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 0.181 0.182 0.824- 74 1.69 98 2.60 7 2.75
3 0.082 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.249 0.251 0.472- 5 2.71 17 2.71 41 2.71 53 2.71 39 2.71 15 2.71 51 2.71 3 2.71
5 0.082 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.249 0.251 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 47 2.71 23 2.71 59 2.71
7 0.202 0.964 0.760- 67 1.19 34 2.11 31 2.19 43 2.20 98 2.74 2 2.75
8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 37 2.71 13 2.71 49 2.71 1 2.71
9 0.082 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.249 0.251 0.690- 67 2.67 23 2.71 47 2.71 59 2.71 11 2.71 19 2.99
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
67 2.73
12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 41 2.71 17 2.71 53 2.71 5 2.71
13 0.082 0.418 0.200- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.220 0.552 0.791- 19 1.69 31 2.16 86 2.50 22 2.93 26 2.96 103 3.10
15 0.082 0.418 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.249 0.584 0.472- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.082 0.418 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.113 0.460 0.755- 14 1.69 86 2.08 22 2.54 31 2.65 94 2.87 10 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 61 2.71 25 2.71
21 0.082 0.418 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.249 0.584 0.690- 50 2.37 19 2.54 31 2.65 23 2.71 59 2.71 35 2.71 71 2.71 103 2.84
14 2.93 55 3.09
23 0.082 0.418 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.385 0.783 0.835- 91 2.59 14 2.96 62 2.96
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.249 0.918 0.472- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.082 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.918 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.138 0.740 0.757- 14 2.16 7 2.19 86 2.54 67 2.63 19 2.65 22 2.65 34 2.76
32 0.249 0.918 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.249 0.918 0.690- 67 1.43 7 2.11 47 2.71 11 2.71 35 2.71 71 2.71 31 2.76 43 2.77
50 2.93
35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.598 0.213 0.791- 79 2.10 62 2.49 43 2.55 46 2.93
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.582 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.426 0.029 0.758- 62 2.15 7 2.20 38 2.55 70 2.65 79 2.65 67 2.67 34 2.77
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.582 0.251 0.690- 47 2.71 59 2.71 83 2.71 95 2.71 79 2.87 38 2.93
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.582 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.465 0.700 0.671- 71 1.22 58 1.65 103 2.14 55 2.15 22 2.37 70 2.38 59 2.89 107 2.90
34 2.93 54 3.02
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
50 3.02
55 0.524 0.666 0.742- 103 0.33 91 1.71 58 1.78 50 2.15 70 2.86 22 3.09 62 3.12
56 0.582 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.418 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.582 0.584 0.690- 50 1.65 103 1.76 55 1.78 59 2.71 95 2.71 71 2.71 107 2.71 91 3.10
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
50 2.89
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 0.615 0.949 0.791- 79 1.68 43 2.15 38 2.49 70 2.92 26 2.96 55 3.12
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.582 0.918 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.582 0.918 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.166 0.997 0.722- 7 1.19 34 1.43 106 2.63 31 2.63 43 2.67 10 2.67 11 2.73
68 0.582 0.918 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.582 0.918 0.690- 50 2.38 79 2.54 43 2.65 47 2.71 71 2.71 83 2.71 107 2.71 55 2.86
62 2.92 103 3.10
71 0.416 0.751 0.636- 50 1.22 58 2.71 70 2.71 34 2.71 22 2.71 66 2.71 54 2.71 18 2.71
30 2.71
72 0.582 0.918 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.749 0.084 0.200- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.003 0.163 0.830- 98 1.68 2 1.69
75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.708 0.054 0.754- 62 1.68 38 2.10 70 2.54 43 2.65 46 2.87 106 2.98
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 11 2.71 23 2.71 83 2.71 95 2.71
83 0.749 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.954 0.569 0.791- 19 2.08 14 2.50 31 2.54 94 2.92
87 0.749 0.418 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.418 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.560 0.606 0.797- 55 1.71 103 1.71 26 2.59 58 3.10
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 0.418 0.309- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 23 2.71 35 2.71 95 2.71 107 2.71 19 2.87 86 2.92
95 0.749 0.418 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.200- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.986 0.986 0.824- 74 1.68 2 2.60 7 2.74
99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 88 2.71 64 2.71 100 2.71 52 2.71
100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.749 0.751 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 96 2.71 72 2.71 108 2.71
102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.500 0.640 0.742- 55 0.33 91 1.71 58 1.76 50 2.14 22 2.84 70 3.10 14 3.10
104 0.916 0.918 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 92 2.71 68 2.71 104 2.71 56 2.71
106 0.916 0.918 0.690- 67 2.63 11 2.71 35 2.71 83 2.71 107 2.71 79 2.98
107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 90 2.71 66 2.71 102 2.71 54 2.71
50 2.90
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 0.379 0.784 0.039-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082472080 0.084183080 0.200461940
0.181300050 0.182252930 0.823564210
0.082472080 0.084183080 0.526814190
0.249138750 0.250849750 0.472422770
0.082472080 0.084183080 0.418031360
0.249138750 0.250849750 0.581205600
0.202039330 0.964325390 0.760147370
0.249138750 0.250849750 0.254856480
0.082472080 0.084183080 0.309248530
0.249138750 0.250849750 0.689988430
0.082472080 0.084183080 0.635597020
0.249138750 0.250849750 0.363639940
0.082472080 0.417516420 0.200461940
0.220272440 0.552178450 0.790844730
0.082472080 0.417516420 0.526814190
0.249138750 0.584183080 0.472422770
0.082472080 0.417516420 0.418031360
0.249138750 0.584183080 0.581205600
0.112554310 0.459863330 0.754572750
0.249138750 0.584183080 0.254856480
0.082472080 0.417516420 0.309248530
0.249138750 0.584183080 0.689988430
0.082472080 0.417516420 0.635597020
0.249138750 0.584183080 0.363639940
0.082472080 0.750849750 0.200461940
0.384909170 0.782869500 0.835435530
0.082472080 0.750849750 0.526814190
0.249138750 0.917516420 0.472422770
0.082472080 0.750849750 0.418031360
0.249138750 0.917516420 0.581205600
0.137531010 0.740250240 0.757384110
0.249138750 0.917516420 0.254856480
0.082472080 0.750849750 0.309248530
0.249138750 0.917516420 0.689988430
0.082472080 0.750849750 0.635597020
0.249138750 0.917516420 0.363639940
0.415805420 0.084183080 0.200461940
0.598241380 0.212835490 0.790845480
0.415805420 0.084183080 0.526814190
0.582472080 0.250849750 0.472422770
0.415805420 0.084183080 0.418031360
0.582472080 0.250849750 0.581205600
0.426252440 0.029470160 0.757541730
0.582472080 0.250849750 0.254856480
0.415805420 0.084183080 0.309248530
0.582472080 0.250849750 0.689988430
0.415805420 0.084183080 0.635597020
0.582472080 0.250849750 0.363639940
0.415805420 0.417516420 0.200461940
0.464997570 0.700498510 0.671097830
0.415805420 0.417516420 0.526814190
0.582472080 0.584183080 0.472422770
0.415805420 0.417516420 0.418031360
0.582472080 0.584183080 0.581205600
0.524261730 0.665865420 0.742228170
0.582472080 0.584183080 0.254856480
0.415805420 0.417516420 0.309248530
0.582472080 0.584183080 0.689988430
0.415805420 0.417516420 0.635597020
0.582472080 0.584183080 0.363639940
0.415805420 0.750849750 0.200461940
0.614896220 0.948698620 0.790501040
0.415805420 0.750849750 0.526814190
0.582472080 0.917516420 0.472422770
0.415805420 0.750849750 0.418031360
0.582472080 0.917516420 0.581205600
0.165532770 0.997263320 0.722091110
0.582472080 0.917516420 0.254856480
0.415805420 0.750849750 0.309248530
0.582472080 0.917516420 0.689988430
0.415805420 0.750849750 0.635597020
0.582472080 0.917516420 0.363639940
0.749138750 0.084183080 0.200461940
0.003245840 0.163418420 0.830010230
0.749138750 0.084183080 0.526814190
0.915805420 0.250849750 0.472422770
0.749138750 0.084183080 0.418031360
0.915805420 0.250849750 0.581205600
0.707530010 0.053879890 0.754362370
0.915805420 0.250849750 0.254856480
0.749138750 0.084183080 0.309248530
0.915805420 0.250849750 0.689988430
0.749138750 0.084183080 0.635597020
0.915805420 0.250849750 0.363639940
0.749138750 0.417516420 0.200461940
0.954436740 0.568883810 0.790540580
0.749138750 0.417516420 0.526814190
0.915805420 0.584183080 0.472422770
0.749138750 0.417516420 0.418031360
0.915805420 0.584183080 0.581205600
0.560438300 0.606372670 0.797029660
0.915805420 0.584183080 0.254856480
0.749138750 0.417516420 0.309248530
0.915805420 0.584183080 0.689988430
0.749138750 0.417516420 0.635597020
0.915805420 0.584183080 0.363639940
0.749138750 0.750849750 0.200461940
0.986479400 0.986067660 0.823777530
0.749138750 0.750849750 0.526814190
0.915805420 0.917516420 0.472422770
0.749138750 0.750849750 0.418031360
0.915805420 0.917516420 0.581205600
0.500455210 0.640471930 0.741894930
0.915805420 0.917516420 0.254856480
0.749138750 0.750849750 0.309248530
0.915805420 0.917516420 0.689988430
0.749138750 0.750849750 0.635597020
0.915805420 0.917516420 0.363639940
0.379336100 0.784056850 0.039075130
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.202E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 153
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08247208 0.08418308 0.20046194
0.18130005 0.18225293 0.82356421
0.08247208 0.08418308 0.52681419
0.24913875 0.25084975 0.47242277
0.08247208 0.08418308 0.41803136
0.24913875 0.25084975 0.58120560
0.20203933 0.96432539 0.76014737
0.24913875 0.25084975 0.25485648
0.08247208 0.08418308 0.30924853
0.24913875 0.25084975 0.68998843
0.08247208 0.08418308 0.63559702
0.24913875 0.25084975 0.36363994
0.08247208 0.41751642 0.20046194
0.22027244 0.55217845 0.79084473
0.08247208 0.41751642 0.52681419
0.24913875 0.58418308 0.47242277
0.08247208 0.41751642 0.41803136
0.24913875 0.58418308 0.58120560
0.11255431 0.45986333 0.75457275
0.24913875 0.58418308 0.25485648
0.08247208 0.41751642 0.30924853
0.24913875 0.58418308 0.68998843
0.08247208 0.41751642 0.63559702
0.24913875 0.58418308 0.36363994
0.08247208 0.75084975 0.20046194
0.38490917 0.78286950 0.83543553
0.08247208 0.75084975 0.52681419
0.24913875 0.91751642 0.47242277
0.08247208 0.75084975 0.41803136
0.24913875 0.91751642 0.58120560
0.13753101 0.74025024 0.75738411
0.24913875 0.91751642 0.25485648
0.08247208 0.75084975 0.30924853
0.24913875 0.91751642 0.68998843
0.08247208 0.75084975 0.63559702
0.24913875 0.91751642 0.36363994
0.41580542 0.08418308 0.20046194
0.59824138 0.21283549 0.79084548
0.41580542 0.08418308 0.52681419
0.58247208 0.25084975 0.47242277
0.41580542 0.08418308 0.41803136
0.58247208 0.25084975 0.58120560
0.42625244 0.02947016 0.75754173
0.58247208 0.25084975 0.25485648
0.41580542 0.08418308 0.30924853
0.58247208 0.25084975 0.68998843
0.41580542 0.08418308 0.63559702
0.58247208 0.25084975 0.36363994
0.41580542 0.41751642 0.20046194
0.46499757 0.70049851 0.67109783
0.41580542 0.41751642 0.52681419
0.58247208 0.58418308 0.47242277
0.41580542 0.41751642 0.41803136
0.58247208 0.58418308 0.58120560
0.52426173 0.66586542 0.74222817
0.58247208 0.58418308 0.25485648
0.41580542 0.41751642 0.30924853
0.58247208 0.58418308 0.68998843
0.41580542 0.41751642 0.63559702
0.58247208 0.58418308 0.36363994
0.41580542 0.75084975 0.20046194
0.61489622 0.94869862 0.79050104
0.41580542 0.75084975 0.52681419
0.58247208 0.91751642 0.47242277
0.41580542 0.75084975 0.41803136
0.58247208 0.91751642 0.58120560
0.16553277 0.99726332 0.72209111
0.58247208 0.91751642 0.25485648
0.41580542 0.75084975 0.30924853
0.58247208 0.91751642 0.68998843
0.41580542 0.75084975 0.63559702
0.58247208 0.91751642 0.36363994
0.74913875 0.08418308 0.20046194
0.00324584 0.16341842 0.83001023
0.74913875 0.08418308 0.52681419
0.91580542 0.25084975 0.47242277
0.74913875 0.08418308 0.41803136
0.91580542 0.25084975 0.58120560
0.70753001 0.05387989 0.75436237
0.91580542 0.25084975 0.25485648
0.74913875 0.08418308 0.30924853
0.91580542 0.25084975 0.68998843
0.74913875 0.08418308 0.63559702
0.91580542 0.25084975 0.36363994
0.74913875 0.41751642 0.20046194
0.95443674 0.56888381 0.79054058
0.74913875 0.41751642 0.52681419
0.91580542 0.58418308 0.47242277
0.74913875 0.41751642 0.41803136
0.91580542 0.58418308 0.58120560
0.56043830 0.60637267 0.79702966
0.91580542 0.58418308 0.25485648
0.74913875 0.41751642 0.30924853
