 0.1616 0.1417
0.1417 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673687.34167643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7211.90098239
PAW double counting = 314904.90964349 -313276.92084868
entropy T*S EENTRO = 0.01746940
eigenvalues EBANDS = -25831.30508147
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -769.99034685 eV
energy without entropy = -770.00781625 energy(sigma->0) = -769.99616999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2117: real time 0.2117
SETDIJ: cpu time 0.0760: real time 0.0760
EDDAV: cpu time 144.5641: real time 144.6233
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 0.6917: real time 0.6986
MIXING: cpu time 0.0445: real time 0.0445
--------------------------------------------
LOOP: cpu time 145.5952: real time 145.6613
eigenvalue-minimisations : 9544
total energy-change (2. order) :-0.5885208E+01 (-0.2632956E+00)
number of electron 1526.0005306 magnetization
augmentation part 272.8973003 magnetization
Broyden mixing:
rms(total) = 0.18305E+02 rms(broyden)= 0.18305E+02
rms(prec ) = 0.20802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5236
1.5963 1.5963 1.3422 0.4939 0.4939 0.7520 0.7520 0.5442 0.5442 0.4323
0.4323 0.2781 0.2781 0.3641 0.3641 0.2706 0.2706 0.2431 0.2431 0.2145
0.2145 0.1612 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673657.31354998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.34645344
PAW double counting = 315861.53712569 -314232.14989305
entropy T*S EENTRO = -0.05039569
eigenvalues EBANDS = -25868.99445995
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.87555508 eV
energy without entropy = -775.82515940 energy(sigma->0) = -775.85875652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2805: real time 0.2805
SETDIJ: cpu time 0.2755: real time 0.2755
EDDAV: cpu time 130.0516: real time 130.1117
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6592: real time 0.6667
MIXING: cpu time 0.0233: real time 0.0233
--------------------------------------------
LOOP: cpu time 131.2943: real time 131.3618
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.3337171E+02 (-0.2020141E+01)
number of electron 1526.0006625 magnetization
augmentation part 271.6595902 magnetization
Broyden mixing:
rms(total) = 0.22224E+02 rms(broyden)= 0.22224E+02
rms(prec ) = 0.23671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5504
1.7470 1.7470 1.1805 1.0929 1.0929 0.4939 0.4939 0.5725 0.5725 0.4822
0.4822 0.2781 0.2781 0.3681 0.3681 0.2727 0.2727 0.2439 0.2393 0.2174
0.2174 0.1611 0.1611 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -674097.97803398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.61094270
PAW double counting = 323530.76323985 -321898.54128725
entropy T*S EENTRO = 0.05545879
eigenvalues EBANDS = -25469.90674631
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -809.24726174 eV
energy without entropy = -809.30272052 energy(sigma->0) = -809.26574800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1635: real time 0.1635
SETDIJ: cpu time 0.0641: real time 0.0641
EDDAV: cpu time 130.5942: real time 130.6694
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.6504: real time 0.6714
MIXING: cpu time 0.0253: real time 0.0253
--------------------------------------------
LOOP: cpu time 131.5006: real time 131.5968
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.1329469E+02 (-0.4233877E+00)
number of electron 1526.0005669 magnetization
augmentation part 271.5267788 magnetization
Broyden mixing:
rms(total) = 0.23769E+02 rms(broyden)= 0.23769E+02
rms(prec ) = 0.25172E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
1.7577 1.7577 1.1793 1.0306 1.0306 0.4939 0.4939 0.5715 0.5715 0.4665
0.4665 0.2781 0.2781 0.3660 0.3660 0.2730 0.2730 0.2251 0.2251 0.2403
0.2403 0.1612 0.1612 0.1850 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -674136.52371042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.73760914
PAW double counting = 327145.60352781 -325510.45679956
entropy T*S EENTRO = 0.02503013
eigenvalues EBANDS = -25449.67677596
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.54195440 eV
energy without entropy = -822.56698453 energy(sigma->0) = -822.55029777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1766: real time 0.1765
SETDIJ: cpu time 0.0465: real time 0.0464
EDDAV: cpu time 131.9861: real time 132.0872
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6907: real time 0.6998
MIXING: cpu time 0.0315: real time 0.0316
--------------------------------------------
LOOP: cpu time 132.9368: real time 133.0468
eigenvalue-minimisations : 9168
total energy-change (2. order) : 0.6445913E+01 (-0.7283267E-01)
number of electron 1526.0005633 magnetization
augmentation part 271.6301667 magnetization
Broyden mixing:
rms(total) = 0.22983E+02 rms(broyden)= 0.22983E+02
rms(prec ) = 0.24336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5280
1.7303 1.7303 1.1700 1.0451 1.0451 0.4939 0.4939 0.5666 0.5666 0.4472
0.4472 0.3584 0.3584 0.2781 0.2781 0.3591 0.3591 0.2739 0.2739 0.2344
0.2344 0.2355 0.2355 0.1612 0.1612 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -674125.49017105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.70972042
PAW double counting = 324805.35603080 -323172.40515544
entropy T*S EENTRO = 0.04152590
eigenvalues EBANDS = -25451.05715667
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.09604159 eV
energy without entropy = -816.13756749 energy(sigma->0) = -816.10988355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2031: real time 0.2031
SETDIJ: cpu time 0.0811: real time 0.0811
EDDAV: cpu time 140.9014: real time 140.9718
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6830: real time 0.6922
MIXING: cpu time 0.0385: real time 0.0384
--------------------------------------------
LOOP: cpu time 141.9123: real time 141.9918
eigenvalue-minimisations : 9160
total energy-change (2. order) :-0.1022705E+02 (-0.6656828E-01)
number of electron 1526.0005742 magnetization
augmentation part 271.6386054 magnetization
Broyden mixing:
rms(total) = 0.23792E+02 rms(broyden)= 0.23792E+02
rms(prec ) = 0.25144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
1.8114 1.8114 1.0454 1.1714 1.0898 1.0898 0.4939 0.4939 0.5758 0.5758
0.5102 0.5102 0.2781 0.2781 0.3723 0.3723 0.2592 0.2592 0.2762 0.2762
0.2524 0.2524 0.2338 0.2338 0.1612 0.1612 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -674172.19774301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.50198396
PAW double counting = 327016.35415452 -325382.40864320
entropy T*S EENTRO = 0.01752013
eigenvalues EBANDS = -25416.33952719
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -826.32309033 eV
energy without entropy = -826.34061046 energy(sigma->0) = -826.32893037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2255: real time 0.2255
SETDIJ: cpu time 0.0867: real time 0.0867
EDDAV: cpu time 139.0195: real time 139.1003
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6794: real time 0.6877
MIXING: cpu time 0.0358: real time 0.0358
