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 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.435 0.472 0.836- 14 1.89 74 2.18 38 2.38 55 2.77
3 0.083 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 0.250 0.250 0.473- 53 2.71 41 2.71 17 2.71 5 2.71 51 2.71 39 2.71 15 2.71 3 2.71
5 0.083 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 0.250 0.250 0.581- 51 2.71 39 2.71 15 2.71 3 2.71 59 2.71 23 2.71 47 2.71 11 2.71
7 0.122 0.048 0.715- 67 1.49 34 1.87 43 2.05 31 2.06 11 2.34 10 2.36 106 2.40 82 2.80
50 3.12 109 3.23
8 0.250 0.250 0.255- 57 2.71 45 2.71 21 2.71 9 2.71 49 2.71 37 2.71 13 2.71 1 2.71
9 0.083 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 0.250 0.250 0.690- 7 2.36 19 2.37 59 2.71 47 2.71 23 2.71 11 2.71 43 2.83 55 3.03
11 0.083 0.084 0.636- 7 2.34 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71
6 2.71
12 0.250 0.250 0.364- 57 2.71 45 2.71 21 2.71 9 2.71 53 2.71 41 2.71 17 2.71 5 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.278 0.573 0.811- 2 1.89 50 2.86 55 2.92
15 0.083 0.417 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 0.250 0.584 0.473- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71
18 0.250 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.083 0.378 0.736- 82 2.37 10 2.37 94 2.81 22 2.82 23 2.90
20 0.250 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71
21 0.083 0.417 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 0.250 0.584 0.690- 31 2.69 59 2.71 23 2.71 71 2.71 35 2.71 55 2.77 19 2.82
23 0.083 0.417 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
19 2.90
24 0.250 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.440 0.725 0.926- 74 2.92
27 0.083 0.750 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71
29 0.083 0.750 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71
30 0.250 0.917 0.581- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71
31 0.186 0.841 0.726- 67 1.16 34 1.38 43 1.85 50 1.89 7 2.06 22 2.69 106 2.83 35 2.89
32 0.250 0.917 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71
33 0.083 0.750 0.309- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 43 1.37 31 1.38 67 1.47 7 1.87 50 2.59 47 2.71 11 2.71 71 2.71
35 2.71
35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
31 2.89
36 0.250 0.917 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.469 0.229 0.816- 2 2.38 55 2.96
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.583 0.250 0.473- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.250 0.581- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71
43 0.327 0.979 0.725- 67 1.09 34 1.37 31 1.85 50 1.86 7 2.05 70 2.67 10 2.83 47 2.88
44 0.583 0.250 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.250 0.690- 55 2.60 59 2.71 47 2.71 95 2.71 83 2.71 79 2.82
47 0.416 0.084 0.636- 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71 6 2.71
43 2.88
48 0.583 0.250 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.319 0.853 0.775- 67 1.64 43 1.86 31 1.89 34 2.59 62 2.81 14 2.86 7 3.12 109 3.15
51 0.416 0.417 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 0.583 0.584 0.473- 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 0.417 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 0.583 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.458 0.443 0.740- 58 2.28 46 2.60 2 2.77 22 2.77 14 2.92 91 2.94 38 2.96 10 3.03
59 3.05
56 0.583 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 0.417 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 0.583 0.584 0.690- 55 2.28 103 2.29 59 2.71 95 2.71 71 2.71 107 2.71
59 0.416 0.417 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
55 3.05
60 0.583 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 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.594 0.887 0.811- 98 1.83 50 2.81 103 2.90
63 0.416 0.750 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 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 0.750 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71
66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71
67 0.223 0.951 0.739- 43 1.09 31 1.16 34 1.47 7 1.49 50 1.64 109 2.93
68 0.583 0.917 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 0.750 0.309- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 43 2.67 47 2.71 71 2.71 83 2.71 107 2.71 103 2.77 79 2.82
71 0.416 0.750 0.636- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 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 0.750 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.626 0.535 0.873- 2 2.18 98 2.25 26 2.92