0.91580542 0.58418308 0.68998843
0.74913875 0.41751642 0.63559702
0.91580542 0.58418308 0.36363994
0.74913875 0.75084975 0.20046194
0.98647940 0.98606766 0.82377753
0.74913875 0.75084975 0.52681419
0.91580542 0.91751642 0.47242277
0.74913875 0.75084975 0.41803136
0.91580542 0.91751642 0.58120560
0.50045521 0.64047193 0.74189493
0.91580542 0.91751642 0.25485648
0.74913875 0.75084975 0.30924853
0.91580542 0.91751642 0.68998843
0.74913875 0.75084975 0.63559702
0.91580542 0.91751642 0.36363994
0.37933610 0.78405685 0.03907513
position of ions in cartesian coordinates (Angst):
0.77496210 0.79103978 5.77196078
1.70361493 1.71256882 23.71313137
0.77496210 0.79103978 15.16871902
2.34107213 2.35714981 13.60261054
0.77496210 0.79103978 12.03650236
2.34107213 2.35714981 16.73482720
1.89849489 9.06143782 21.88715127
2.34107213 2.35714981 7.33815909
0.77496210 0.79103978 8.90428570
2.34107213 2.35714981 19.86704386
0.77496210 0.79103978 18.30093568
2.34107213 2.35714981 10.47039388
0.77496210 3.92325984 5.77196078
2.06982523 5.18863315 22.77102956
0.77496210 3.92325984 15.16871902
2.34107213 5.48936978 13.60261054
0.77496210 3.92325984 12.03650236
2.34107213 5.48936978 16.73482720
1.05763458 4.32117936 21.72663956
2.34107213 5.48936978 7.33815909
0.77496210 3.92325984 8.90428570
2.34107213 5.48936978 19.86704386
0.77496210 3.92325984 18.30093568
2.34107213 5.48936978 10.47039388
0.77496210 7.05547981 5.77196078
3.61686060 7.35635852 24.05494585
0.77496210 7.05547981 15.16871902
2.34107213 8.62158984 13.60261054
0.77496210 7.05547981 12.03650236
2.34107213 8.62158984 16.73482720
1.29233214 6.95587982 21.80758789
2.34107213 8.62158984 7.33815909
0.77496210 7.05547981 8.90428570
2.34107213 8.62158984 19.86704386
0.77496210 7.05547981 18.30093568
2.34107213 8.62158984 10.47039388
3.90718216 0.79103978 5.77196078
5.62147085 1.99994274 22.77105116
3.90718216 0.79103978 15.16871902
5.47329210 2.35714981 13.60261054
3.90718216 0.79103978 12.03650236
5.47329210 2.35714981 16.73482720
4.00534925 0.27692107 21.81212629
5.47329210 2.35714981 7.33815909
3.90718216 0.79103978 8.90428570
5.47329210 2.35714981 19.86704386
3.90718216 0.79103978 18.30093568
5.47329210 2.35714981 10.47039388
3.90718216 3.92325984 5.77196078
4.36942407 6.58234633 19.32312115
3.90718216 3.92325984 15.16871902
5.47329210 5.48936978 13.60261054
3.90718216 3.92325984 12.03650236
5.47329210 5.48936978 16.73482720
4.92630923 6.25691096 21.37119837
5.47329210 5.48936978 7.33815909
3.90718216 3.92325984 8.90428570
5.47329210 5.48936978 19.86704386
3.90718216 3.92325984 18.30093568
5.47329210 5.48936978 10.47039388
3.90718216 7.05547981 5.77196078
5.77797071 8.91459837 22.76113360
3.90718216 7.05547981 15.16871902
5.47329210 8.62158984 13.60261054
3.90718216 7.05547981 12.03650236
5.47329210 8.62158984 16.73482720
1.55545516 9.37094435 20.79138596
5.47329210 8.62158984 7.33815909
3.90718216 7.05547981 8.90428570
5.47329210 8.62158984 19.86704386
3.90718216 7.05547981 18.30093568
5.47329210 8.62158984 10.47039388
7.03940213 0.79103978 5.77196078
0.03050005 1.53558733 23.89873356
7.03940213 0.79103978 15.16871902
8.60551216 2.35714981 13.60261054
7.03940213 0.79103978 12.03650236
8.60551216 2.35714981 16.73482720
6.64841894 0.50629101 21.72058203
8.60551216 2.35714981 7.33815909
7.03940213 0.79103978 8.90428570
8.60551216 2.35714981 19.86704386
7.03940213 0.79103978 18.30093568
8.60551216 2.35714981 10.47039388
7.03940213 3.92325984 5.77196078
8.96851754 5.34560774 22.76227208
7.03940213 3.92325984 15.16871902
8.60551216 5.48936978 13.60261054
7.03940213 3.92325984 12.03650236
8.60551216 5.48936978 16.73482720
5.26624816 5.69787781 22.94911411
8.60551216 5.48936978 7.33815909
7.03940213 3.92325984 8.90428570
8.60551216 5.48936978 19.86704386
7.03940213 3.92325984 18.30093568
8.60551216 5.48936978 10.47039388
7.03940213 7.05547981 5.77196078
9.26961152 9.26574254 23.71927355
7.03940213 7.05547981 15.16871902
8.60551216 8.62158984 13.60261054
7.03940213 7.05547981 12.03650236
8.60551216 8.62158984 16.73482720
4.70260745 6.01829697 21.36160329
8.60551216 8.62158984 7.33815909
7.03940213 7.05547981 8.90428570
8.60551216 8.62158984 19.86704386
7.03940213 7.05547981 18.30093568
8.60551216 8.62158984 10.47039388
3.56449236 7.36751564 1.12510194
--------------------------------------------------------------------------------------------------------
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 435992. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22839. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1202
Maximum index for augmentation-charges 624 (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 0.0430: real time 0.0429
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4199: real time 0.4198
SETDIJ: cpu time 0.0653: real time 0.0653
EDDAV: cpu time 125.6357: real time 125.9015
DOS: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 126.1259: real time 126.3916
eigenvalue-minimisations : 9104
total energy-change (2. order) : 0.1856797E+05 (-0.7213610E+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 = 487267.62726596
-Hartree energ DENC = -675488.88059200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.12697934
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01773953
eigenvalues EBANDS = -14075.43150814
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18567.96510930 eV
energy without entropy = 18567.98284882 energy(sigma->0) = 18567.97102247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 117.3842: real time 117.4493
DOS: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 117.3880: real time 117.4532
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.1379131E+05 (-0.1327850E+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 = 487267.62726596
-Hartree energ DENC = -675488.88059200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.12697934
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02331769
eigenvalues EBANDS = -27866.73611456
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4776.65492472 eV
energy without entropy = 4776.67824240 energy(sigma->0) = 4776.66269728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 148.5934: real time 148.6649
DOS: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 148.5997: real time 148.6712
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.7349824E+03 (-0.6970759E+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 = 487267.62726596
-Hartree energ DENC = -675488.88059200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.12697934
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.10130643
eigenvalues EBANDS = -28601.64057012
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4041.67248041 eV
energy without entropy = 4041.77378684 energy(sigma->0) = 4041.70624922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 140.7186: real time 140.7672
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 140.7228: real time 140.7714
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.3501312E+02 (-0.3354670E+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 = 487267.62726596
-Hartree energ DENC = -675488.88059200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.12697934
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.10591935
eigenvalues EBANDS = -28636.64907531
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4006.65936230 eV
energy without entropy = 4006.76528165 energy(sigma->0) = 4006.69466875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 153.0022: real time 153.0826
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6847: real time 0.6928
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 153.7006: real time 153.7891
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.2175262E+01 (-0.2130729E+01)
number of electron 1526.0004320 magnetization
augmentation part 270.0469894 magnetization
Broyden mixing:
rms(total) = 0.13428E+03 rms(broyden)= 0.13427E+03
rms(prec ) = 0.13438E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675488.88059200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.12697934
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.09984627
eigenvalues EBANDS = -28638.83041078
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4004.48409991 eV
energy without entropy = 4004.58394619 energy(sigma->0) = 4004.51738200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1981: real time 0.1980
SETDIJ: cpu time 0.0818: real time 0.0818
EDDAV: cpu time 155.6878: real time 155.7388
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7722: real time 0.7789
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 156.7547: real time 156.8122
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.1913743E+04 (-0.1074599E+04)
number of electron 1526.0007581 magnetization
augmentation part 284.2140633 magnetization
Broyden mixing:
rms(total) = 0.32829E+02 rms(broyden)= 0.32824E+02
rms(prec ) = 0.56669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -679265.93726112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7258.51338846
PAW double counting = 294079.76496507 -292297.34046068
entropy T*S EENTRO = 0.01153087
eigenvalues EBANDS = -26538.37035850
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.74108060 eV
energy without entropy = 2090.72954973 energy(sigma->0) = 2090.73723698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1978: real time 0.1978
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 157.2705: real time 157.3188
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.5659: real time 0.5722
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 158.1323: real time 158.1868
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.6455511E+05 (-0.8561500E+05)
number of electron 1526.0006454 magnetization
augmentation part 274.0576617 magnetization
Broyden mixing:
rms(total) = 0.28012E+03 rms(broyden)= 0.28011E+03
rms(prec ) = 0.30921E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4873
0.9649 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -661231.25817646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.42554855
PAW double counting = 324173.61119513 -322381.42310532
entropy T*S EENTRO = 0.01278210
eigenvalues EBANDS = -109136.83342294
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62464.36590245 eV
energy without entropy = -62464.37868455 energy(sigma->0) = -62464.37016315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1815: real time 0.1815
SETDIJ: cpu time 0.0776: real time 0.0776
EDDAV: cpu time 146.7255: real time 146.7919
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5993: real time 0.6089
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 147.5986: real time 147.6745
eigenvalue-minimisations : 9840
total energy-change (2. order) : 0.6919031E+04 (-0.4580567E+04)
number of electron 1526.0006836 magnetization
augmentation part 288.4495562 magnetization
Broyden mixing:
rms(total) = 0.38680E+03 rms(broyden)= 0.38680E+03
rms(prec ) = 0.41058E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3443
0.9598 0.0366 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -658850.06791828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7234.89340815
PAW double counting = 358300.10040741 -356542.89718230
entropy T*S EENTRO = -0.02420770
eigenvalues EBANDS = -104541.43874934
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55545.33496557 eV
energy without entropy = -55545.31075786 energy(sigma->0) = -55545.32689633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2226: real time 0.2226
SETDIJ: cpu time 0.0962: real time 0.0962
EDDAV: cpu time 164.8590: real time 164.9006
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6253: real time 0.6356
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 165.8187: real time 165.8705
eigenvalue-minimisations : 11120
total energy-change (2. order) : 0.1718524E+05 (-0.8928482E+03)
number of electron 1526.0007345 magnetization
augmentation part 287.6925404 magnetization
Broyden mixing:
rms(total) = 0.39236E+03 rms(broyden)= 0.39236E+03
rms(prec ) = 0.41208E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3280
0.9574 0.1167 0.1167 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -654543.02241438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.01586722
PAW double counting = 358345.76645903 -356654.11729094
entropy T*S EENTRO = -0.00727384
eigenvalues EBANDS = -91565.83067602
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38360.09605243 eV
energy without entropy = -38360.08877859 energy(sigma->0) = -38360.09362781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1940: real time 0.1940
SETDIJ: cpu time 0.0767: real time 0.0767
EDDAV: cpu time 170.0899: real time 170.1685