--------------------------------------------
LOOP: cpu time 140.0523: real time 140.1413
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.4282586E+02 (-0.1776108E+01)
number of electron 1526.0005659 magnetization
augmentation part 270.9506100 magnetization
Broyden mixing:
rms(total) = 0.18987E+02 rms(broyden)= 0.18986E+02
rms(prec ) = 0.20169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
2.4301 1.9042 1.9042 1.2158 1.2158 1.1880 0.4939 0.4939 0.5786 0.5786
0.5995 0.5995 0.3901 0.3901 0.2781 0.2781 0.3472 0.3472 0.2702 0.2702
0.2416 0.2416 0.2354 0.2354 0.1612 0.1612 0.2007 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -674178.35107633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.42532595
PAW double counting = 312546.50723978 -310923.40986500
entropy T*S EENTRO = 0.09808140
eigenvalues EBANDS = -25352.51610348
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -783.49723322 eV
energy without entropy = -783.59531462 energy(sigma->0) = -783.52992702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1984: real time 0.1984
SETDIJ: cpu time 0.1010: real time 0.1010
EDDAV: cpu time 140.0519: real time 140.1167
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6909: real time 0.6989
MIXING: cpu time 0.0392: real time 0.0392
--------------------------------------------
LOOP: cpu time 141.0864: real time 141.1591
eigenvalue-minimisations : 9280
total energy-change (2. order) : 0.4981726E+02 (-0.4389504E+01)
number of electron 1526.0005438 magnetization
augmentation part 271.3079737 magnetization
Broyden mixing:
rms(total) = 0.11795E+02 rms(broyden)= 0.11794E+02
rms(prec ) = 0.12894E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
4.0914 1.8718 1.8718 1.6386 1.1836 1.1836 0.4939 0.4939 0.5783 0.5783
0.6884 0.6884 0.2781 0.2781 0.3922 0.3922 0.4026 0.4026 0.2382 0.2382
0.2857 0.2684 0.2684 0.2352 0.2237 0.2237 0.1612 0.1612 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -674029.83274774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.53747324
PAW double counting = 289376.39123509 -287776.44622897
entropy T*S EENTRO = -0.03517665
eigenvalues EBANDS = -25421.04368783
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.67996840 eV
energy without entropy = -733.64479175 energy(sigma->0) = -733.66824285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2129: real time 0.2131
SETDIJ: cpu time 0.1014: real time 0.1014
EDDAV: cpu time 138.1492: real time 138.1986
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6841: real time 0.6917
MIXING: cpu time 0.0408: real time 0.0408
--------------------------------------------
LOOP: cpu time 139.1933: real time 139.2506
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.6702485E+02 (-0.1321582E+02)
number of electron 1526.0004047 magnetization
augmentation part 272.4337695 magnetization
Broyden mixing:
rms(total) = 0.12086E+02 rms(broyden)= 0.12085E+02
rms(prec ) = 0.12789E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
4.6518 1.9188 1.9188 1.8602 1.1041 1.1041 0.4939 0.4939 0.7085 0.7085
0.5782 0.5782 0.4363 0.4363 0.2781 0.2781 0.3791 0.3791 0.3015 0.3015
0.2409 0.2409 0.2685 0.2685 0.1612 0.1612 0.2288 0.2288 0.2242 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673459.58339422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7197.19741930
PAW double counting = 257868.23042887 -256302.38032318
entropy T*S EENTRO = 0.13833732
eigenvalues EBANDS = -25879.00674636
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.65511382 eV
energy without entropy = -666.79345114 energy(sigma->0) = -666.70122626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2036: real time 0.2036
SETDIJ: cpu time 0.1006: real time 0.1005
EDDAV: cpu time 144.1904: real time 144.2375
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7204: real time 0.7302
MIXING: cpu time 0.0662: real time 0.0662
--------------------------------------------
LOOP: cpu time 145.2873: real time 145.3441
eigenvalue-minimisations : 9536
total energy-change (2. order) : 0.1945886E+02 (-0.4035302E+01)
number of electron 1526.0004852 magnetization
augmentation part 273.7850903 magnetization
Broyden mixing:
rms(total) = 0.16049E+02 rms(broyden)= 0.16049E+02
rms(prec ) = 0.16398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
5.6008 1.9509 1.8054 1.8054 1.1699 1.1699 0.4939 0.4939 0.7484 0.7484
0.5777 0.5777 0.4867 0.4867 0.2781 0.2781 0.3805 0.3805 0.3344 0.3344
0.2400 0.2400 0.2688 0.2688 0.2660 0.2381 0.2230 0.2230 0.1612 0.1612
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673147.12533145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7192.84103743
PAW double counting = 251798.52834381 -250241.05680871
entropy T*S EENTRO = -0.11608765
eigenvalues EBANDS = -26159.01657426
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -647.19625639 eV
energy without entropy = -647.08016873 energy(sigma->0) = -647.15756050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2490: real time 0.2489
SETDIJ: cpu time 0.0961: real time 0.0961
EDDAV: cpu time 145.6687: real time 145.7393
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 1.0061: real time 1.0213
MIXING: cpu time 0.0639: real time 0.0639
--------------------------------------------
LOOP: cpu time 147.0893: real time 147.1751
eigenvalue-minimisations : 9480
total energy-change (2. order) :-0.3301558E+02 (-0.1651274E+02)
number of electron 1526.0004384 magnetization
augmentation part 278.1446790 magnetization
Broyden mixing:
rms(total) = 0.32575E+02 rms(broyden)= 0.32575E+02
rms(prec ) = 0.32860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
5.4484 1.8362 1.8362 1.8720 1.1708 1.1708 0.4939 0.4939 0.7140 0.7140
0.5774 0.5774 0.5195 0.5195 0.2781 0.2781 0.3851 0.3851 0.3515 0.3515
0.2397 0.2397 0.2688 0.2688 0.2663 0.2388 0.2233 0.2233 0.1612 0.1612
0.1904 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672161.79686686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7181.50385740
PAW double counting = 239280.03321182 -237746.65027583
entropy T*S EENTRO = -0.10391844
eigenvalues EBANDS = -27141.94701238
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -680.21183982 eV
energy without entropy = -680.10792138 energy(sigma->0) = -680.17720034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2104: real time 0.2103
SETDIJ: cpu time 0.0876: real time 0.0876
EDDAV: cpu time 140.3658: real time 140.4257
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6868: real time 0.6960
MIXING: cpu time 0.0445: real time 0.0445
--------------------------------------------
LOOP: cpu time 141.4014: real time 141.4704
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.1450284E+02 (-0.2072914E+01)
number of electron 1526.0004868 magnetization
augmentation part 277.7180510 magnetization
Broyden mixing:
rms(total) = 0.29698E+02 rms(broyden)= 0.29698E+02
rms(prec ) = 0.29974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
5.3308 2.0221 1.8822 1.8822 1.1041 1.1041 0.4939 0.4939 0.6295 0.6295
0.5781 0.5781 0.5887 0.5887 0.4082 0.4082 0.2781 0.2781 0.3613 0.3613