75 0.750 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.250 0.473- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71
78 0.916 0.250 0.581- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71
79 0.789 0.084 0.736- 106 2.37 82 2.37 70 2.82 46 2.82 83 2.91
80 0.916 0.250 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.309- 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.250 0.690- 19 2.37 79 2.37 23 2.71 11 2.71 95 2.71 83 2.71 7 2.80
83 0.750 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
79 2.91
84 0.916 0.250 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.935 0.697 0.816- 98 2.39 103 2.94
87 0.750 0.417 0.527- 90 2.71 54 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 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
89 0.750 0.417 0.418- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.753 0.413 0.773- 55 2.94 103 2.95
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.750 0.417 0.309- 96 2.71 60 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- 103 2.60 23 2.71 95 2.71 35 2.71 107 2.71 19 2.81
95 0.750 0.417 0.636- 94 2.71 58 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 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.750 0.750 0.201- 104 2.71 92 2.71 68 2.71 56 2.71
98 0.690 0.735 0.836- 62 1.83 74 2.25 86 2.39 103 2.77
99 0.750 0.750 0.527- 102 2.71 90 2.71 66 2.71 54 2.71 100 2.71 88 2.71 64 2.71 52 2.71
100 0.916 0.917 0.473- 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 0.750 0.750 0.418- 100 2.71 88 2.71 64 2.71 52 2.71 108 2.71 72 2.71 96 2.71 60 2.71
102 0.916 0.917 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 0.724 0.709 0.740- 58 2.29 94 2.60 98 2.77 70 2.77 62 2.90 86 2.94 91 2.95 106 3.03
107 3.05
104 0.916 0.917 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 0.750 0.750 0.309- 108 2.71 96 2.71 72 2.71 60 2.71 104 2.71 92 2.71 68 2.71 56 2.71
106 0.916 0.917 0.690- 79 2.37 7 2.40 11 2.71 35 2.71 83 2.71 107 2.71 31 2.83 103 3.03
107 0.750 0.750 0.636- 106 2.71 94 2.71 70 2.71 58 2.71 102 2.71 90 2.71 66 2.71 54 2.71
103 3.05
108 0.916 0.917 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 0.108 0.058 0.827- 67 2.93 50 3.15 7 3.23
-----------------------------------------------------------------------------
| |
| 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)
0.082854860 0.083805410 0.200631500
0.435242480 0.472380240 0.835762280
0.082854860 0.083805410 0.526983750
0.249521530 0.250472080 0.472592330
0.082854860 0.083805410 0.418200920
0.249521530 0.250472080 0.581375160
0.121698830 0.048314150 0.715290820
0.249521530 0.250472080 0.255026040
0.082854860 0.083805410 0.309418090
0.249521530 0.250472080 0.690157990
0.082854860 0.083805410 0.635766580
0.249521530 0.250472080 0.363809500
0.082854860 0.417138750 0.200631500
0.277824900 0.572579000 0.811268990
0.082854860 0.417138750 0.526983750
0.249521530 0.583805410 0.472592330
0.082854860 0.417138750 0.418200920
0.249521530 0.583805410 0.581375160
0.082629650 0.377795850 0.735801030
0.249521530 0.583805410 0.255026040
0.082854860 0.417138750 0.309418090
0.249521530 0.583805410 0.690157990
0.082854860 0.417138750 0.635766580
0.249521530 0.583805410 0.363809500
0.082854860 0.750472080 0.200631500
0.439900030 0.724514500 0.925580050
0.082854860 0.750472080 0.526983750
0.249521530 0.917138750 0.472592330
0.082854860 0.750472080 0.418200920
0.249521530 0.917138750 0.581375160
0.185971010 0.840599990 0.725593530
0.249521530 0.917138750 0.255026040
0.082854860 0.750472080 0.309418090
0.249521530 0.917138750 0.690157990
0.082854860 0.750472080 0.635766580
0.249521530 0.917138750 0.363809500
0.416188200 0.083805410 0.200631500
0.468980440 0.228918500 0.815767010
0.416188200 0.083805410 0.526983750
0.582854860 0.250472080 0.472592330
0.416188200 0.083805410 0.418200920
0.582854860 0.250472080 0.581375160
0.326576000 0.979088020 0.725011410
0.582854860 0.250472080 0.255026040
0.416188200 0.083805410 0.309418090
0.582854860 0.250472080 0.690157990
0.416188200 0.083805410 0.635766580
0.582854860 0.250472080 0.363809500
0.416188200 0.417138750 0.200631500
0.318521940 0.852773730 0.774724980
0.416188200 0.417138750 0.526983750
0.582854860 0.583805410 0.472592330
0.416188200 0.417138750 0.418200920
0.582854860 0.583805410 0.581375160
0.458084380 0.442992630 0.740349780
0.582854860 0.583805410 0.255026040
0.416188200 0.417138750 0.309418090
0.582854860 0.583805410 0.690157990
0.416188200 0.417138750 0.635766580
0.582854860 0.583805410 0.363809500
0.416188200 0.750472080 0.200631500
0.593777760 0.887122740 0.811024600