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6465: real time 0.6550
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 171.0225: real time 171.1096
eigenvalue-minimisations : 11592
total energy-change (2. order) : 0.9273076E+04 (-0.2980384E+03)
number of electron 1526.0007138 magnetization
augmentation part 289.2639284 magnetization
Broyden mixing:
rms(total) = 0.37658E+03 rms(broyden)= 0.37658E+03
rms(prec ) = 0.39676E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3253
0.9750 0.1874 0.1753 0.1753 0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -657564.88982393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7194.65605491
PAW double counting = 346828.95556078 -345162.48252261
entropy T*S EENTRO = -0.03324578
eigenvalues EBANDS = -79237.32546454
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29087.02016468 eV
energy without entropy = -29086.98691890 energy(sigma->0) = -29087.00908275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3534: real time 0.3535
SETDIJ: cpu time 0.1187: real time 0.1187
EDDAV: cpu time 142.1672: real time 142.2493
DOS: cpu time 0.0312: real time 0.0312
CHARGE: cpu time 0.7031: real time 0.7089
MIXING: cpu time 0.0176: real time 0.0175
--------------------------------------------
LOOP: cpu time 143.3918: real time 143.4797
eigenvalue-minimisations : 9168
total energy-change (2. order) : 0.1615407E+05 (-0.2618545E+03)
number of electron 1526.0007120 magnetization
augmentation part 289.1468330 magnetization
Broyden mixing:
rms(total) = 0.31778E+03 rms(broyden)= 0.31778E+03
rms(prec ) = 0.33689E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4744
1.3871 0.2836 0.3621 0.3621 0.2257 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -660169.30843609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7193.73427155
PAW double counting = 345477.69015300 -343816.33754938
entropy T*S EENTRO = -0.04865943
eigenvalues EBANDS = -60472.77633202
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12932.94727588 eV
energy without entropy = -12932.89861644 energy(sigma->0) = -12932.93105607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.4642: real time 0.4641
SETDIJ: cpu time 0.0791: real time 0.0791
EDDAV: cpu time 180.8134: real time 180.8628
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.7003: real time 0.7106
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 182.0771: real time 182.1368
eigenvalue-minimisations : 12408
total energy-change (2. order) : 0.1649832E+05 (-0.1194629E+05)
number of electron 1526.0007649 magnetization
augmentation part 321.3698634 magnetization
Broyden mixing:
rms(total) = 0.11375E+03 rms(broyden)= 0.11374E+03
rms(prec ) = 0.11664E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
2.4593 0.2915 0.3654 0.3654 0.3299 0.3299 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -666237.40584021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.77909558
PAW double counting = 428686.41168956 -426899.09016507
entropy T*S EENTRO = -0.01970651
eigenvalues EBANDS = -38048.40623451
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3565.36811533 eV
energy without entropy = 3565.38782184 energy(sigma->0) = 3565.37468417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1892: real time 0.1892
SETDIJ: cpu time 0.0735: real time 0.0735
EDDAV: cpu time 158.0903: real time 158.1585
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6320: real time 0.6397
MIXING: cpu time 0.0130: real time 0.0130
--------------------------------------------
LOOP: cpu time 159.0027: real time 159.0785
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.1549636E+04 (-0.3166138E+04)
number of electron 1526.0007829 magnetization
augmentation part 300.6327066 magnetization
Broyden mixing:
rms(total) = 0.50464E+02 rms(broyden)= 0.50462E+02
rms(prec ) = 0.58471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6125
2.5777 0.2922 0.3585 0.3585 0.3786 0.3786 0.3278 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -664857.19700216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7235.21768858
PAW double counting = 536460.73636325 -534662.00593086
entropy T*S EENTRO = -0.02084502
eigenvalues EBANDS = -41015.09748532
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2015.73206498 eV
energy without entropy = 2015.75291000 energy(sigma->0) = 2015.73901332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1921: real time 0.1920
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 160.1439: real time 160.2520
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.6548: real time 0.6652
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 161.0920: real time 161.2104
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.1134605E+04 (-0.1768044E+04)
number of electron 1526.0007085 magnetization
augmentation part 308.6539935 magnetization
Broyden mixing:
rms(total) = 0.72940E+02 rms(broyden)= 0.72938E+02
rms(prec ) = 0.78880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
2.7702 0.2925 0.3578 0.3578 0.3861 0.3861 0.3236 0.2329 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -669907.85537936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.03292466
PAW double counting = 552608.69954192 -550840.48990014
entropy T*S EENTRO = 0.00428187
eigenvalues EBANDS = -37047.36373676
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 881.12700869 eV
energy without entropy = 881.12272683 energy(sigma->0) = 881.12558141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2029: real time 0.2029
SETDIJ: cpu time 0.2873: real time 0.2873
EDDAV: cpu time 144.5031: real time 144.5998
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7513: real time 0.7600
MIXING: cpu time 0.0130: real time 0.0130
--------------------------------------------
LOOP: cpu time 145.7628: real time 145.8682
eigenvalue-minimisations : 9160
total energy-change (2. order) : 0.3621154E+03 (-0.2984853E+03)
number of electron 1526.0007516 magnetization
augmentation part 305.5990225 magnetization
Broyden mixing:
rms(total) = 0.59066E+02 rms(broyden)= 0.59065E+02
rms(prec ) = 0.66428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5571
2.8504 0.2926 0.3619 0.3619 0.3843 0.3412 0.3412 0.2154 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -668432.75529734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.88080796
PAW double counting = 564993.01961744 -563216.18927936
entropy T*S EENTRO = -0.12868010
eigenvalues EBANDS = -38174.68401233
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1243.24243277 eV
energy without entropy = 1243.37111287 energy(sigma->0) = 1243.28532614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1957: real time 0.1957
SETDIJ: cpu time 0.0808: real time 0.0808
EDDAV: cpu time 148.9496: real time 149.0720
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.6812: real time 0.6890
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 149.9314: real time 150.0616
eigenvalue-minimisations : 9680
total energy-change (2. order) : 0.6076495E+03 (-0.3093292E+02)
number of electron 1526.0007885 magnetization
augmentation part 307.6924703 magnetization
Broyden mixing:
rms(total) = 0.58107E+02 rms(broyden)= 0.58107E+02
rms(prec ) = 0.63321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5237
2.4850 0.2926 0.3871 0.3871 0.3690 0.3690 0.3738 0.3738 0.2631 0.2631
0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -667305.22800797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.00129501
PAW double counting = 561204.37461721 -559440.08454559
entropy T*S EENTRO = 0.03159819
eigenvalues EBANDS = -38676.30225666
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1850.89197670 eV
energy without entropy = 1850.86037851 energy(sigma->0) = 1850.88144397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2136: real time 0.2136
SETDIJ: cpu time 0.1391: real time 0.1391
EDDAV: cpu time 136.7134: real time 136.7950
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6665: real time 0.6746
MIXING: cpu time 0.0205: real time 0.0205
--------------------------------------------
LOOP: cpu time 137.7587: real time 137.8484
eigenvalue-minimisations : 8608
total energy-change (2. order) : 0.8180290E+03 (-0.2723838E+02)
number of electron 1526.0005911 magnetization
augmentation part 294.8313572 magnetization
Broyden mixing:
rms(total) = 0.68082E+02 rms(broyden)= 0.68080E+02
rms(prec ) = 0.70068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
2.1302 0.2926 0.5911 0.5911 0.3664 0.3664 0.3040 0.3040 0.2735 0.2735
0.2251 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -666961.12270990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.10007738
PAW double counting = 517807.22640024 -516039.00185539
entropy T*S EENTRO = 0.07221374
eigenvalues EBANDS = -38206.45243673
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2668.92096584 eV
energy without entropy = 2668.84875210 energy(sigma->0) = 2668.89689459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.1082: real time 0.1082
EDDAV: cpu time 147.4137: real time 147.4776
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.8267: real time 0.8360
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 148.5868: real time 148.6600
eigenvalue-minimisations : 9768
total energy-change (2. order) : 0.2027645E+03 (-0.3692068E+02)
number of electron 1526.0005926 magnetization
augmentation part 294.8467951 magnetization
Broyden mixing:
rms(total) = 0.65498E+02 rms(broyden)= 0.65497E+02
rms(prec ) = 0.67532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
2.1303 0.6786 0.6786 0.2926 0.3618 0.3618 0.2876 0.2876 0.2913 0.2913
0.2433 0.2433 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -668035.25861720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.52790603
PAW double counting = 490980.11287190 -489226.32272575
entropy T*S EENTRO = 0.10026888
eigenvalues EBANDS = -36917.57348844
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2871.68549193 eV
energy without entropy = 2871.58522305 energy(sigma->0) = 2871.65206897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1781: real time 0.1781
SETDIJ: cpu time 0.0752: real time 0.0752
EDDAV: cpu time 143.2239: real time 143.2819
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6852: real time 0.6975
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 144.1837: real time 144.2539
eigenvalue-minimisations : 9224
total energy-change (2. order) : 0.1082704E+03 (-0.9940885E+01)
number of electron 1526.0005837 magnetization
augmentation part 293.2632394 magnetization
Broyden mixing:
rms(total) = 0.66518E+02 rms(broyden)= 0.66517E+02
rms(prec ) = 0.68973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
2.1150 0.7677 0.7677 0.2926 0.3640 0.3640 0.3007 0.3007 0.3242 0.3242
0.2479 0.2479 0.1894 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -667957.80354249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.32435233
PAW double counting = 487037.80998500 -485296.32872845
entropy T*S EENTRO = -0.07549087
eigenvalues EBANDS = -36873.06994776
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2979.95590426 eV
energy without entropy = 2980.03139513 energy(sigma->0) = 2979.98106788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1958: real time 0.1958
SETDIJ: cpu time 0.0763: real time 0.0763
EDDAV: cpu time 142.5203: real time 142.5754
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6788: real time 0.6862
MIXING: cpu time 0.0201: real time 0.0201
--------------------------------------------
LOOP: cpu time 143.4969: real time 143.5593
eigenvalue-minimisations : 9152
total energy-change (2. order) : 0.1561890E+03 (-0.4059336E+01)
number of electron 1526.0005991 magnetization
augmentation part 291.8941750 magnetization
Broyden mixing:
rms(total) = 0.65854E+02 rms(broyden)= 0.65854E+02
rms(prec ) = 0.68469E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
2.1663 0.8846 0.8846 0.2926 0.3701 0.3701 0.3400 0.3400 0.3529 0.3529
0.2619 0.2619 0.2093 0.2093 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -668314.95776488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.61679101
PAW double counting = 484767.49447259 -483038.98517550
entropy T*S EENTRO = -0.06990161
eigenvalues EBANDS = -36346.05278767
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3136.14491044 eV
energy without entropy = 3136.21481204 energy(sigma->0) = 3136.16821097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2348: real time 0.2347
SETDIJ: cpu time 0.0846: real time 0.0846
EDDAV: cpu time 139.9532: real time 140.0168
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6912: real time 0.7014
MIXING: cpu time 0.0360: real time 0.0360
--------------------------------------------
LOOP: cpu time 141.0046: real time 141.0782
eigenvalue-minimisations : 8936