0.3112 0.3112 0.2404 0.2404 0.2679 0.2679 0.1612 0.1612 0.2585 0.2232
0.2232 0.2395 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672279.92933416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.53796761
PAW double counting = 240432.45218362 -238890.62977534
entropy T*S EENTRO = -0.13474778
eigenvalues EBANDS = -27019.75445493
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.70899652 eV
energy without entropy = -665.57424874 energy(sigma->0) = -665.66408060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1922: real time 0.1921
SETDIJ: cpu time 0.0771: real time 0.0771
EDDAV: cpu time 131.0384: real time 131.1165
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.8234: real time 0.8316
MIXING: cpu time 0.0653: real time 0.0653
--------------------------------------------
LOOP: cpu time 132.2017: real time 132.2879
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.1157875E+02 (-0.8788958E+00)
number of electron 1526.0004321 magnetization
augmentation part 277.4959604 magnetization
Broyden mixing:
rms(total) = 0.27209E+02 rms(broyden)= 0.27209E+02
rms(prec ) = 0.27628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
5.3016 2.0968 1.9319 1.9319 1.0569 1.0569 0.8114 0.8114 0.4939 0.4939
0.5782 0.5782 0.6516 0.6516 0.4676 0.4676 0.2781 0.2781 0.3814 0.3814
0.3384 0.3384 0.2400 0.2400 0.2679 0.2679 0.2645 0.1612 0.1612 0.2406
0.2254 0.2254 0.1901 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672293.09072221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7185.47041216
PAW double counting = 242956.16880146 -241406.62774852
entropy T*S EENTRO = -0.01588859
eigenvalues EBANDS = -27004.78426906
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.13025029 eV
energy without entropy = -654.11436171 energy(sigma->0) = -654.12495410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0842: real time 0.0841
EDDAV: cpu time 111.7516: real time 111.8269
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6269: real time 0.6349
MIXING: cpu time 0.0451: real time 0.0451
--------------------------------------------
LOOP: cpu time 112.7302: real time 112.8133
eigenvalue-minimisations : 9320
total energy-change (2. order) : 0.7429816E+01 (-0.6998919E+00)
number of electron 1526.0004809 magnetization
augmentation part 276.9083880 magnetization
Broyden mixing:
rms(total) = 0.26602E+02 rms(broyden)= 0.26602E+02
rms(prec ) = 0.26963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
5.3849 1.9914 1.8620 1.8620 1.0538 1.0538 1.0769 1.0769 0.4939 0.4939
0.5780 0.5780 0.6697 0.6697 0.4909 0.4909 0.2781 0.2781 0.3843 0.3843
0.3602 0.3602 0.2399 0.2399 0.2693 0.2693 0.2728 0.1612 0.1612 0.2337
0.2337 0.2354 0.2227 0.2227 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672407.14329894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7186.61554811
PAW double counting = 243336.77944899 -241786.13911737
entropy T*S EENTRO = -0.03430311
eigenvalues EBANDS = -26885.52787648
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.70043436 eV
energy without entropy = -646.66613125 energy(sigma->0) = -646.68899999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1983: real time 0.1983
SETDIJ: cpu time 0.0914: real time 0.0914
EDDAV: cpu time 114.4868: real time 114.5408
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.6312: real time 0.6395
MIXING: cpu time 0.0532: real time 0.0532
--------------------------------------------
LOOP: cpu time 115.4677: real time 115.5299
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.1938601E+01 (-0.2403307E+00)
number of electron 1526.0004968 magnetization
augmentation part 276.7325930 magnetization
Broyden mixing:
rms(total) = 0.27875E+02 rms(broyden)= 0.27875E+02
rms(prec ) = 0.28190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
5.5828 1.9814 1.8421 1.8421 1.2703 1.2703 1.0837 1.0837 0.4939 0.4939
0.5783 0.5783 0.5958 0.5958 0.5213 0.5213 0.2781 0.2781 0.3919 0.3919
0.3913 0.3913 0.2401 0.2401 0.2919 0.2919 0.2665 0.2665 0.2825 0.1612
0.1612 0.2273 0.2273 0.2346 0.2224 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672468.03412377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7186.57254151
PAW double counting = 241865.40457366 -240315.41940164
entropy T*S EENTRO = 0.00548631
eigenvalues EBANDS = -26822.04007385
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.76183333 eV
energy without entropy = -644.76731964 energy(sigma->0) = -644.76366210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2353: real time 0.2352
SETDIJ: cpu time 0.0788: real time 0.0788
EDDAV: cpu time 101.5986: real time 101.6724
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.5745: real time 0.5865
MIXING: cpu time 0.0552: real time 0.0552
--------------------------------------------
LOOP: cpu time 102.5475: real time 102.6332
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.4568281E+00 (-0.2733211E+00)
number of electron 1526.0005000 magnetization
augmentation part 276.6331468 magnetization
Broyden mixing:
rms(total) = 0.29811E+02 rms(broyden)= 0.29811E+02
rms(prec ) = 0.30053E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
5.6618 1.9801 1.8354 1.8354 1.3791 1.3791 1.0822 1.0822 0.4939 0.4939
0.5781 0.5781 0.6113 0.6113 0.5069 0.5069 0.2781 0.2781 0.4189 0.4189
0.3841 0.3841 0.3291 0.3291 0.2400 0.2400 0.2678 0.2678 0.1612 0.1612
0.2781 0.1902 0.2292 0.2292 0.2355 0.2218 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672525.26141806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7186.65910444
PAW double counting = 240727.68406907 -239174.29333426
entropy T*S EENTRO = -0.03336227
eigenvalues EBANDS = -26768.72288482
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.21866145 eV
energy without entropy = -645.18529918 energy(sigma->0) = -645.20754069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2101: real time 0.2100
SETDIJ: cpu time 0.0899: real time 0.0898
EDDAV: cpu time 99.8333: real time 99.8924
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5355: real time 0.5452
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 100.7136: real time 100.7823
eigenvalue-minimisations : 9544
total energy-change (2. order) :-0.1310664E+01 (-0.1400558E+00)
number of electron 1526.0004841 magnetization
augmentation part 276.6971094 magnetization
Broyden mixing:
rms(total) = 0.30912E+02 rms(broyden)= 0.30912E+02
rms(prec ) = 0.31198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
5.8902 1.8706 1.7846 1.7846 1.6256 1.6256 1.1102 1.1102 0.4939 0.4939
0.6473 0.6473 0.5778 0.5778 0.6510 0.6510 0.4903 0.4903 0.2781 0.2781
0.3856 0.3856 0.3854 0.3854 0.2400 0.2400 0.2959 0.2714 0.2714 0.2624
0.2624 0.1612 0.1612 0.2270 0.2270 0.2321 0.2321 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672515.15260779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7186.91635852
PAW double counting = 240432.18204242 -238875.74569306
entropy T*S EENTRO = -0.00020331
eigenvalues EBANDS = -26783.47838625
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.52932502 eV