total energy-change (2. order) : 0.3091936E+03 (-0.8734124E+01)
number of electron 1526.0005468 magnetization
augmentation part 290.8419901 magnetization
Broyden mixing:
rms(total) = 0.60401E+02 rms(broyden)= 0.60401E+02
rms(prec ) = 0.62532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
2.2249 1.0861 1.0861 0.2926 0.3705 0.3705 0.4773 0.4773 0.3096 0.3096
0.2840 0.2840 0.2628 0.2205 0.1789 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -669556.01682254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.08543241
PAW double counting = 482433.71437425 -480720.94778490
entropy T*S EENTRO = -0.05668854
eigenvalues EBANDS = -34780.53925010
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3445.33853708 eV
energy without entropy = 3445.39522562 energy(sigma->0) = 3445.35743326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3660: real time 0.3659
SETDIJ: cpu time 0.1044: real time 0.1044
EDDAV: cpu time 148.0806: real time 148.1403
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.9824: real time 0.9905
MIXING: cpu time 0.0265: real time 0.0265
--------------------------------------------
LOOP: cpu time 149.5657: real time 149.6335
eigenvalue-minimisations : 9288
total energy-change (2. order) : 0.2307223E+03 (-0.1033804E+02)
number of electron 1526.0005895 magnetization
augmentation part 288.2872615 magnetization
Broyden mixing:
rms(total) = 0.52304E+02 rms(broyden)= 0.52303E+02
rms(prec ) = 0.54741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
2.0796 1.3008 1.3008 0.2926 0.6288 0.6288 0.3687 0.3687 0.3145 0.3145
0.3196 0.3196 0.2686 0.2686 0.2128 0.1791 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -670156.29376201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.25647944
PAW double counting = 487670.19001699 -485972.25685339
entropy T*S EENTRO = -0.09201814
eigenvalues EBANDS = -33935.84228224
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3676.06085716 eV
energy without entropy = 3676.15287530 energy(sigma->0) = 3676.09152987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1922: real time 0.1922
SETDIJ: cpu time 0.0787: real time 0.0786
EDDAV: cpu time 156.9224: real time 156.9942
DOS: cpu time 0.0082: real time 0.0082
CHARGE: cpu time 0.7218: real time 0.7308
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 157.9464: real time 158.0270
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.1662228E+03 (-0.2126314E+02)
number of electron 1526.0005733 magnetization
augmentation part 289.0240547 magnetization
Broyden mixing:
rms(total) = 0.44260E+02 rms(broyden)= 0.44260E+02
rms(prec ) = 0.46770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
2.0821 1.3455 1.3455 0.2926 0.6294 0.6294 0.3685 0.3685 0.3148 0.3148
0.3268 0.3268 0.2666 0.2666 0.2401 0.2063 0.1674 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -672184.45350077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.80073515
PAW double counting = 483197.47836414 -481508.22814942
entropy T*S EENTRO = 0.05721522
eigenvalues EBANDS = -31735.47024611
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3842.28369472 eV
energy without entropy = 3842.22647950 energy(sigma->0) = 3842.26462298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2981: real time 0.2981
SETDIJ: cpu time 0.0967: real time 0.0967
EDDAV: cpu time 153.7030: real time 153.7542
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.6685: real time 0.6756
MIXING: cpu time 0.0233: real time 0.0233
--------------------------------------------
LOOP: cpu time 154.7957: real time 154.8538
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.1014646E+03 (-0.1413336E+02)
number of electron 1526.0005309 magnetization
augmentation part 285.4643481 magnetization
Broyden mixing:
rms(total) = 0.37062E+02 rms(broyden)= 0.37061E+02
rms(prec ) = 0.38070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
2.1012 1.3815 1.3815 0.2926 0.5907 0.5907 0.3681 0.3681 0.3638 0.3638
0.3074 0.3074 0.2841 0.2841 0.2582 0.2582 0.2139 0.1737 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -672214.64156738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7221.33467048
PAW double counting = 483103.47294165 -481414.68212599
entropy T*S EENTRO = -0.08462409
eigenvalues EBANDS = -31605.75026510
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3943.74830607 eV
energy without entropy = 3943.83293016 energy(sigma->0) = 3943.77651410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2348: real time 0.2348
SETDIJ: cpu time 0.0919: real time 0.0918
EDDAV: cpu time 149.7744: real time 149.8690
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.8902: real time 0.8993
MIXING: cpu time 0.0321: real time 0.0321
--------------------------------------------
LOOP: cpu time 151.0281: real time 151.1316
eigenvalue-minimisations : 9592
total energy-change (2. order) :-0.1150131E+02 (-0.2683909E+01)
number of electron 1526.0005376 magnetization
augmentation part 286.1839394 magnetization
Broyden mixing:
rms(total) = 0.36359E+02 rms(broyden)= 0.36359E+02
rms(prec ) = 0.37640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
2.0737 1.4222 1.4222 0.2926 0.5200 0.5200 0.5140 0.5140 0.3687 0.3687
0.3124 0.3124 0.3152 0.3152 0.2624 0.2624 0.2330 0.2093 0.1698 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -672393.88601462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.13776437
PAW double counting = 483575.32340128 -481894.47085096
entropy T*S EENTRO = -0.04341047
eigenvalues EBANDS = -31428.91317174
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3932.24699435 eV
energy without entropy = 3932.29040482 energy(sigma->0) = 3932.26146450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1895: real time 0.1895
SETDIJ: cpu time 0.0730: real time 0.0730
EDDAV: cpu time 142.5040: real time 142.5594
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6675: real time 0.6773
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 143.4662: real time 143.5311
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.2618475E+02 (-0.7031866E+00)
number of electron 1526.0005333 magnetization
augmentation part 285.7250522 magnetization
Broyden mixing:
rms(total) = 0.35403E+02 rms(broyden)= 0.35403E+02
rms(prec ) = 0.36590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
2.0059 1.5330 1.5330 0.7319 0.7319 0.2926 0.5994 0.5994 0.3686 0.3686
0.3132 0.3132 0.3550 0.3550 0.2773 0.2773 0.2358 0.2358 0.2178 0.1712
0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -672571.36361093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.96799076
PAW double counting = 480252.94431472 -478577.29886466
entropy T*S EENTRO = -0.05153708
eigenvalues EBANDS = -31219.86582824
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3958.43174108 eV
energy without entropy = 3958.48327816 energy(sigma->0) = 3958.44892010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2313: real time 0.2313
SETDIJ: cpu time 0.0842: real time 0.0842
EDDAV: cpu time 139.2058: real time 139.2610
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6913: real time 0.7037
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 140.2403: real time 140.3079
eigenvalue-minimisations : 8872
total energy-change (2. order) : 0.3280734E+02 (-0.1238048E+01)
number of electron 1526.0005243 magnetization
augmentation part 284.9613005 magnetization
Broyden mixing:
rms(total) = 0.33603E+02 rms(broyden)= 0.33603E+02
rms(prec ) = 0.34361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5821
1.9927 1.6894 1.6894 0.9102 0.9102 0.2926 0.6581 0.6581 0.3686 0.3686
0.3857 0.3857 0.3129 0.3129 0.2827 0.2827 0.2612 0.2612 0.2309 0.2098
0.1709 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -672897.70078191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.74490544
PAW double counting = 470785.98583817 -469116.02924411
entropy T*S EENTRO = 0.03124384
eigenvalues EBANDS = -30855.89215830
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3991.23907964 eV
energy without entropy = 3991.20783579 energy(sigma->0) = 3991.22866502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1850: real time 0.1850
SETDIJ: cpu time 0.0750: real time 0.0750
EDDAV: cpu time 139.3486: real time 139.4110
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6588: real time 0.6671
MIXING: cpu time 0.0276: real time 0.0276
--------------------------------------------
LOOP: cpu time 140.2993: real time 140.3699
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.1795798E+02 (-0.9897907E+00)
number of electron 1526.0005169 magnetization
augmentation part 284.6379053 magnetization
Broyden mixing:
rms(total) = 0.34034E+02 rms(broyden)= 0.34034E+02
rms(prec ) = 0.34875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
1.9227 1.9227 2.0283 1.0526 1.0526 0.7317 0.7317 0.2926 0.3686 0.3686
0.4530 0.4530 0.3128 0.3128 0.3435 0.3435 0.2698 0.2698 0.2340 0.2340
0.2117 0.1712 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -673445.07808940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7221.72288005
PAW double counting = 462966.09478487 -461303.61775641
entropy T*S EENTRO = -0.07379124
eigenvalues EBANDS = -30283.95024494
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4009.19705943 eV
energy without entropy = 4009.27085067 energy(sigma->0) = 4009.22165651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2147: real time 0.2146
SETDIJ: cpu time 0.0911: real time 0.0911
EDDAV: cpu time 135.4534: real time 135.5160
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6751: real time 0.6824
MIXING: cpu time 0.0292: real time 0.0292
--------------------------------------------
LOOP: cpu time 136.4684: real time 136.5381
eigenvalue-minimisations : 8720
total energy-change (2. order) : 0.2502578E+02 (-0.3348808E+01)
number of electron 1526.0005135 magnetization
augmentation part 284.1984454 magnetization
Broyden mixing:
rms(total) = 0.33029E+02 rms(broyden)= 0.33028E+02
rms(prec ) = 0.33971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
2.1054 1.9575 1.9575 1.1008 1.1008 0.7892 0.7892 0.2926 0.3686 0.3686
0.4864 0.4864 0.3129 0.3129 0.3529 0.3529 0.2731 0.2731 0.2717 0.2344
0.2344 0.2117 0.1711 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674111.47104413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7222.16271190
PAW double counting = 452234.65117867 -450584.26605030
entropy T*S EENTRO = 0.14035391
eigenvalues EBANDS = -29581.09358630
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4034.22284025 eV
energy without entropy = 4034.08248634 energy(sigma->0) = 4034.17605561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2631: real time 0.2630
SETDIJ: cpu time 0.0976: real time 0.0976
EDDAV: cpu time 139.8382: real time 139.8859
DOS: cpu time 0.0073: real time 0.0073
CHARGE: cpu time 0.8842: real time 0.8918
MIXING: cpu time 0.0286: real time 0.0286
--------------------------------------------
LOOP: cpu time 141.1195: real time 141.1747
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.2324383E+02 (-0.1542992E+01)
number of electron 1526.0004974 magnetization
augmentation part 283.0792880 magnetization
Broyden mixing:
rms(total) = 0.31696E+02 rms(broyden)= 0.31696E+02
rms(prec ) = 0.32271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6128
2.1035 1.9590 1.9590 1.1262 1.1262 0.7999 0.7999 0.2926 0.3686 0.3686
0.4952 0.4952 0.3129 0.3129 0.3502 0.3502 0.2723 0.2723 0.2633 0.2633
0.2371 0.2371 0.2120 0.1711 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674652.86024844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.12276816
PAW double counting = 447495.56426209 -445842.85351447
entropy T*S EENTRO = 0.13305462
eigenvalues EBANDS = -29021.73893035
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4057.46666810 eV
energy without entropy = 4057.33361348 energy(sigma->0) = 4057.42231656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1885: real time 0.1884
SETDIJ: cpu time 0.0729: real time 0.0729
EDDAV: cpu time 145.3198: real time 145.3727
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6893: real time 0.6987
MIXING: cpu time 0.0328: real time 0.0328
--------------------------------------------
LOOP: cpu time 146.3081: real time 146.3704
eigenvalue-minimisations : 9568
total energy-change (2. order) : 0.1136934E+02 (-0.3706456E+00)
number of electron 1526.0004923 magnetization
augmentation part 282.5661952 magnetization
Broyden mixing:
rms(total) = 0.31489E+02 rms(broyden)= 0.31489E+02
rms(prec ) = 0.32015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.1836 2.0230 2.0230 1.1332 1.1332 0.8131 0.8131 0.2926 0.3686 0.3686
0.4703 0.4703 0.4349 0.4349 0.3128 0.3128 0.3520 0.3520 0.2722 0.2722
0.2357 0.2357 0.2105 0.1711 0.1711 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674784.24205473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.80360276
PAW double counting = 445509.36344384 -443856.29851489
entropy T*S EENTRO = 0.03234227
eigenvalues EBANDS = -28879.92208514
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4068.83601062 eV
energy without entropy = 4068.80366834 energy(sigma->0) = 4068.82522986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2278: real time 0.2277
SETDIJ: cpu time 0.1048: real time 0.1048
EDDAV: cpu time 136.6263: real time 136.6880
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6540: real time 0.6615
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 137.6510: real time 137.7201
eigenvalue-minimisations : 8896
total energy-change (2. order) :-0.2755393E+02 (-0.1862962E+01)
number of electron 1526.0005047 magnetization
augmentation part 283.2316941 magnetization
Broyden mixing:
rms(total) = 0.32969E+02 rms(broyden)= 0.32969E+02
rms(prec ) = 0.33531E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
1.9975 1.9975 2.1009 1.1568 1.1568 0.8148 0.8148 0.2926 0.5566 0.5566
0.3686 0.3686 0.4747 0.4747 0.3129 0.3129 0.3675 0.3675 0.2732 0.2732
0.2687 0.2298 0.2298 0.2115 0.1711 0.1711 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674406.37874832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.85189226
PAW double counting = 446002.70084103 -444344.22962271
entropy T*S EENTRO = -0.04773410
eigenvalues EBANDS = -29290.71382586
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4041.28207881 eV
energy without entropy = 4041.32981291 energy(sigma->0) = 4041.29799018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1950: real time 0.1949
SETDIJ: cpu time 0.0774: real time 0.0774
EDDAV: cpu time 137.9483: real time 138.0021
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.8709: real time 0.8790
MIXING: cpu time 0.0586: real time 0.0586
--------------------------------------------
LOOP: cpu time 139.1554: real time 139.2171
eigenvalue-minimisations : 8976
total energy-change (2. order) : 0.1655439E+02 (-0.3724565E+00)
number of electron 1526.0004984 magnetization
augmentation part 282.6654374 magnetization
Broyden mixing:
rms(total) = 0.33429E+02 rms(broyden)= 0.33429E+02
rms(prec ) = 0.33928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
2.0397 2.0397 2.0867 1.1913 1.1913 0.8853 0.8853 0.7638 0.7638 0.2926
0.3686 0.3686 0.4936 0.4936 0.3129 0.3129 0.3669 0.3669 0.3476 0.2754
0.2754 0.2660 0.2262 0.2262 0.2111 0.1712 0.1712 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674629.47066048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7226.86766857
PAW double counting = 441476.35860107 -439818.45230201
entropy T*S EENTRO = -0.02914464
eigenvalues EBANDS = -29051.53696707
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4057.83647194 eV
energy without entropy = 4057.86561657 energy(sigma->0) = 4057.84618682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2317: real time 0.2317
SETDIJ: cpu time 0.1203: real time 0.1203
EDDAV: cpu time 138.2389: real time 138.3018
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6763: real time 0.6855
MIXING: cpu time 0.0616: real time 0.0616
--------------------------------------------
LOOP: cpu time 139.3336: real time 139.4057
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.3365323E+02 (-0.9020528E+00)
number of electron 1526.0005084 magnetization
augmentation part 282.6475850 magnetization
Broyden mixing:
rms(total) = 0.36249E+02 rms(broyden)= 0.36249E+02
rms(prec ) = 0.36754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
1.9345 1.9345 1.9015 1.3329 1.3329 0.9939 0.9939 0.8282 0.8282 0.2926
0.3686 0.3686 0.5041 0.5041 0.3129 0.3129 0.3757 0.3757 0.3177 0.3177
0.2754 0.2754 0.2321 0.2321 0.2117 0.1711 0.1711 0.1934 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674565.12329819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7228.20191025
PAW double counting = 435368.94146430 -433708.55363976
entropy T*S EENTRO = -0.04831060
eigenvalues EBANDS = -29153.33416464
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4024.18323786 eV
energy without entropy = 4024.23154846 energy(sigma->0) = 4024.19934139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2733: real time 0.2732
SETDIJ: cpu time 0.0993: real time 0.0993
EDDAV: cpu time 140.0162: real time 140.0903
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6694: real time 0.6803
MIXING: cpu time 0.0624: real time 0.0624
--------------------------------------------
LOOP: cpu time 141.1259: real time 141.2109
eigenvalue-minimisations : 9072
total energy-change (2. order) : 0.9974733E+01 (-0.4104128E+00)
number of electron 1526.0005022 magnetization
augmentation part 282.9281897 magnetization
Broyden mixing:
rms(total) = 0.38467E+02 rms(broyden)= 0.38467E+02
rms(prec ) = 0.39034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
1.9475 1.9475 1.8241 1.5363 1.5363 1.0519 1.0519 0.8520 0.8520 0.2926
0.3686 0.3686 0.5074 0.5074 0.3129 0.3129 0.4001 0.4001 0.3550 0.3550
0.2710 0.2710 0.2394 0.2394 0.2243 0.2243 0.2097 0.1712 0.1712 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674657.03571011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7228.56663618
PAW double counting = 429056.42301567 -427399.97204597
entropy T*S EENTRO = 0.04816173
eigenvalues EBANDS = -29047.97136314
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4034.15797087 eV
energy without entropy = 4034.10980914 energy(sigma->0) = 4034.14191696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2608: real time 0.2607
SETDIJ: cpu time 0.1051: real time 0.1051
EDDAV: cpu time 134.4286: real time 134.4828
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6926: real time 0.7034
MIXING: cpu time 0.0407: real time 0.0407
--------------------------------------------
LOOP: cpu time 135.5328: real time 135.5977
eigenvalue-minimisations : 8560
total energy-change (2. order) :-0.1213015E+00 (-0.2906291E+00)
number of electron 1526.0005055 magnetization
augmentation part 282.3556045 magnetization
Broyden mixing:
rms(total) = 0.41602E+02 rms(broyden)= 0.41602E+02
rms(prec ) = 0.42086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
1.9885 1.9885 2.0551 1.5069 1.5069 1.0677 1.0677 0.8621 0.8621 0.2926
0.3686 0.3686 0.5080 0.5080 0.4576 0.4576 0.3129 0.3129 0.3692 0.3692
0.2718 0.2718 0.2934 0.2934 0.1711 0.1711 0.2358 0.2257 0.2257 0.2090
0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674837.31904263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.59975672
PAW double counting = 421882.61250819 -420226.77145491
entropy T*S EENTRO = 0.07022773
eigenvalues EBANDS = -28869.25460220
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4034.03666941 eV
energy without entropy = 4033.96644168 energy(sigma->0) = 4034.01326017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1943: real time 0.1942
SETDIJ: cpu time 0.1062: real time 0.1062
EDDAV: cpu time 141.0587: real time 141.1400
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.8073: real time 0.8164
MIXING: cpu time 0.1282: real time 0.1282
--------------------------------------------
LOOP: cpu time 142.2998: real time 142.3900
eigenvalue-minimisations : 9104
total energy-change (2. order) :-0.1196101E+02 (-0.1797332E+00)
number of electron 1526.0005063 magnetization
augmentation part 282.6872904 magnetization
Broyden mixing:
rms(total) = 0.43520E+02 rms(broyden)= 0.43520E+02
rms(prec ) = 0.44073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
2.0126 2.0126 2.0825 1.5043 1.5043 1.0752 1.0752 0.8706 0.8706 0.2926
0.5560 0.5560 0.3686 0.3686 0.4747 0.4747 0.3129 0.3129 0.3718 0.3718
0.3025 0.3025 0.2746 0.2746 0.2319 0.2319 0.2151 0.2151 0.1711 0.1711
0.1855 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674754.20268231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.74427200
PAW double counting = 421074.45435041 -419419.33305772
entropy T*S EENTRO = 0.11841185
eigenvalues EBANDS = -28963.80491011
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4022.07566063 eV
energy without entropy = 4021.95724878 energy(sigma->0) = 4022.03619001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1883: real time 0.1883
SETDIJ: cpu time 0.0730: real time 0.0730
EDDAV: cpu time 131.5808: real time 131.6355
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6151: real time 0.6263
MIXING: cpu time 0.0510: real time 0.0509
--------------------------------------------
LOOP: cpu time 132.5134: real time 132.5793
eigenvalue-minimisations : 9328
total energy-change (2. order) :-0.3014556E+01 (-0.2638890E-01)
number of electron 1526.0005077 magnetization
augmentation part 282.6340848 magnetization
Broyden mixing:
rms(total) = 0.44361E+02 rms(broyden)= 0.44361E+02
rms(prec ) = 0.44915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
2.0106 2.0106 2.0869 1.5041 1.5041 1.0746 1.0746 0.8702 0.8702 0.2926
0.5581 0.5581 0.3686 0.3686 0.4752 0.4752 0.3129 0.3129 0.3728 0.3728
0.0548 0.3032 0.3032 0.2744 0.2744 0.2331 0.2331 0.1711 0.1711 0.2144
0.2144 0.1980 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674759.33931381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7231.11031658
PAW double counting = 420292.30567414 -418637.42134199
entropy T*S EENTRO = 0.12280850
eigenvalues EBANDS = -28961.81631574
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4019.06110418 eV
energy without entropy = 4018.93829568 energy(sigma->0) = 4019.02016801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2315: real time 0.2315
SETDIJ: cpu time 0.0838: real time 0.0838
EDDAV: cpu time 116.2351: real time 116.3013
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6389: real time 0.6473
MIXING: cpu time 0.0489: real time 0.0489
--------------------------------------------
LOOP: cpu time 117.2442: real time 117.3187
eigenvalue-minimisations : 9320
total energy-change (2. order) : 0.3592508E+00 (-0.2459552E-02)
number of electron 1526.0005075 magnetization
augmentation part 282.6386508 magnetization
Broyden mixing:
rms(total) = 0.44280E+02 rms(broyden)= 0.44280E+02
rms(prec ) = 0.44834E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
2.0157 2.0157 2.0659 1.5056 1.5056 1.0798 1.0798 0.8696 0.8696 0.2926
0.5308 0.5308 0.3686 0.3686 0.4720 0.4720 0.3129 0.3129 0.2880 0.2880
0.3721 0.3721 0.2738 0.2738 0.3012 0.3012 0.1711 0.1711 0.2341 0.2341
0.2163 0.2163 0.2053 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674760.96910050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7231.05926972
PAW double counting = 420373.07775886 -418718.18986832
entropy T*S EENTRO = 0.12246811
eigenvalues EBANDS = -28959.77944938
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4019.42035498 eV
energy without entropy = 4019.29788688 energy(sigma->0) = 4019.37953228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1934: real time 0.1934
SETDIJ: cpu time 0.0752: real time 0.0752
EDDAV: cpu time 108.9073: real time 108.9665
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6652: real time 0.6729
MIXING: cpu time 0.0436: real time 0.0436
--------------------------------------------
LOOP: cpu time 109.8898: real time 109.9567
eigenvalue-minimisations : 8688
total energy-change (2. order) : 0.2720003E+01 (-0.3937122E-02)
number of electron 1526.0005071 magnetization
augmentation part 282.6327468 magnetization
Broyden mixing:
rms(total) = 0.43894E+02 rms(broyden)= 0.43894E+02
rms(prec ) = 0.44445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.0188 2.0188 2.0782 1.5059 1.5059 1.0786 1.0786 0.8677 0.8677 0.2926
0.5465 0.5465 0.5474 0.5474 0.3686 0.3686 0.4771 0.4771 0.3129 0.3129
0.3758 0.3758 0.3302 0.2743 0.2743 0.2824 0.2356 0.2356 0.1712 0.1712
0.2105 0.2105 0.2028 0.2001 0.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674771.36667096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.92007201
PAW double counting = 420821.40926849 -419166.66261290
entropy T*S EENTRO = 0.12536804
eigenvalues EBANDS = -28946.38434345
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4022.14035772 eV
energy without entropy = 4022.01498968 energy(sigma->0) = 4022.09856837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1992: real time 0.1992
SETDIJ: cpu time 0.0797: real time 0.0796
EDDAV: cpu time 98.7963: real time 98.8554
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.5763: real time 0.5863
MIXING: cpu time 0.0488: real time 0.0488
--------------------------------------------
LOOP: cpu time 99.7051: real time 99.7741
eigenvalue-minimisations : 9144
total energy-change (2. order) : 0.3916943E+01 (-0.1180272E-01)
number of electron 1526.0005059 magnetization
augmentation part 282.5956021 magnetization