energy without entropy = -646.52912171 energy(sigma->0) = -646.52925725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1476: real time 0.1475
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 97.7105: real time 97.7606
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5618: real time 0.5690
MIXING: cpu time 0.0569: real time 0.0568
--------------------------------------------
LOOP: cpu time 98.5336: real time 98.5909
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.1041753E+02 (-0.6323178E+00)
number of electron 1526.0004955 magnetization
augmentation part 277.0183487 magnetization
Broyden mixing:
rms(total) = 0.35189E+02 rms(broyden)= 0.35189E+02
rms(prec ) = 0.35551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7430
6.1070 2.0214 1.7429 1.7429 1.5801 1.5801 1.1694 1.1694 0.4939 0.4939
0.7428 0.7428 0.7260 0.7260 0.5778 0.5778 0.5447 0.5447 0.2781 0.2781
0.3867 0.3867 0.4117 0.4117 0.2400 0.2400 0.3025 0.2845 0.2845 0.2648
0.2648 0.1612 0.1612 0.1902 0.2299 0.2299 0.2379 0.2235 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672413.12398847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.43026102
PAW double counting = 238308.49841812 -236749.08838233
entropy T*S EENTRO = 0.02326844
eigenvalues EBANDS = -26899.43559412
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.94685288 eV
energy without entropy = -656.97012132 energy(sigma->0) = -656.95460903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1647: real time 0.1647
SETDIJ: cpu time 0.0510: real time 0.0509
EDDAV: cpu time 96.3824: real time 96.4635
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5207: real time 0.5292
MIXING: cpu time 0.0451: real time 0.0451
--------------------------------------------
LOOP: cpu time 97.1677: real time 97.2573
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.2524154E+02 (-0.1277490E+01)
number of electron 1526.0004850 magnetization
augmentation part 277.9885103 magnetization
Broyden mixing:
rms(total) = 0.41401E+02 rms(broyden)= 0.41401E+02
rms(prec ) = 0.41992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
6.2381 2.1701 1.8602 1.8602 1.4177 1.4177 1.2126 1.2126 0.4939 0.4939
0.7411 0.7411 0.7335 0.7335 0.5778 0.5778 0.5692 0.5692 0.2781 0.2781
0.4205 0.4205 0.3871 0.3871 0.2400 0.2400 0.3093 0.3093 0.2875 0.2660
0.2660 0.1612 0.1612 0.2400 0.2400 0.2350 0.2238 0.2238 0.1902 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672155.74106602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.46650441
PAW double counting = 236667.89982274 -235110.98804052
entropy T*S EENTRO = -0.17297185
eigenvalues EBANDS = -27179.40180170
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -682.18838850 eV
energy without entropy = -682.01541664 energy(sigma->0) = -682.13073121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2641: real time 0.2640
SETDIJ: cpu time 0.0787: real time 0.0787
EDDAV: cpu time 104.1398: real time 104.1865
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5337: real time 0.5415
MIXING: cpu time 0.0496: real time 0.0496
--------------------------------------------
LOOP: cpu time 105.0693: real time 105.1237
eigenvalue-minimisations : 9968
total energy-change (2. order) :-0.1137238E+02 (-0.2850160E+00)
number of electron 1526.0005246 magnetization
augmentation part 278.3998903 magnetization
Broyden mixing:
rms(total) = 0.44079E+02 rms(broyden)= 0.44079E+02
rms(prec ) = 0.44757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
6.2570 2.1765 1.8651 1.8651 1.4147 1.4147 1.2128 1.2128 0.4939 0.4939
0.7357 0.7357 0.7217 0.7217 0.5778 0.5778 0.5694 0.5694 0.2781 0.2781
0.3873 0.3873 0.4178 0.4178 0.2400 0.2400 0.3018 0.3018 0.2929 0.2655
0.2655 0.1612 0.1612 0.2242 0.2242 0.2351 0.2234 0.2234 0.1901 0.2150
0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672094.19316276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.36913866
PAW double counting = 236431.96859754 -234877.41523455
entropy T*S EENTRO = -0.09208507
eigenvalues EBANDS = -27249.94718499
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -693.56076673 eV
energy without entropy = -693.46868165 energy(sigma->0) = -693.53007170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1547: real time 0.1546
SETDIJ: cpu time 0.0597: real time 0.0597
EDDAV: cpu time 94.9282: real time 94.9719
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5331: real time 0.5425
MIXING: cpu time 0.0472: real time 0.0472
--------------------------------------------
LOOP: cpu time 95.7275: real time 95.7805
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.5604787E+01 (-0.5807397E-01)
number of electron 1526.0005279 magnetization
augmentation part 278.1767947 magnetization
Broyden mixing:
rms(total) = 0.42863E+02 rms(broyden)= 0.42863E+02
rms(prec ) = 0.43510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
6.1295 2.3205 1.8438 1.8438 1.3523 1.3523 1.2190 1.2190 0.4939 0.4939
0.7886 0.7886 0.7789 0.7789 0.5069 0.5777 0.5777 0.5869 0.5869 0.2781
0.2781 0.4320 0.4320 0.3865 0.3865 0.3479 0.3479 0.2400 0.2400 0.1612
0.1612 0.3027 0.2648 0.2648 0.2696 0.2696 0.1902 0.2272 0.2272 0.2319
0.2319 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672137.50773693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.67060104
PAW double counting = 236462.60090868 -234906.30324857
entropy T*S EENTRO = -0.12979981
eigenvalues EBANDS = -27203.03586903
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -687.95598016 eV
energy without entropy = -687.82618035 energy(sigma->0) = -687.91271356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1543: real time 0.1542
SETDIJ: cpu time 0.0590: real time 0.0590
EDDAV: cpu time 96.5323: real time 96.5790
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5476: real time 0.5563
MIXING: cpu time 0.0593: real time 0.0592
--------------------------------------------
LOOP: cpu time 97.3558: real time 97.4111
eigenvalue-minimisations : 9064
total energy-change (2. order) : 0.2162569E+02 (-0.7166562E+00)
number of electron 1526.0005060 magnetization
augmentation part 277.1713214 magnetization
Broyden mixing:
rms(total) = 0.38161E+02 rms(broyden)= 0.38160E+02
rms(prec ) = 0.38675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
5.9888 2.5025 1.8133 1.8133 1.4442 1.4442 0.9421 1.0729 1.0729 0.8417
0.8417 0.4939 0.4939 0.8611 0.8611 0.5777 0.5777 0.6013 0.6013 0.4663
0.4663 0.2781 0.2781 0.3861 0.3861 0.3965 0.3965 0.2400 0.2400 0.1612
0.1612 0.2953 0.2953 0.2654 0.2654 0.2642 0.2642 0.1902 0.2490 0.2260
0.2260 0.2381 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672320.04863189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.10309264
PAW double counting = 237678.96366201 -236117.67723255
entropy T*S EENTRO = -0.20219180
eigenvalues EBANDS = -27005.21815610
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.33029323 eV
energy without entropy = -666.12810143 energy(sigma->0) = -666.26289597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1786: real time 0.1785
SETDIJ: cpu time 0.0572: real time 0.0571