Broyden mixing:
rms(total) = 0.43244E+02 rms(broyden)= 0.43244E+02
rms(prec ) = 0.43789E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
2.0138 2.0138 2.0908 1.5110 1.5110 1.0729 1.0729 0.8102 0.8102 0.8644
0.8644 0.2926 0.5650 0.5650 0.3686 0.3686 0.4808 0.4808 0.3129 0.3129
0.3745 0.3745 0.3197 0.2974 0.2744 0.2744 0.2503 0.2503 0.1711 0.1711
0.2299 0.2299 0.2175 0.2175 0.2064 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674786.96840391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.74246536
PAW double counting = 421543.67680464 -419888.88902210
entropy T*S EENTRO = 0.12196086
eigenvalues EBANDS = -28926.72578022
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4026.05730113 eV
energy without entropy = 4025.93534027 energy(sigma->0) = 4026.01664751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2194: real time 0.2193
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 96.9201: real time 96.9770
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5523: real time 0.5601
MIXING: cpu time 0.0404: real time 0.0404
--------------------------------------------
LOOP: cpu time 97.8193: real time 97.8839
eigenvalue-minimisations : 9128
total energy-change (2. order) :-0.1269747E+00 (-0.9283890E-03)
number of electron 1526.0005059 magnetization
augmentation part 282.5954662 magnetization
Broyden mixing:
rms(total) = 0.43263E+02 rms(broyden)= 0.43263E+02
rms(prec ) = 0.43808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
2.0082 2.0082 2.0662 1.5242 1.5242 1.0715 1.0715 0.9054 0.9054 0.8649
0.8649 0.2926 0.5688 0.5688 0.3686 0.3686 0.4804 0.4804 0.3129 0.3129
0.3725 0.3725 0.3084 0.3084 0.2727 0.2727 0.2740 0.2740 0.1711 0.1711
0.2282 0.2282 0.2196 0.2196 0.2058 0.1532 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674786.55798742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.75236872
PAW double counting = 421517.94979328 -419863.17762152
entropy T*S EENTRO = 0.12177340
eigenvalues EBANDS = -28927.25727649
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4025.93032647 eV
energy without entropy = 4025.80855307 energy(sigma->0) = 4025.88973534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1668: real time 0.1667
SETDIJ: cpu time 0.0482: real time 0.0482
EDDAV: cpu time 96.0391: real time 96.0947
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5357: real time 0.5444
MIXING: cpu time 0.0455: real time 0.0455
--------------------------------------------
LOOP: cpu time 96.8392: real time 96.9036
eigenvalue-minimisations : 8976
total energy-change (2. order) :-0.1729213E+01 (-0.1134325E-02)
number of electron 1526.0005064 magnetization
augmentation part 282.6124042 magnetization
Broyden mixing:
rms(total) = 0.43539E+02 rms(broyden)= 0.43539E+02
rms(prec ) = 0.44090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
2.0388 2.0388 2.1421 1.5093 1.5163 1.5163 1.1349 1.1349 0.9227 0.9227
0.8493 0.8493 0.2926 0.5882 0.5882 0.3686 0.3686 0.4941 0.4941 0.3129
0.3129 0.3844 0.3844 0.3569 0.3569 0.2750 0.2750 0.2487 0.2487 0.2506
0.1711 0.1711 0.2223 0.2223 0.2117 0.2044 0.2044 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674784.34131396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.80277331
PAW double counting = 421060.96928837 -419406.34628760
entropy T*S EENTRO = 0.12390822
eigenvalues EBANDS = -28931.10653179
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4024.20111305 eV
energy without entropy = 4024.07720483 energy(sigma->0) = 4024.15981031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.3343: real time 0.3343
SETDIJ: cpu time 0.0470: real time 0.0470
EDDAV: cpu time 97.5068: real time 97.5533
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5311: real time 0.5391
MIXING: cpu time 0.0463: real time 0.0463
--------------------------------------------
LOOP: cpu time 98.4691: real time 98.5235
eigenvalue-minimisations : 8928
total energy-change (2. order) : 0.3827459E+01 (-0.1058278E+00)
number of electron 1526.0005049 magnetization
augmentation part 282.3628727 magnetization
Broyden mixing:
rms(total) = 0.42066E+02 rms(broyden)= 0.42066E+02
rms(prec ) = 0.42584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.2117 2.0548 2.0548 2.1514 1.5091 1.5091 1.1822 1.1822 0.9360 0.9360
0.8475 0.8475 0.2926 0.5967 0.5967 0.3686 0.3686 0.4979 0.4979 0.3129
0.3129 0.3873 0.3873 0.3626 0.3626 0.2737 0.2737 0.2574 0.2574 0.1711
0.1711 0.2373 0.2209 0.2209 0.2176 0.2067 0.1989 0.1989 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -674851.32547167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.58339233
PAW double counting = 423242.52273793 -421587.18894531
entropy T*S EENTRO = 0.06456565
eigenvalues EBANDS = -28860.72698294
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4028.02857250 eV
energy without entropy = 4027.96400685 energy(sigma->0) = 4028.00705062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1758: real time 0.1757
SETDIJ: cpu time 0.0489: real time 0.0489
EDDAV: cpu time 97.4787: real time 97.5621
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5435: real time 0.5512
MIXING: cpu time 0.0429: real time 0.0429
--------------------------------------------
LOOP: cpu time 98.2931: real time 98.3841
eigenvalue-minimisations : 8888
total energy-change (2. order) : 0.3600939E+02 (-0.7817665E+00)
number of electron 1526.0004954 magnetization
augmentation part 281.9925436 magnetization
Broyden mixing:
rms(total) = 0.36249E+02 rms(broyden)= 0.36249E+02
rms(prec ) = 0.36681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
3.6255 2.0912 2.0912 2.1183 1.5054 1.5054 1.2430 1.2430 0.9836 0.9836
0.8577 0.8577 0.2926 0.6135 0.6135 0.3686 0.3686 0.4904 0.4904 0.3129
0.3129 0.4221 0.4221 0.3774 0.3774 0.3410 0.3410 0.2750 0.2750 0.2446
0.2446 0.2516 0.1711 0.1711 0.2222 0.2222 0.2108 0.2057 0.2057 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675049.66562971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7229.21597056
PAW double counting = 430428.08948781 -428773.17912205
entropy T*S EENTRO = -0.09831103
eigenvalues EBANDS = -28624.42371013
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4064.03796195 eV
energy without entropy = 4064.13627298 energy(sigma->0) = 4064.07073229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1872: real time 0.1872
SETDIJ: cpu time 0.0678: real time 0.0678
EDDAV: cpu time 100.8303: real time 100.9084
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6095: real time 0.6164
MIXING: cpu time 0.0449: real time 0.0449
--------------------------------------------
LOOP: cpu time 101.7441: real time 101.8290
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.3139394E+02 (-0.1194224E+01)
number of electron 1526.0004890 magnetization
augmentation part 281.9692497 magnetization
Broyden mixing:
rms(total) = 0.27143E+02 rms(broyden)= 0.27142E+02
rms(prec ) = 0.27486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
4.3190 2.0983 2.0983 2.0913 1.5151 1.5151 1.2271 1.2271 1.0088 1.0088
0.8639 0.8639 0.2926 0.6231 0.6231 0.3686 0.3686 0.4752 0.4752 0.4926
0.4926 0.3129 0.3129 0.3827 0.3827 0.3476 0.3476 0.2752 0.2752 0.2465
0.2465 0.2496 0.1711 0.1711 0.2211 0.2211 0.2112 0.2056 0.2069 0.2069
0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675110.38758307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7226.59336680
PAW double counting = 446406.47637287 -444747.53292740
entropy T*S EENTRO = -0.05262180
eigenvalues EBANDS = -28533.76397801
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4095.43190589 eV
energy without entropy = 4095.48452769 energy(sigma->0) = 4095.44944649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1456: real time 0.1455
SETDIJ: cpu time 0.0491: real time 0.0491
EDDAV: cpu time 101.9723: real time 102.0338
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.5457: real time 0.5534
MIXING: cpu time 0.0450: real time 0.0450
--------------------------------------------
LOOP: cpu time 102.7632: real time 102.8324
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.1237098E+02 (-0.4856540E+00)
number of electron 1526.0004902 magnetization
augmentation part 282.1607508 magnetization
Broyden mixing:
rms(total) = 0.21527E+02 rms(broyden)= 0.21527E+02
rms(prec ) = 0.21911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
4.0947 2.0971 2.0971 2.1154 1.5085 1.5085 1.2322 1.2322 1.0066 1.0066
0.8665 0.8665 0.2926 0.6306 0.6306 0.3686 0.3686 0.2852 0.4978 0.4978
0.4864 0.4864 0.3129 0.3129 0.3833 0.3833 0.3480 0.3480 0.2745 0.2745
0.2419 0.2419 0.1711 0.1711 0.2451 0.2451 0.2217 0.2217 0.2104 0.2100
0.2100 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675136.25958375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.55875985
PAW double counting = 458349.55720273 -456687.12782528
entropy T*S EENTRO = 0.01689807
eigenvalues EBANDS = -28497.04183913
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4107.80288899 eV
energy without entropy = 4107.78599092 energy(sigma->0) = 4107.79725630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1465: real time 0.1464
SETDIJ: cpu time 0.0493: real time 0.0493
EDDAV: cpu time 101.4289: real time 101.4828
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5511: real time 0.5613
MIXING: cpu time 0.0484: real time 0.0484
--------------------------------------------
LOOP: cpu time 102.2289: real time 102.2930
eigenvalue-minimisations : 9640
total energy-change (2. order) : 0.2209355E+01 (-0.5057401E-01)
number of electron 1526.0004902 magnetization
augmentation part 282.0888417 magnetization
Broyden mixing:
rms(total) = 0.20990E+02 rms(broyden)= 0.20990E+02
rms(prec ) = 0.21375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
4.0013 2.0963 2.0963 2.1269 1.5045 1.5045 1.2427 1.2427 1.0059 1.0059
0.8650 0.8650 0.2926 0.4041 0.6305 0.6305 0.3686 0.3686 0.5036 0.5036
0.4865 0.4865 0.3129 0.3129 0.3833 0.3833 0.3494 0.3494 0.2746 0.2746
0.0835 0.2419 0.2419 0.1711 0.1711 0.2430 0.2430 0.2212 0.2212 0.2113
0.2113 0.2102 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675164.98204112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.47866450
PAW double counting = 459115.74213653 -457453.25705061
entropy T*S EENTRO = 0.02232207
eigenvalues EBANDS = -28466.09106415
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4110.01224373 eV
energy without entropy = 4109.98992166 energy(sigma->0) = 4110.00480304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1449: real time 0.1449
SETDIJ: cpu time 0.0497: real time 0.0497
EDDAV: cpu time 99.4957: real time 99.5573
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.5935: real time 0.6035
MIXING: cpu time 0.0537: real time 0.0536
--------------------------------------------
LOOP: cpu time 100.3440: real time 100.4155
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.1952060E+01 (-0.1276806E-01)
number of electron 1526.0004899 magnetization
augmentation part 282.0950198 magnetization
Broyden mixing:
rms(total) = 0.20375E+02 rms(broyden)= 0.20375E+02
rms(prec ) = 0.20759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
3.7523 2.0908 2.0908 2.1385 1.5021 1.5021 1.2182 1.2182 0.9943 0.9943
0.7515 0.7515 0.8604 0.8604 0.2926 0.6295 0.6295 0.3686 0.3686 0.5295
0.5295 0.4843 0.4843 0.3129 0.3129 0.3849 0.3849 0.3545 0.3545 0.2740
0.2740 0.2378 0.2378 0.2561 0.2561 0.1711 0.1711 0.2239 0.2239 0.2261
0.2110 0.2052 0.2052 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675169.78480377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.28723205
PAW double counting = 460248.64889910 -458586.08446159
entropy T*S EENTRO = 0.02380019
eigenvalues EBANDS = -28459.22563835
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4111.96430411 eV
energy without entropy = 4111.94050393 energy(sigma->0) = 4111.95637072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1585: real time 0.1584
SETDIJ: cpu time 0.0537: real time 0.0537
EDDAV: cpu time 93.2709: real time 93.3199
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5349: real time 0.5434
MIXING: cpu time 0.0516: real time 0.0516
--------------------------------------------
LOOP: cpu time 94.0735: real time 94.1310
eigenvalue-minimisations : 8712
total energy-change (2. order) :-0.9088422E+00 (-0.7123857E-02)
number of electron 1526.0004902 magnetization
augmentation part 282.1359998 magnetization
Broyden mixing:
rms(total) = 0.20576E+02 rms(broyden)= 0.20576E+02
rms(prec ) = 0.20961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.3476 1.9562 1.9562 1.5544 1.5544 1.0327 1.0327 0.3719 0.6878 0.6878
0.9099 0.9099 0.7408 0.7408 0.7271 0.4768 0.4768 0.5826 0.5826 0.2512
0.2512 0.0660 0.4199 0.4199 0.4143 0.4143 0.1412 0.1412 0.3172 0.3172
0.2742 0.2742 0.3073 0.2577 0.2577 0.1863 0.1992 0.2246 0.2183 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675145.69356327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.29204093
PAW double counting = 459864.30345262 -458201.53808609
entropy T*S EENTRO = 0.01716798
eigenvalues EBANDS = -28484.42482673
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4111.05546193 eV
energy without entropy = 4111.03829396 energy(sigma->0) = 4111.04973927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1836: real time 0.1835
SETDIJ: cpu time 0.1231: real time 0.1230
EDDAV: cpu time 97.5462: real time 97.6205
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5333: real time 0.5425
MIXING: cpu time 0.0511: real time 0.0510
--------------------------------------------
LOOP: cpu time 98.4416: real time 98.5251
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.1346263E+01 (-0.9776281E+01)
number of electron 1526.0004868 magnetization
augmentation part 283.1108758 magnetization
Broyden mixing:
rms(total) = 0.69925E+01 rms(broyden)= 0.69907E+01
rms(prec ) = 0.97425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
2.3267 1.9566 1.9566 1.5473 1.5473 1.0358 1.0358 0.3897 0.6829 0.6829
0.9109 0.9109 0.7380 0.7380 0.7291 0.4682 0.4682 0.5866 0.5866 0.0280
0.2509 0.2509 0.4198 0.4198 0.4156 0.4156 0.0729 0.1391 0.1391 0.3174
0.3174 0.2735 0.2735 0.3071 0.2567 0.2567 0.1861 0.1992 0.2250 0.2183
0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675438.53402313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.64892106
PAW double counting = 523887.30606390 -522215.55866457
entropy T*S EENTRO = -0.11929500
eigenvalues EBANDS = -28194.13308013
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4109.70919863 eV
energy without entropy = 4109.82849363 energy(sigma->0) = 4109.74896363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1828: real time 0.1828
SETDIJ: cpu time 0.0486: real time 0.0486
EDDAV: cpu time 100.3559: real time 100.4036
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5289: real time 0.5394
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 101.1676: real time 101.2257
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.1787725E+01 (-0.2036173E+01)
number of electron 1526.0004868 magnetization
augmentation part 283.4024537 magnetization
Broyden mixing:
rms(total) = 0.76358E+01 rms(broyden)= 0.76357E+01
rms(prec ) = 0.10221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
2.2960 1.9405 1.9405 1.4978 1.4978 1.0272 1.0272 0.6890 0.6890 0.9097
0.9097 0.3123 0.7402 0.7402 0.7326 0.5866 0.5866 0.4685 0.4685 0.0999
0.0999 0.4418 0.4418 0.2550 0.2550 0.4025 0.4025 0.0725 0.3003 0.3003
0.2672 0.2672 0.1453 0.1453 0.3081 0.1861 0.2418 0.2418 0.2442 0.2239
0.1995 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675431.66194885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.72409877
PAW double counting = 523743.18909548 -522071.30830507
entropy T*S EENTRO = -0.11665568
eigenvalues EBANDS = -28203.00408782
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4107.92147333 eV
energy without entropy = 4108.03812901 energy(sigma->0) = 4107.96035856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1499: real time 0.1499
SETDIJ: cpu time 0.0498: real time 0.0498
EDDAV: cpu time 105.3182: real time 105.3756
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.5379: real time 0.5467
MIXING: cpu time 0.0486: real time 0.0486
--------------------------------------------
LOOP: cpu time 106.1109: real time 106.1770
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.1482041E-01 (-0.8010548E-01)
number of electron 1526.0004870 magnetization
augmentation part 283.4075341 magnetization
Broyden mixing:
rms(total) = 0.76015E+01 rms(broyden)= 0.76015E+01
rms(prec ) = 0.10193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5778
2.2832 1.9469 1.9469 1.5710 1.3547 1.0258 1.0258 0.6887 0.6887 0.9145
0.9145 0.7430 0.7430 0.3294 0.7677 0.5880 0.5880 0.4626 0.4626 0.0417
0.4431 0.4431 0.1031 0.1031 0.2553 0.2553 0.4010 0.4010 0.0744 0.3010
0.3010 0.2642 0.2642 0.1452 0.1452 0.3081 0.1883 0.2406 0.2406 0.2460
0.2236 0.1994 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675433.57609851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.72493527
PAW double counting = 523661.76102610 -521989.90963025
entropy T*S EENTRO = -0.11455370
eigenvalues EBANDS = -28201.04866168
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4107.93629374 eV
energy without entropy = 4108.05084743 energy(sigma->0) = 4107.97447830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1454: real time 0.1453
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 105.0111: real time 105.0696
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5473: real time 0.5572
MIXING: cpu time 0.0510: real time 0.0510
--------------------------------------------
LOOP: cpu time 105.8066: real time 105.8749
eigenvalue-minimisations : 9964
total energy-change (2. order) :-0.1265877E+01 (-0.1944167E-01)
number of electron 1526.0004870 magnetization
augmentation part 283.4122132 magnetization
Broyden mixing:
rms(total) = 0.77711E+01 rms(broyden)= 0.77711E+01
rms(prec ) = 0.10372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
2.2852 1.9079 1.9079 1.5583 1.3962 1.0191 1.0191 0.6733 0.6733 0.8838
0.8838 0.8035 0.8035 0.7684 0.2960 0.5931 0.5931 0.1490 0.4704 0.4704
0.4644 0.4644 0.1714 0.1714 0.2891 0.2891 0.0287 0.3839 0.3839 0.0966
0.1613 0.1613 0.2941 0.2941 0.2314 0.2314 0.3001 0.1884 0.2409 0.2409
0.1998 0.2368 0.2291 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675447.64064212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.76808357
PAW double counting = 523573.43829655 -521902.04535656
entropy T*S EENTRO = -0.13158230
eigenvalues EBANDS = -28187.81765901
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4106.67041664 eV
energy without entropy = 4106.80199893 energy(sigma->0) = 4106.71427740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1738: real time 0.1738
SETDIJ: cpu time 0.0791: real time 0.0791
EDDAV: cpu time 99.5371: real time 99.6042
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5581: real time 0.5657
MIXING: cpu time 0.0576: real time 0.0576
--------------------------------------------
LOOP: cpu time 100.4097: real time 100.4843
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.1892266E+00 (-0.3211215E-01)
number of electron 1526.0004880 magnetization
augmentation part 283.5470763 magnetization
Broyden mixing:
rms(total) = 0.77747E+01 rms(broyden)= 0.77747E+01
rms(prec ) = 0.10488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
2.4524 2.1518 1.6464 1.6464 1.1870 1.1870 1.1258 0.7152 0.7152 0.6742
0.6742 0.7475 0.7475 0.6947 0.6947 0.3323 0.3323 0.3869 0.3869 0.1652
0.1652 0.3795 0.3795 0.3430 0.3430 0.2889 0.2889 0.0724 0.1114 0.1114
0.3045 0.2671 0.2671 0.1643 0.1834 0.2323 0.2323 0.2031 0.2031 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -675424.78297713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.58164611
PAW double counting = 524272.68167808 -522600.46309803
entropy T*S EENTRO = -0.13584565
eigenvalues EBANDS = -28211.12103666
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4106.85964323 eV
energy without entropy = 4106.99548888 energy(sigma->0) = 4106.90492511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1455: real time 0.1454
SETDIJ: cpu time 0.0478: real time 0.0478
EDDAV: cpu time 101.1707: real time 101.2306
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5514: real time 0.5592
MIXING: cpu time 0.0469: real time 0.0469
--------------------------------------------
LOOP: cpu time 101.9656: real time 102.0332
eigenvalue-minimisations : 9296
total energy-change (2. order) : 0.8321685E+01 (-0.3938920E+01)
number of electron 1526.0004792 magnetization
augmentation part 279.8569107 magnetization
Broyden mixing:
rms(total) = 0.75340E+01 rms(broyden)= 0.75332E+01
rms(prec ) = 0.81423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
2.4514 2.2067 1.6694 1.6694 1.1710 1.1710 1.1135 0.7896 0.7896 0.4307
0.4307 0.6423 0.6423 0.6971 0.6971 0.6843 0.6843 0.6076 0.4429 0.4429
0.1460 0.1460 0.2773 0.2773 0.3532 0.3532 0.0737 0.1108 0.1108 0.2745
0.2745 0.1666 0.2017 0.2017 0.3028 0.2743 0.2577 0.1972 0.2043 0.2311
0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -676348.39610931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.50158897
PAW double counting = 498718.65683987 -497055.83784791
entropy T*S EENTRO = -0.00866480
eigenvalues EBANDS = -27273.83375487
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4115.18132845 eV
energy without entropy = 4115.18999325 energy(sigma->0) = 4115.18421672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1774: real time 0.1773
SETDIJ: cpu time 0.0699: real time 0.0699
EDDAV: cpu time 98.0100: real time 98.0717
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4910: real time 0.5022
MIXING: cpu time 0.0491: real time 0.0491
--------------------------------------------
LOOP: cpu time 98.8010: real time 98.8739
eigenvalue-minimisations : 8976
total energy-change (2. order) : 0.3243808E+01 (-0.1509131E+01)
number of electron 1526.0004778 magnetization
augmentation part 280.6006457 magnetization
Broyden mixing:
rms(total) = 0.75143E+01 rms(broyden)= 0.75142E+01
rms(prec ) = 0.79485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
2.4399 2.1465 1.6452 1.6452 1.1879 1.1879 1.1887 0.8003 0.8003 0.6044
0.6044 0.7555 0.7555 0.5552 0.5552 0.6289 0.6289 0.6603 0.6603 0.1229
0.1229 0.4259 0.4259 0.3501 0.3501 0.2731 0.2731 0.0775 0.1098 0.1098
0.3097 0.2665 0.2665 0.2236 0.2236 0.1615 0.1751 0.2113 0.2113 0.2305
0.2163 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -676056.93864234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.47855113
PAW double counting = 501992.58814711 -500331.18691688
entropy T*S EENTRO = -0.09051516
eigenvalues EBANDS = -27558.52476432
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4118.42513603 eV
energy without entropy = 4118.51565120 energy(sigma->0) = 4118.45530775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1643: real time 0.1643
SETDIJ: cpu time 0.0541: real time 0.0541
EDDAV: cpu time 99.9871: real time 100.0492
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5292: real time 0.5363
MIXING: cpu time 0.0566: real time 0.0566
--------------------------------------------
LOOP: cpu time 100.7957: real time 100.8648
eigenvalue-minimisations : 9456
total energy-change (2. order) :-0.2172187E+00 (-0.6132151E+00)
number of electron 1526.0004805 magnetization
augmentation part 280.5704206 magnetization
Broyden mixing:
rms(total) = 0.72366E+01 rms(broyden)= 0.72364E+01
rms(prec ) = 0.77838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
2.4412 2.1466 1.6521 1.6521 1.1949 1.1949 1.2168 0.8240 0.8240 0.6195
0.6195 0.7700 0.7700 0.5544 0.5544 0.6384 0.6384 0.6421 0.6421 0.1118
0.1118 0.4177 0.4177 0.3095 0.3095 0.3491 0.3491 0.2481 0.2481 0.0804
0.0804 0.1000 0.3140 0.2713 0.2713 0.2428 0.2428 0.1692 0.1737 0.2257
0.1956 0.2092 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -676072.90671854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.02540324
PAW double counting = 506566.03541390 -504898.87821531
entropy T*S EENTRO = 0.01317625
eigenvalues EBANDS = -27549.18041868
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4118.20791736 eV
energy without entropy = 4118.19474111 energy(sigma->0) = 4118.20352528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1807: real time 0.1807
SETDIJ: cpu time 0.0470: real time 0.0470
EDDAV: cpu time 73.6216: real time 73.6841
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.4165: real time 0.4259
MIXING: cpu time 0.0604: real time 0.0604
--------------------------------------------
LOOP: cpu time 74.3306: real time 74.4024
eigenvalue-minimisations : 9288
total energy-change (2. order) : 0.4852920E+00 (-0.1360490E+00)
number of electron 1526.0004796 magnetization
augmentation part 280.5149604 magnetization
Broyden mixing:
rms(total) = 0.72494E+01 rms(broyden)= 0.72494E+01
rms(prec ) = 0.77384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
2.4447 2.1572 1.6504 1.6504 1.2730 1.2730 1.1204 1.1204 1.2097 0.7395
0.7395 0.6544 0.6544 0.6619 0.6619 0.2323 0.2323 0.6822 0.1642 0.1642
0.4809 0.4809 0.5819 0.5819 0.2884 0.2884 0.0746 0.1115 0.1115 0.3523
0.3523 0.3587 0.2965 0.2965 0.3082 0.1643 0.2636 0.2636 0.1850 0.2034
0.2034 0.2295 0.2295 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -676074.02995873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.22707964
PAW double counting = 508250.96008015 -506582.05941128
entropy T*S EENTRO = -0.01879297
eigenvalues EBANDS = -27549.48506393