EDDAV: cpu time 99.0119: real time 99.0557
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5231: real time 0.5330
MIXING: cpu time 0.0555: real time 0.0555
--------------------------------------------
LOOP: cpu time 99.8295: real time 99.8831
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.4494767E+01 (-0.4933707E+00)
number of electron 1526.0005265 magnetization
augmentation part 277.0692652 magnetization
Broyden mixing:
rms(total) = 0.35115E+02 rms(broyden)= 0.35115E+02
rms(prec ) = 0.35757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
5.9502 2.5148 1.8246 1.8246 1.4479 1.4479 1.0874 1.0621 1.0621 0.8550
0.8550 0.4939 0.4939 0.8633 0.8633 0.5777 0.5777 0.6076 0.6076 0.4796
0.4796 0.2781 0.2781 0.3861 0.3861 0.4025 0.4025 0.2400 0.2400 0.3044
0.3044 0.2656 0.2656 0.1612 0.1612 0.2664 0.2539 0.2539 0.2366 0.2254
0.2254 0.1902 0.2141 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672314.71947923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.51401536
PAW double counting = 240422.33708747 -238860.12460305
entropy T*S EENTRO = -0.04371336
eigenvalues EBANDS = -27007.54799778
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.83552614 eV
energy without entropy = -661.79181278 energy(sigma->0) = -661.82095502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1455: real time 0.1455
SETDIJ: cpu time 0.0476: real time 0.0476
EDDAV: cpu time 98.0948: real time 98.1405
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5572: real time 0.5690
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 98.9008: real time 98.9583
eigenvalue-minimisations : 9376
total energy-change (2. order) :-0.1519336E+00 (-0.6541629E-01)
number of electron 1526.0005063 magnetization
augmentation part 277.1065969 magnetization
Broyden mixing:
rms(total) = 0.34652E+02 rms(broyden)= 0.34652E+02
rms(prec ) = 0.35312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
2.2838 2.2170 1.5201 1.5201 1.3071 1.3071 1.0993 1.0993 0.9953 0.9953
0.9501 0.8755 0.8755 0.4791 0.4791 0.5783 0.5783 0.4616 0.4616 0.5147
0.5147 0.4017 0.4017 0.0538 0.0910 0.2113 0.2113 0.3647 0.3647 0.2546
0.2546 0.3178 0.1948 0.2799 0.2799 0.2133 0.2558 0.2558 0.2338 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672308.85938858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.57984620
PAW double counting = 241381.91387172 -239819.55439768
entropy T*S EENTRO = -0.04075469
eigenvalues EBANDS = -27013.77580115
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.98745972 eV
energy without entropy = -661.94670504 energy(sigma->0) = -661.97387483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1575: real time 0.1575
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 95.8270: real time 95.8779
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5289: real time 0.5358
MIXING: cpu time 0.0475: real time 0.0475
--------------------------------------------
LOOP: cpu time 96.6102: real time 96.6680
eigenvalue-minimisations : 9128
total energy-change (2. order) :-0.1159897E+02 (-0.2123809E+02)
number of electron 1526.0004958 magnetization
augmentation part 273.0305743 magnetization
Broyden mixing:
rms(total) = 0.14423E+02 rms(broyden)= 0.14422E+02
rms(prec ) = 0.15703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.2491 1.9172 1.9172 1.3165 1.3165 1.3962 1.3962 1.1045 1.1045 0.8809
0.8809 0.7956 0.7956 0.4898 0.4898 0.6211 0.6211 0.4403 0.4403 0.5319
0.5319 0.0500 0.3936 0.3936 0.0917 0.2170 0.2170 0.3665 0.3665 0.3590
0.2518 0.2518 0.2917 0.2917 0.1948 0.2716 0.2449 0.2449 0.2538 0.2134
0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673688.51274602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7201.01845122
PAW double counting = 274890.61712437 -273286.73079063
entropy T*S EENTRO = -0.03911098
eigenvalues EBANDS = -25698.68852044
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.58642803 eV
energy without entropy = -673.54731705 energy(sigma->0) = -673.57339104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1492: real time 0.1491
SETDIJ: cpu time 0.0499: real time 0.0499
EDDAV: cpu time 101.2625: real time 101.3045
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.5393: real time 0.5461
MIXING: cpu time 0.0463: real time 0.0463
--------------------------------------------
LOOP: cpu time 102.0503: real time 102.0990
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.2815301E+02 (-0.6610523E+01)
number of electron 1526.0004971 magnetization
augmentation part 273.1575584 magnetization
Broyden mixing:
rms(total) = 0.11966E+02 rms(broyden)= 0.11966E+02
rms(prec ) = 0.12889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
2.2411 2.0209 2.0209 1.4241 1.4241 1.3445 1.3445 1.1089 1.1089 0.7929
0.7929 0.7636 0.7636 0.4932 0.4932 0.6568 0.6568 0.4719 0.4719 0.5258
0.5258 0.0491 0.3999 0.3999 0.0887 0.2001 0.2001 0.3841 0.3841 0.2564
0.2564 0.3393 0.3393 0.3386 0.2774 0.2774 0.1946 0.2134 0.2656 0.2552
0.2317 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673329.18711724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7200.04024252
PAW double counting = 278229.68410200 -276619.49745908
entropy T*S EENTRO = 0.02197508
eigenvalues EBANDS = -26035.24432309
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.43341535 eV
energy without entropy = -645.45539044 energy(sigma->0) = -645.44074038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1541: real time 0.1541
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 102.8592: real time 102.9035
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5105: real time 0.5200
MIXING: cpu time 0.0519: real time 0.0519
--------------------------------------------
LOOP: cpu time 103.6300: real time 103.6837
eigenvalue-minimisations : 9896
total energy-change (2. order) : 0.1029364E+02 (-0.9431670E+00)
number of electron 1526.0005116 magnetization
augmentation part 273.2460881 magnetization
Broyden mixing:
rms(total) = 0.10606E+02 rms(broyden)= 0.10606E+02
rms(prec ) = 0.11565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
2.2391 2.0282 2.0282 1.4630 1.4630 1.2923 1.2923 1.0671 1.0671 0.8003
0.8003 0.8077 0.8077 0.4906 0.4906 0.7229 0.7229 0.5030 0.5030 0.5114
0.5114 0.4755 0.4755 0.0504 0.4040 0.4040 0.0912 0.2249 0.2249 0.2504
0.2504 0.3737 0.3492 0.3492 0.1946 0.2866 0.2866 0.2134 0.2688 0.2268
0.2436 0.2436 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673257.90185155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7197.98532859
PAW double counting = 278408.68097526 -276803.46345135
entropy T*S EENTRO = 0.08579895
eigenvalues EBANDS = -26089.27574207
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -635.13977770 eV
energy without entropy = -635.22557665 energy(sigma->0) = -635.16837735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1503: real time 0.1502
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 98.4503: real time 98.5076
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6391: real time 0.6607
MIXING: cpu time 0.0501: real time 0.0501
--------------------------------------------
LOOP: cpu time 99.3431: real time 99.4221
eigenvalue-minimisations : 9272
total energy-change (2. order) : 0.4588864E+01 (-0.3519483E+00)
number of electron 1526.0004756 magnetization
augmentation part 273.4742147 magnetization
Broyden mixing:
rms(total) = 0.93059E+01 rms(broyden)= 0.93059E+01
rms(prec ) = 0.10280E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
2.2424 2.0495 2.0495 1.5997 1.5997 1.2028 1.2028 1.2254 1.2254 0.9513
0.9513 0.7023 0.7023 0.7669 0.7669 0.5022 0.5022 0.5844 0.5844 0.4494
0.4494 0.5253 0.5253 0.0532 0.3878 0.3878 0.0837 0.3870 0.3572 0.3572
0.2115 0.2115 0.2381 0.2381 0.3084 0.3084 0.2601 0.2601 0.1972 0.2116
0.2689 0.2255 0.2546 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673267.95753920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7195.28691165
PAW double counting = 278922.25315674 -277323.91461987
entropy T*S EENTRO = 0.10369940
eigenvalues EBANDS = -26065.07168732
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -630.55091415 eV
energy without entropy = -630.65461355 energy(sigma->0) = -630.58548062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1427: real time 0.1426
SETDIJ: cpu time 0.0486: real time 0.0486
EDDAV: cpu time 96.1989: real time 96.2469
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4919: real time 0.5025
MIXING: cpu time 0.0545: real time 0.0545
--------------------------------------------
LOOP: cpu time 96.9406: real time 96.9991
eigenvalue-minimisations : 9056
total energy-change (2. order) : 0.3552028E+01 (-0.3551582E+00)
number of electron 1526.0005017 magnetization
augmentation part 273.8074356 magnetization
Broyden mixing:
rms(total) = 0.76862E+01 rms(broyden)= 0.76860E+01
rms(prec ) = 0.88502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.3313 2.3313 2.1852 1.8497 1.3388 1.3388 1.4290 1.4290 0.9598 0.9598
0.8070 0.8070 0.4485 0.4485 0.6127 0.6127 0.3381 0.3381 0.4713 0.4713
0.5010 0.5010 0.0820 0.0820 0.3825 0.3825 0.3969 0.1342 0.2177 0.2177
0.3257 0.1951 0.2992 0.2139 0.2637 0.2637 0.2478 0.2478 0.2319 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -673269.92484122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7192.02143707
PAW double counting = 279068.07052172 -277477.22026069
entropy T*S EENTRO = 0.10302833
eigenvalues EBANDS = -26048.79793555
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -626.99888589 eV
energy without entropy = -627.10191421 energy(sigma->0) = -627.03322866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1679: real time 0.1679
SETDIJ: cpu time 0.0621: real time 0.0621
EDDAV: cpu time 97.5512: real time 97.6064
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5087: real time 0.5198
MIXING: cpu time 0.0552: real time 0.0552
--------------------------------------------
LOOP: cpu time 98.3489: real time 98.4152
eigenvalue-minimisations : 9224
total energy-change (2. order) : 0.1754601E+02 (-0.5452702E+01)
number of electron 1526.0006365 magnetization
augmentation part 275.5160058 magnetization
Broyden mixing:
rms(total) = 0.28473E+01 rms(broyden)= 0.28455E+01
rms(prec ) = 0.32007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
2.3324 2.3324 2.2189 1.8477 1.3163 1.3163 1.4646 1.4646 1.0033 1.0033
0.7519 0.7519 0.4642 0.4642 0.3284 0.3284 0.6205 0.6205 0.5621 0.5621
0.4653 0.4653 0.0834 0.0834 0.3912 0.3912 0.3846 0.3846 0.1239 0.2218
0.2218 0.3073 0.3073 0.1949 0.2139 0.2652 0.2652 0.2447 0.2447 0.2399
0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672891.89008528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7182.07340794
PAW double counting = 286157.06563459 -284575.00735637
entropy T*S EENTRO = 0.05061771
eigenvalues EBANDS = -26390.49425696
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.45287391 eV
energy without entropy = -609.50349162 energy(sigma->0) = -609.46974648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1639: real time 0.1638
SETDIJ: cpu time 0.0616: real time 0.0616
EDDAV: cpu time 94.6189: real time 94.6907
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5978: real time 0.6041
MIXING: cpu time 0.0427: real time 0.0427
--------------------------------------------
LOOP: cpu time 95.4881: real time 95.5661
eigenvalue-minimisations : 8768
total energy-change (2. order) : 0.2127929E+01 (-0.1116570E+01)
number of electron 1526.0004077 magnetization
augmentation part 275.5303204 magnetization
Broyden mixing:
rms(total) = 0.27987E+01 rms(broyden)= 0.27985E+01
rms(prec ) = 0.33637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
2.3532 2.3532 2.2026 1.8486 1.2920 1.2920 1.4737 1.4737 1.0907 1.0907
0.8287 0.8287 0.4434 0.4434 0.7151 0.7151 0.5818 0.5818 0.5634 0.3023
0.3023 0.0768 0.0768 0.4455 0.4455 0.4512 0.3904 0.3904 0.1418 0.2004
0.2004 0.3361 0.3361 0.1949 0.2771 0.2771 0.2137 0.2499 0.2499 0.2557
0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672969.11759881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7180.84703843
PAW double counting = 286096.13261434 -284514.36346999
entropy T*S EENTRO = 0.04089462
eigenvalues EBANDS = -26309.61358802
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -607.32494497 eV
energy without entropy = -607.36583959 energy(sigma->0) = -607.33857651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1402: real time 0.1402
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 97.6559: real time 97.7044
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.6645: real time 0.6715
MIXING: cpu time 0.0581: real time 0.0581
--------------------------------------------
LOOP: cpu time 98.5693: real time 98.6247
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.1339627E+01 (-0.5292264E+00)
number of electron 1526.0004952 magnetization
augmentation part 275.4939603 magnetization
Broyden mixing:
rms(total) = 0.27682E+01 rms(broyden)= 0.27679E+01
rms(prec ) = 0.33939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.3752 2.3752 2.1840 1.8156 1.6116 1.2941 1.2941 1.3241 1.3241 1.1530
1.1530 0.8152 0.8152 0.4501 0.4501 0.6207 0.6207 0.5648 0.5648 0.2939
0.2939 0.4707 0.4707 0.0776 0.0776 0.3929 0.3929 0.4458 0.2003 0.2003
0.1459 0.3527 0.3527 0.1960 0.3113 0.2139 0.2752 0.2752 0.2499 0.2499
0.2540 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672944.90722841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7180.39311449
PAW double counting = 285297.95252001 -283716.47037285
entropy T*S EENTRO = -0.03215042
eigenvalues EBANDS = -26331.67036552
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -605.98531824 eV
energy without entropy = -605.95316782 energy(sigma->0) = -605.97460144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1416: real time 0.1415
SETDIJ: cpu time 0.0468: real time 0.0468
EDDAV: cpu time 96.9566: real time 97.0059
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.6921: real time 0.7044
MIXING: cpu time 0.0487: real time 0.0487
--------------------------------------------
LOOP: cpu time 97.8897: real time 97.9510
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.3557398E+01 (-0.3919767E+00)