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4118.69320938 eV
energy without entropy = 4118.71200235 energy(sigma->0) = 4118.69947370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1839: real time 0.1839
SETDIJ: cpu time 0.0563: real time 0.0563
EDDAV: cpu time 47.4507: real time 47.5232
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 47.6944: real time 47.7668
eigenvalue-minimisations : 9352
total energy-change (2. order) : 0.6842222E+00 (-0.2053235E+00)
number of electron 1526.0004796 magnetization
augmentation part 280.5149604 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487267.62726596
-Hartree energ DENC = -676057.74699273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.29820503
PAW double counting = 510381.33519846 -508710.31862457
entropy T*S EENTRO = -0.03395590
eigenvalues EBANDS = -27567.25567517
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4119.37743160 eV
energy without entropy = 4119.41138751 energy(sigma->0) = 4119.38875024
--------------------------------------------------------------------------------------------------------
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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11 -74.3514 12 -74.0850 13 -73.5429 14 -74.6813 15 -74.6281
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31 -74.4380 32 -74.1556 33 -74.3031 34 -75.7970 35 -74.1578
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41 -74.8207 42 -74.2370 43 -74.4627 44 -74.1854 45 -74.2843
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51 -74.7506 52 -74.6120 53 -74.8175 54 -73.8920 55-127.7478
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61 -73.3103 62 -74.6720 63 -74.7688 64 -74.6544 65 -74.7969
66 -74.0522 67 -82.1508 68 -74.1784 69 -74.2512 70 -74.1093
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91 -74.3451 92 -74.1359 93 -74.2730 94 -74.0048 95 -74.1128
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101 -74.7515 102 -74.2182 103-127.7682 104 -74.1782 105 -74.2708
106 -74.0835 107 -74.0230 108 -74.0896 109-102.2437
E-fermi : 7.3814 XC(G=0): -9.7907 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 0.3372: real time 0.3493
FORLOC: cpu time 0.2028: real time 0.2028
FORNL : cpu time 3.6608: real time 3.6623
STRESS: cpu time 10.6788: real time 10.6832
FORCOR: cpu time 0.5153: real time 0.5152
FORHAR: cpu time 0.2896: real time 0.2895
MIXING: cpu time 0.1172: real time 0.1172
OFIELD: cpu time 0.0001: real time 0.0001
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--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.204E+03 -.193E+03 0.496E+04 0.819E-12 -.195E-11 -.909E-12 -.130E+02 0.132E+02 -.354E+02 -.187E+03 0.177E+03 -.491E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77496 0.79104 5.77196 -0.194295 0.052769 0.953639
1.70361 1.71257 23.71313 44.264527 4.449872 -5.510490
0.77496 0.79104 15.16872 0.076584 -0.016707 -0.144241
2.34107 2.35715 13.60261 0.109976 0.057563 -0.244338
0.77496 0.79104 12.03650 0.031837 0.031179 -0.132811
2.34107 2.35715 16.73483 0.035097 0.211663 -0.342681
1.89849 9.06144 21.88715 132.713679 -119.174914 456.019104
2.34107 2.35715 7.33816 -0.027090 0.014093 -0.858400
0.77496 0.79104 8.90429 -0.095622 0.003369 -0.672280
2.34107 2.35715 19.86704 1.053452 1.548953 -0.787398
0.77496 0.79104 18.30094 -1.046631 0.895787 -1.160448
2.34107 2.35715 10.47039 -0.009978 0.035845 0.456162
0.77496 3.92326 5.77196 0.231573 -0.167267 0.993164
2.06983 5.18863 22.77103 25.913066 13.563307 24.429416
0.77496 3.92326 15.16872 -0.011726 -0.121744 -0.167061
2.34107 5.48937 13.60261 0.020451 0.089932 -0.335471
0.77496 3.92326 12.03650 0.074501 0.029561 -0.091393
2.34107 5.48937 16.73483 -0.620950 -0.395728 -0.637666
1.05763 4.32118 21.72664 -17.077178 -24.665585 -23.935797
2.34107 5.48937 7.33816 -0.026563 -0.066308 -0.642606
0.77496 3.92326 8.90429 0.016487 0.052515 -0.618987
2.34107 5.48937 19.86704 -3.765860 -1.864895 0.118007
0.77496 3.92326 18.30094 -0.458064 -0.295892 0.597339
2.34107 5.48937 10.47039 -0.031627 -0.004109 0.410283
0.77496 7.05548 5.77196 0.183846 0.176861 0.975243
3.61686 7.35636 24.05495 -2.487233 2.490537 7.693468
0.77496 7.05548 15.16872 0.006610 0.034056 -0.217699
2.34107 8.62159 13.60261 0.087313 -0.011450 -0.280630
0.77496 7.05548 12.03650 0.075740 0.027915 -0.140524
2.34107 8.62159 16.73483 -0.810388 0.850774 -0.728641
1.29233 6.95588 21.80759 -4.083186 -1.858512 -2.247753
2.34107 8.62159 7.33816 -0.190769 0.179123 -0.674537
0.77496 7.05548 8.90429 0.005968 -0.015454 -0.564111
2.34107 8.62159 19.86704 79.705906 -76.095999 -102.701231
0.77496 7.05548 18.30094 -0.720906 -0.436157 0.044330
2.34107 8.62159 10.47039 -0.046348 0.055711 0.465511
3.90718 0.79104 5.77196 0.051679 0.180417 0.881758
5.62147 1.99994 22.77105 -3.919473 8.070888 2.316691
3.90718 0.79104 15.16872 0.029616 0.066391 -0.285025
5.47329 2.35715 13.60261 -0.099935 0.018380 -0.300326
3.90718 0.79104 12.03650 0.022577 0.032657 -0.068052
5.47329 2.35715 16.73483 -0.001735 -0.049285 -0.330661
4.00535 0.27692 21.81213 1.490233 4.214297 -2.579677
5.47329 2.35715 7.33816 -0.060433 -0.128550 -0.843098
3.90718 0.79104 8.90429 0.029420 0.009578 -0.600341
5.47329 2.35715 19.86704 -0.536879 -0.573058 0.426395
3.90718 0.79104 18.30094 0.519667 0.642195 -0.089085
5.47329 2.35715 10.47039 -0.048116 0.018124 0.449575
3.90718 3.92326 5.77196 -0.158546 -0.106084 0.982754
4.36942 6.58235 19.32312 122.271356 -125.887499 315.621777
3.90718 3.92326 15.16872 -0.051577 -0.090792 -0.246352
5.47329 5.48937 13.60261 -0.123021 0.050315 -0.269536
3.90718 3.92326 12.03650 0.033495 -0.008470 -0.067180
5.47329 5.48937 16.73483 0.954344 -0.955504 -1.510729
4.92631 6.25691 21.37120 17290.249715 18481.823479 748.049273
5.47329 5.48937 7.33816 -0.290492 -0.190386 -0.308156
3.90718 3.92326 8.90429 -0.011657 0.131786 -0.614562
5.47329 5.48937 19.86704 58.035792 -57.292974 -31.232411
3.90718 3.92326 18.30094 -0.730816 -1.764289 -0.846938
5.47329 5.48937 10.47039 -0.063730 0.004062 0.520018
3.90718 7.05548 5.77196 -0.221731 -0.030856 0.744391
5.77797 8.91460 22.76113 -14.917472 -27.520496 26.343456
3.90718 7.05548 15.16872 -0.013529 0.060234 -0.673770
5.47329 8.62159 13.60261 -0.130848 0.086411 -0.313877
3.90718 7.05548 12.03650 0.010634 -0.001049 -0.069422
5.47329 8.62159 16.73483 0.374569 0.599966 -0.591172
1.55546 9.37094 20.79139 -216.371297 199.656059 -351.246259
5.47329 8.62159 7.33816 -0.027520 0.424220 -0.527997
3.90718 7.05548 8.90429 -0.054335 -0.036013 -0.614863
5.47329 8.62159 19.86704 1.830765 3.443601 0.091752
3.90718 7.05548 18.30094 -158.740367 162.590201 -351.348511
5.47329 8.62159 10.47039 -0.023858 0.086050 0.508963
7.03940 0.79104 5.77196 0.070654 0.095457 0.967313
0.03050 1.53559 23.89873 -36.246467 38.007544 8.165790
7.03940 0.79104 15.16872 -0.018105 0.088869 -0.190144
8.60551 2.35715 13.60261 -0.192831 0.126363 -0.262953
7.03940 0.79104 12.03650 -0.159249 0.022773 -0.034437
8.60551 2.35715 16.73483 -0.135303 0.117372 -0.073404
6.64842 0.50629 21.72058 26.054926 18.698883 -25.704881
8.60551 2.35715 7.33816 -0.012779 -0.283443 -0.800372
7.03940 0.79104 8.90429 0.008095 -0.002190 -0.655023
8.60551 2.35715 19.86704 -0.009016 -0.068458 -0.038630
7.03940 0.79104 18.30094 0.338387 0.368153 0.677773
8.60551 2.35715 10.47039 -0.091598 0.046031 0.329553
7.03940 3.92326 5.77196 -0.160142 -0.384307 0.961984
8.96852 5.34561 22.76227 -8.294684 4.098189 2.613738
7.03940 3.92326 15.16872 0.028097 -0.164076 -0.395042
8.60551 5.48937 13.60261 -0.049160 0.050248 -0.258013
7.03940 3.92326 12.03650 -0.111484 -0.041450 -0.066526
8.60551 5.48937 16.73483 0.023340 -0.026796 -0.243160
5.26625 5.69788 22.94911 19.167436 -18.513060 61.779061
8.60551 5.48937 7.33816 0.222848 -0.042196 -0.160939
7.03940 3.92326 8.90429 -0.043974 0.009659 -0.561758
8.60551 5.48937 19.86704 0.517897 0.622277 0.434818
7.03940 3.92326 18.30094 0.487606 -0.487665 -0.037531
8.60551 5.48937 10.47039 -0.027339 0.022806 0.401123
7.03940 7.05548 5.77196 -0.019009 0.349522 0.883190
9.26961 9.26574 23.71927 -4.166487 -46.251651 -5.530669
7.03940 7.05548 15.16872 -0.053246 0.130957 -0.196257
8.60551 8.62159 13.60261 -0.089103 -0.030880 -0.258816
7.03940 7.05548 12.03650 -0.115109 0.022456 -0.088913
8.60551 8.62159 16.73483 -0.229372 -0.025632 -0.279093
4.70261 6.01830 21.36160 -17328.729497 -18444.023970 -738.745193
8.60551 8.62159 7.33816 0.069376 0.424875 -0.729843
7.03940 7.05548 8.90429 -0.063192 0.021563 -0.555977
8.60551 8.62159 19.86704 -1.858609 -1.134474 -0.814180
7.03940 7.05548 18.30094 1.778228 0.832494 -0.687724
8.60551 8.62159 10.47039 -0.039546 0.062279 0.337808
3.56449 7.36752 1.12510 -0.060281 0.026811 -0.859945
-----------------------------------------------------------------------------------
total drift: 3.348187 -2.993508 22.677323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 4119.3774316048 eV
energy without entropy= 4119.4113875094 energy(sigma->0) = 4119.38875024
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3227: real time 0.3226
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7742.1630: real time 7746.7389
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 2.142 5.871 3.108 11.121
2 2.119 5.944 4.278 12.340
3 2.171 5.982 3.364 11.517
4 2.170 5.983 3.215 11.367
5 2.174 5.987 3.463 11.624
6 2.170 5.988 3.209 11.367
7 2.476 6.430 5.630 14.536
8 2.174 5.982 3.383 11.540
9 2.170 5.988 3.321 11.479
10 2.145 5.921 3.247 11.313
11 2.177 6.001 3.550 11.728
12 2.170 5.985 3.175 11.329
13 2.138 5.867 2.888 10.893
14 2.190 6.026 4.413 12.629
15 2.171 5.985 3.407 11.563
16 2.171 5.984 3.243 11.398
17 2.174 5.987 3.473 11.634
18 2.168 5.982 3.182 11.331
19 2.203 6.077 4.561 12.840
20 2.175 5.983 3.397 11.555
21 2.170 5.988 3.306 11.463
22 2.176 5.987 3.780 11.944
23 2.174 5.991 3.434 11.599
24 2.170 5.986 3.188 11.344
25 2.139 5.868 2.894 10.901
26 2.197 5.920 7.077 15.195
27 2.172 5.985 3.456 11.612
28 2.170 5.985 3.234 11.389
29 2.174 5.987 3.477 11.638
30 2.170 5.979 3.181 11.329
31 2.181 5.981 3.989 12.151
32 2.174 5.983 3.382 11.539
33 2.171 5.988 3.322 11.481
34 2.308 6.325 4.972 13.605
35 2.172 5.983 3.428 11.582
36 2.170 5.985 3.176 11.330
37 2.140 5.870 2.950 10.960
38 2.158 5.858 3.608 11.624
39 2.172 5.987 3.475 11.635
40 2.171 5.986 3.282 11.439
41 2.175 5.990 3.518 11.684
42 2.171 5.989 3.214 11.374
43 2.181 5.979 3.994 12.154
44 2.174 5.983 3.380 11.537
45 2.170 5.989 3.312 11.470
46 2.150 5.933 3.258 11.341
47 2.173 5.985 3.460 11.618
48 2.170 5.986 3.176 11.332
49 2.142 5.871 3.060 11.074
50 2.494 6.650 6.300 15.443
51 2.174 5.987 3.478 11.638
52 2.171 5.986 3.269 11.425
53 2.175 5.990 3.528 11.693
54 2.169 5.985 3.164 11.318
55 2.320 5.228 7.747 15.295
56 2.174 5.980 3.394 11.548
57 2.171 5.989 3.325 11.485
58 2.236 6.240 5.166 13.642
59 2.178 5.986 3.462 11.626
60 2.170 5.986 3.172 11.328
61 2.138 5.870 2.805 10.813
62 2.192 6.034 4.426 12.652
63 2.177 5.988 3.514 11.678
64 2.172 5.986 3.302 11.459
65 2.174 5.990 3.515 11.680
66 2.168 5.983 3.186 11.336
67 2.552 6.779 6.330 15.661
68 2.175 5.983 3.401 11.558
69 2.171 5.991 3.302 11.463
70 2.176 5.989 3.824 11.989
71 2.418 6.445 5.247 14.111
72 2.169 5.986 3.168 11.323
73 2.144 5.872 3.238 11.254
74 2.068 6.025 3.548 11.641
75 2.172 5.987 3.431 11.590
76 2.169 5.981 3.194 11.345
77 2.174 5.989 3.494 11.657
78 2.171 5.990 3.286 11.447
79 2.205 6.085 4.575 12.865
80 2.174 5.980 3.367 11.521
81 2.170 5.987 3.317 11.474
82 2.136 5.908 3.183 11.227
83 2.174 5.992 3.430 11.596
84 2.169 5.985 3.165 11.320
85 2.136 5.864 2.744 10.745
86 2.159 5.858 3.599 11.616
87 2.172 5.984 3.392 11.548
88 2.169 5.981 3.168 11.318
89 2.174 5.989 3.488 11.652
90 2.171 5.986 3.178 11.335
91 2.151 6.021 4.887 13.059
92 2.173 5.979 3.374 11.526
93 2.171 5.989 3.306 11.465
94 2.151 5.934 3.295 11.380
95 2.178 5.990 3.475 11.642
96 2.169 5.985 3.159 11.313
97 2.134 5.863 2.570 10.567
98 2.120 5.947 4.241 12.308
99 2.173 5.985 3.473 11.631
100 2.169 5.980 3.150 11.298
101 2.174 5.987 3.481 11.642
102 2.169 5.986 3.186 11.341
103 2.321 5.233 7.751 15.305
104 2.174 5.981 3.379 11.534
105 2.171 5.989 3.303 11.463
106 2.151 5.926 3.499 11.576
107 2.179 5.987 3.484 11.650
108 2.170 5.985 3.173 11.328
109 1.222 2.028 9.852 13.102
--------------------------------------------------
tot 237.02 648.53 403.35 1288.90
total amount of memory used by VASP MPI-rank0 435992. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22839. 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): 7902.111
User time (sec): 6719.602
System time (sec): 1182.510
Elapsed time (sec): 7925.839
Maximum memory used (kb): 906524.
Average memory used (kb): 0.
Minor page faults: 1148343
Major page faults: 0
Voluntary context switches: 103807