number of electron 1526.0004719 magnetization
augmentation part 275.7375587 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.26217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
2.3668 2.3668 2.2029 1.8265 1.8265 1.3048 1.3048 1.3451 1.3451 1.1155
1.1155 0.8002 0.8002 0.4786 0.4786 0.3484 0.3484 0.6407 0.6407 0.5595
0.5595 0.5503 0.4690 0.4690 0.0855 0.0855 0.3694 0.3694 0.3865 0.3865
0.1458 0.2202 0.2202 0.3250 0.3250 0.1947 0.2141 0.2760 0.2514 0.2514
0.2630 0.2407 0.2407 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672783.74432210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7179.63813947
PAW double counting = 283837.19480326 -282257.08970045
entropy T*S EENTRO = -0.02521194
eigenvalues EBANDS = -26487.15079298
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -602.42792028 eV
energy without entropy = -602.40270834 energy(sigma->0) = -602.41951630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1414: real time 0.1414
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 76.4113: real time 76.4838
DOS: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 76.6101: real time 76.6826
eigenvalue-minimisations : 9328
total energy-change (2. order) :-0.1204107E+01 (-0.4481112E+00)
number of electron 1526.0004719 magnetization
augmentation part 275.7375587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 478322.27715391
-Hartree energ DENC = -672722.18256379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7179.26608174
PAW double counting = 283042.11260476 -281460.47395092
entropy T*S EENTRO = 0.00475347
eigenvalues EBANDS = -26551.10811698
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -603.63202727 eV
energy without entropy = -603.63678074 energy(sigma->0) = -603.63361176
--------------------------------------------------------------------------------------------------------
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 -73.9928 7 -74.0301 8 -74.1464 9 -74.4050 10 -74.0845
11 -73.7603 12 -73.9754 13 -74.3349 14 -73.3397 15 -73.7097
16 -73.8571 17 -73.9548 18 -73.9992 19 -73.7284 20 -74.1924
21 -74.3391 22 -73.8873 23 -74.2731 24 -73.9995 25 -74.7801
26 -72.7827 27 -73.7216 28 -73.8649 29 -74.1203 30 -73.8627
31 -73.7981 32 -74.1295 33 -74.4909 34 -87.4472 35 -74.0840
36 -74.0016 37 -74.0345 38 -73.4899 39 -73.7300 40 -73.7983
41 -74.1231 42 -73.9935 43 -73.7748 44 -73.9171 45 -74.3000
46 -74.1688 47 -74.0751 48 -73.9820 49 -73.9357 50 -85.9265
51 -73.6390 52 -73.8328 53 -73.9441 54 -73.8719 55 -73.6130
56 -74.2167 57 -74.2560 58 -84.2913 59 -74.1333 60 -74.0269
61 -74.0722 62 -73.3314 63 -73.6541 64 -73.8351 65 -73.9093
66 -73.9654 67 -88.1667 68 -74.1383 69 -74.2651 70 -73.9162
71 -73.7872 72 -73.9690 73 -74.3178 74 -73.7773 75 -73.7043
76 -73.8596 77 -74.0186 78 -74.0511 79 -73.7706 80 -74.1929
81 -74.3147 82 -74.0483 83 -74.2052 84 -73.9742 85 -74.5037
86 -73.4616 87 -73.6187 88 -73.8296 89 -73.8132 90 -74.0420
91 -73.9819 92 -74.2694 93 -74.2619 94 -74.1574 95 -74.0919
96 -74.0059 97 -73.5798 98 -73.9517 99 -73.6439 100 -73.8949
101 -74.0385 102 -73.9749 103 -73.5789 104 -74.3282 105 -74.3628
106 -74.0622 107 -74.1626 108 -74.0249 109-102.9407
E-fermi : 7.5946 XC(G=0): -9.6550 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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 0.4290: real time 0.4418
FORLOC: cpu time 0.1698: real time 0.1697
FORNL : cpu time 7.1414: real time 7.1455
STRESS: cpu time 18.6161: real time 18.6153
FORCOR: cpu time 0.3861: real time 0.3860
FORHAR: cpu time 0.2352: real time 0.2351
MIXING: cpu time 0.0790: real time 0.0790
OFIELD: cpu time 0.0001: real time 0.0001
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Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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in kB 259.0656450 248.2333264 1105.5710832 -24.7095517 137.5767449 -154.5750393
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.176E+02 0.167E+02 -.572E+04 0.250E-11 0.171E-11 -.273E-10 -.663E+01 0.546E+01 -.216E+02 0.231E+02 -.210E+02 0.571E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77406 0.79193 5.77074 -0.174723 -0.159645 0.654290
2.52940 2.27250 23.28105 -0.530039 -0.013597 -0.173012
0.77406 0.79193 15.16750 0.004884 0.010517 0.126257
2.34017 2.35804 13.60139 -0.009458 -0.038764 -0.030635
0.77406 0.79193 12.03528 0.019169 -0.045569 0.218106
2.34017 2.35804 16.73361 0.061156 0.010512 0.531371
0.77823 0.78527 21.36243 -9.771334 9.942622 5.610765
2.34017 2.35804 7.33694 -0.231407 -0.097670 -1.620981
0.77406 0.79193 8.90306 -0.074906 -0.064840 -0.308777
2.34017 2.35804 19.86582 0.193282 1.397644 -0.027888
0.77406 0.79193 18.29971 -1.098852 1.127777 -0.792470
2.34017 2.35804 10.46917 0.050245 -0.051583 -0.524641
0.77406 3.92415 5.77074 -0.281598 0.091031 0.606016
1.75764 4.88854 23.27689 5.514145 4.196955 10.299414
0.77406 3.92415 15.16750 0.084741 -0.021590 0.414732
2.34017 5.49026 13.60139 -0.109447 -0.013717 -0.197625
0.77406 3.92415 12.03528 0.014449 0.058355 0.314503
2.34017 5.49026 16.73361 0.008304 -0.125375 0.650418
1.04589 4.21825 21.62814 -6.147098 -6.447148 -8.680950
2.34017 5.49026 7.33694 -0.300200 0.095465 -1.667126
0.77406 3.92415 8.90306 -0.051677 0.083791 -0.243786
2.34017 5.49026 19.86582 -0.621004 1.740185 -1.607401
0.77406 3.92415 18.29971 0.034574 0.066064 0.554723
2.34017 5.49026 10.46917 -0.074388 0.108541 -0.538024
0.77406 7.05637 5.77074 0.167046 0.043925 0.245684
8.72347 2.24477 26.33623 47.474299 -43.033815 146.529071
0.77406 7.05637 15.16750 -0.060938 -0.046396 0.256450
2.34017 8.62248 13.60139 -0.056191 0.057763 -0.077871
0.77406 7.05637 12.03528 -0.000282 -0.006748 0.264333
2.34017 8.62248 16.73361 -0.020487 0.028770 0.384132
0.53471 7.12362 21.48295 -1.645466 -2.397533 1.034364
2.34017 8.62248 7.33694 -0.283921 -0.007080 -1.810815
0.77406 7.05637 8.90306 -0.016559 -0.011096 -0.213090
2.34017 8.62248 19.86582 307.557014 -276.052385 -1143.123266
0.77406 7.05637 18.29971 -1.167492 -0.768974 -0.322688
2.34017 8.62248 10.46917 0.005048 -0.084794 -0.542417
3.90628 0.79193 5.77074 0.049853 -0.137503 0.693657
4.94294 2.11025 23.25264 0.277826 2.527750 0.701532
3.90628 0.79193 15.16750 0.016185 0.064383 0.265830
5.47239 2.35804 13.60139 -0.026178 -0.083673 -0.071650
3.90628 0.79193 12.03528 0.044302 -0.012135 0.273618
5.47239 2.35804 16.73361 0.078570 -0.021951 0.858245
3.83584 1.04284 21.47779 2.296696 1.374010 0.836320
5.47239 2.35804 7.33694 0.277843 -0.100692 -1.635258
3.90628 0.79193 8.90306 0.028612 -0.048126 -0.068182
5.47239 2.35804 19.86582 -0.228845 0.516490 0.795620
3.90628 0.79193 18.29971 0.708930 1.137565 -0.289231
5.47239 2.35804 10.46917 0.029967 -0.098493 -0.500759
3.90628 3.92415 5.77074 0.133730 0.082422 1.002754
5.44768 5.51102 20.90481 -16.744203 12.841514 949.092734
3.90628 3.92415 15.16750 -0.146357 -0.126394 0.369231
5.47239 5.49026 13.60139 0.009147 0.022793 -0.097198
3.90628 3.92415 12.03528 0.085872 -0.000139 0.317316
5.47239 5.49026 16.73361 0.013965 0.010530 0.583760
3.96749 4.55817 21.38529 -21.394689 -16.630678 12.596773
5.47239 5.49026 7.33694 -0.007669 -0.238424 -1.238326
3.90628 3.92415 8.90306 0.035153 0.028952 0.005106
5.47239 5.49026 19.86582 25.261098 -21.770999 -968.870083
3.90628 3.92415 18.29971 -0.605815 -0.955072 -0.202172
5.47239 5.49026 10.46917 0.007515 0.018662 -0.532675
3.90628 7.05637 5.77074 -0.301447 0.008157 0.544010
6.09055 9.21139 23.28305 -3.986117 -5.394983 10.086508
3.90628 7.05637 15.16750 0.061253 -0.075891 0.290534
5.47239 8.62248 13.60139 0.042317 0.114255 -0.245328
3.90628 7.05637 12.03528 0.044855 -0.029205 0.240340
5.47239 8.62248 16.73361 0.108748 -0.028696 0.652652
2.09232 8.84493 20.79281 -295.570043 264.365469 1138.947219
5.47239 8.62248 7.33694 -0.068320 0.299468 -1.351341
3.90628 7.05637 8.90306 0.012126 -0.045130 -0.018810
5.47239 8.62248 19.86582 -1.740689 0.611637 -1.535285
3.90628 7.05637 18.29971 -0.200539 0.193885 -1.175564
5.47239 8.62248 10.46917 -0.036008 0.040087 -0.455448
7.03850 0.79193 5.77074 0.169280 0.316194 0.524243
8.81265 2.14752 23.03769 4.086248 -3.964697 -11.416772
7.03850 0.79193 15.16750 0.040939 -0.085218 0.382757
8.60461 2.35804 13.60139 0.051491 -0.081299 0.072215
7.03850 0.79193 12.03528 -0.053180 -0.019870 0.294503
8.60461 2.35804 16.73361 -0.070987 0.088671 0.767233
6.75007 0.52486 21.62196 6.261807 5.967376 -8.476424
8.60461 2.35804 7.33694 0.050324 -0.084968 -1.899493
7.03850 0.79193 8.90306 0.037574 -0.025461 -0.193033
8.60461 2.35804 19.86582 -0.110368 0.158415 1.310960
7.03850 0.79193 18.29971 -0.064235 -0.023543 0.553103
8.60461 2.35804 10.46917 -0.016934 -0.030893 -0.635844
7.03850 3.92415 5.77074 0.130657 -0.250841 0.164326
8.85005 6.02079 23.25254 -2.524430 -0.127135 0.679237
7.03850 3.92415 15.16750 0.076784 -0.054999 0.204176
8.60461 5.49026 13.60139 0.057510 0.047464 -0.058050
7.03850 3.92415 12.03528 -0.054843 0.017824 0.135070
8.60461 5.49026 16.73361 0.027189 -0.089988 0.877039
7.40188 3.55922 22.23895 -1.426465 1.388915 -2.249076
8.60461 5.49026 7.33694 0.350952 -0.232429 -1.524385
7.03850 3.92415 8.90306 0.024144 0.019436 -0.144849
8.60461 5.49026 19.86582 -0.471158 0.256153 0.786951
7.03850 3.92415 18.29971 1.007333 -0.978300 -0.510793
8.60461 5.49026 10.46917 0.098747 0.037518 -0.580116
7.03850 7.05637 5.77074 0.158343 -0.027637 1.156790
8.68336 8.43681 23.29092 0.099668 0.503661 -0.150145
7.03850 7.05637 15.16750 0.133401 0.114578 0.359893
8.60461 8.62248 13.60139 0.004408 0.005782 -0.074584
7.03850 7.05637 12.03528 -0.005067 -0.045741 0.336646
8.60461 8.62248 16.73361 -0.009996 -0.077369 0.534026
6.40561 6.98939 21.38087 16.804428 21.644675 12.691979
8.60461 8.62248 7.33694 0.319248 0.225672 -1.584193
7.03850 7.05637 8.90306 0.064808 -0.004009 0.020740
8.60461 8.62248 19.86582 -1.420242 -0.244478 -0.006436
7.03850 7.05637 18.29971 0.949138 0.565791 -0.199119
8.60461 8.62248 10.46917 0.054274 -0.080145 -0.594722
8.31399 2.61582 25.05342 -51.859326 47.139450 -138.611468
-----------------------------------------------------------------------------------
total drift: -1.118912 1.196869 -24.876916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -603.6320272693 eV
energy without entropy= -603.6367807391 energy(sigma->0) = -603.63361176
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2731: real time 0.2730
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7694.2313: real time 7698.5144
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 2.153 5.901 4.005 12.060
2 2.146 5.873 3.492 11.511
3 2.172 5.985 3.170 11.328
4 2.173 5.989 3.290 11.452
5 2.171 5.990 3.172 11.333
6 2.172 5.988 3.332 11.493
7 2.189 5.991 3.838 12.018
8 2.175 5.994 3.385 11.555
9 2.175 5.998 3.503 11.676
10 2.170 5.968 3.388 11.525
11 2.167 5.982 3.292 11.441
12 2.171 5.991 3.298 11.460
13 2.153 5.898 3.992 12.043
14 2.170 5.886 3.730 11.786
15 2.170 5.986 3.167 11.323
16 2.173 5.988 3.275 11.437
17 2.172 5.990 3.246 11.409
18 2.172 5.984 3.308 11.465
19 2.169 5.986 3.750 11.905
20 2.175 5.993 3.386 11.555
21 2.174 5.997 3.479 11.650
22 2.176 5.958 3.452 11.586
23 2.176 5.987 3.430 11.593
24 2.171 5.992 3.298 11.462
25 2.156 5.900 4.319 12.375
26 2.187 5.975 3.022 11.184
27 2.171 5.985 3.175 11.332
28 2.173 5.989 3.276 11.438
29 2.174 5.993 3.323 11.491
30 2.174 5.983 3.267 11.424
31 2.187 5.948 3.566 11.701
32 2.175 5.993 3.353 11.521
33 2.175 5.998 3.549 11.722
34 2.463 6.322 5.959 14.744
35 2.170 5.979 3.419 11.568
36 2.171 5.994 3.300 11.465
37 2.152 5.896 3.820 11.868
38 2.171 5.872 3.407 11.450
39 2.171 5.985 3.182 11.338
40 2.173 5.987 3.256 11.416
41 2.174 5.994 3.332 11.500
42 2.171 5.988 3.328 11.487
43 2.187 5.949 3.561 11.697
44 2.174 5.992 3.307 11.474
45 2.174 5.997 3.466 11.637
46 2.153 5.953 3.342 11.448
47 2.170 5.979 3.411 11.560
48 2.171 5.993 3.305 11.468
49 2.146 5.890 3.521 11.558
50 2.483 6.454 6.451 15.388
51 2.171 5.984 3.128 11.283
52 2.172 5.987 3.273 11.431
53 2.172 5.990 3.235 11.397
54 2.174 5.986 3.273 11.433
55 2.153 5.971 3.735 11.859
56 2.176 5.993 3.432 11.601
57 2.174 5.997 3.436 11.607
58 2.478 6.425 5.797 14.700
59 2.168 5.985 3.380 11.534
60 2.171 5.992 3.329 11.492
61 2.150 5.891 3.804 11.845
62 2.170 5.886 3.707 11.763
63 2.170 5.982 3.131 11.283
64 2.173 5.988 3.261 11.422
65 2.171 5.989 3.226 11.386
66 2.172 5.984 3.290 11.445
67 2.485 6.308 6.260 15.053
68 2.175 5.992 3.398 11.565
69 2.173 5.996 3.439 11.609
70 2.176 5.957 3.460 11.594
71 2.162 5.955 3.342 11.459
72 2.171 5.992 3.291 11.454
73 2.155 5.900 4.048 12.103
74 2.175 5.961 3.784 11.920
75 2.170 5.985 3.165 11.321
76 2.173 5.989 3.285 11.447
77 2.173 5.992 3.283 11.448
78 2.171 5.989 3.358 11.518
79 2.170 5.985 3.759 11.914
80 2.177 5.997 3.412 11.585
81 2.174 5.997 3.475 11.646
82 2.152 5.950 3.208 11.310
83 2.175 5.985 3.393 11.554
84 2.171 5.992 3.309 11.472
85 2.157 5.901 4.201 12.258
86 2.172 5.873 3.366 11.411
87 2.170 5.983 3.096 11.248
88 2.173 5.988 3.272 11.433
89 2.171 5.989 3.169 11.329
90 2.172 5.989 3.350 11.511
91 2.142 5.877 3.573 11.592
92 2.176 5.994 3.423 11.593
93 2.173 5.995 3.446 11.614
94 2.152 5.953 3.333 11.439
95 2.171 5.968 3.379 11.518
96 2.171 5.993 3.300 11.464
97 2.138 5.885 3.148 11.172
98 2.149 5.876 3.651 11.676
99 2.170 5.984 3.128 11.283
100 2.174 5.989 3.290 11.453
101 2.173 5.992 3.283 11.448
102 2.172 5.988 3.323 11.483
103 2.152 5.970 3.708 11.830
104 2.177 5.997 3.474 11.648
105 2.176 6.000 3.472 11.647
106 2.169 5.967 3.373 11.509
107 2.169 5.985 3.395 11.550
108 2.171 5.993 3.307 11.472
109 1.253 2.116 10.494 13.863
--------------------------------------------------
tot 236.77 648.48 389.96 1275.21
total amount of memory used by VASP MPI-rank0 435991. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22838. 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): 7888.653
User time (sec): 6703.191
System time (sec): 1185.463
Elapsed time (sec): 7909.560
Maximum memory used (kb): 933664.
Average memory used (kb): 0.
Minor page faults: 1157939
Major page faults: 0
Voluntary context switches: 100817