0.416188200 0.750472080 0.526983750
0.582854860 0.917138750 0.472592330
0.416188200 0.750472080 0.418200920
0.582854860 0.917138750 0.581375160
0.223380540 0.950625240 0.739258310
0.582854860 0.917138750 0.255026040
0.416188200 0.750472080 0.309418090
0.582854860 0.917138750 0.690157990
0.416188200 0.750472080 0.635766580
0.582854860 0.917138750 0.363809500
0.749521530 0.083805410 0.200631500
0.626338810 0.535186770 0.873147280
0.749521530 0.083805410 0.526983750
0.916188200 0.250472080 0.472592330
0.749521530 0.083805410 0.418200920
0.916188200 0.250472080 0.581375160
0.789356950 0.083672160 0.735836550
0.916188200 0.250472080 0.255026040
0.749521530 0.083805410 0.309418090
0.916188200 0.250472080 0.690157990
0.749521530 0.083805410 0.635766580
0.916188200 0.250472080 0.363809500
0.749521530 0.417138750 0.200631500
0.934986390 0.696870550 0.816107060
0.749521530 0.417138750 0.526983750
0.916188200 0.583805410 0.472592330
0.749521530 0.417138750 0.418200920
0.916188200 0.583805410 0.581375160
0.753422470 0.412885210 0.772775820
0.916188200 0.583805410 0.255026040
0.749521530 0.417138750 0.309418090
0.916188200 0.583805410 0.690157990
0.749521530 0.417138750 0.635766580
0.916188200 0.583805410 0.363809500
0.749521530 0.750472080 0.200631500
0.690264520 0.735279840 0.835585580
0.749521530 0.750472080 0.526983750
0.916188200 0.917138750 0.472592330
0.749521530 0.750472080 0.418200920
0.916188200 0.917138750 0.581375160
0.724466750 0.709442800 0.740477360
0.916188200 0.917138750 0.255026040
0.749521530 0.750472080 0.309418090
0.916188200 0.917138750 0.690157990
0.749521530 0.750472080 0.635766580
0.916188200 0.917138750 0.363809500
0.108076460 0.058464740 0.827199110
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)
0.08285486 0.08380541 0.20063150
0.43524248 0.47238024 0.83576228
0.08285486 0.08380541 0.52698375
0.24952153 0.25047208 0.47259233
0.08285486 0.08380541 0.41820092
0.24952153 0.25047208 0.58137516
0.12169883 0.04831415 0.71529082
0.24952153 0.25047208 0.25502604
0.08285486 0.08380541 0.30941809
0.24952153 0.25047208 0.69015799
0.08285486 0.08380541 0.63576658
0.24952153 0.25047208 0.36380950
0.08285486 0.41713875 0.20063150
0.27782490 0.57257900 0.81126899
0.08285486 0.41713875 0.52698375
0.24952153 0.58380541 0.47259233
0.08285486 0.41713875 0.41820092
0.24952153 0.58380541 0.58137516
0.08262965 0.37779585 0.73580103
0.24952153 0.58380541 0.25502604
0.08285486 0.41713875 0.30941809
0.24952153 0.58380541 0.69015799
0.08285486 0.41713875 0.63576658
0.24952153 0.58380541 0.36380950
0.08285486 0.75047208 0.20063150
0.43990003 0.72451450 0.92558005
0.08285486 0.75047208 0.52698375
0.24952153 0.91713875 0.47259233
0.08285486 0.75047208 0.41820092
0.24952153 0.91713875 0.58137516
0.18597101 0.84059999 0.72559353
0.24952153 0.91713875 0.25502604
0.08285486 0.75047208 0.30941809
0.24952153 0.91713875 0.69015799
0.08285486 0.75047208 0.63576658
0.24952153 0.91713875 0.36380950
0.41618820 0.08380541 0.20063150
0.46898044 0.22891850 0.81576701
0.41618820 0.08380541 0.52698375
0.58285486 0.25047208 0.47259233
0.41618820 0.08380541 0.41820092
0.58285486 0.25047208 0.58137516
0.32657600 0.97908802 0.72501141
0.58285486 0.25047208 0.25502604
0.41618820 0.08380541 0.30941809
0.58285486 0.25047208 0.69015799
0.41618820 0.08380541 0.63576658
0.58285486 0.25047208 0.36380950
0.41618820 0.41713875 0.20063150
0.31852194 0.85277373 0.77472498
0.41618820 0.41713875 0.52698375
0.58285486 0.58380541 0.47259233
0.41618820 0.41713875 0.41820092
0.58285486 0.58380541 0.58137516
0.45808438 0.44299263 0.74034978
0.58285486 0.58380541 0.25502604
0.41618820 0.41713875 0.30941809
0.58285486 0.58380541 0.69015799
0.41618820 0.41713875 0.63576658
0.58285486 0.58380541 0.36380950
0.41618820 0.75047208 0.20063150
0.59377776 0.88712274 0.81102460
0.41618820 0.75047208 0.52698375
0.58285486 0.91713875 0.47259233
0.41618820 0.75047208 0.41820092
0.58285486 0.91713875 0.58137516
0.22338054 0.95062524 0.73925831
0.58285486 0.91713875 0.25502604
0.41618820 0.75047208 0.30941809
0.58285486 0.91713875 0.69015799
0.41618820 0.75047208 0.63576658
0.58285486 0.91713875 0.36380950
0.74952153 0.08380541 0.20063150
0.62633881 0.53518677 0.87314728
0.74952153 0.08380541 0.52698375
0.91618820 0.25047208 0.47259233
0.74952153 0.08380541 0.41820092
0.91618820 0.25047208 0.58137516
0.78935695 0.08367216 0.73583655
0.91618820 0.25047208 0.25502604
0.74952153 0.08380541 0.30941809
0.91618820 0.25047208 0.69015799
0.74952153 0.08380541 0.63576658
0.91618820 0.25047208 0.36380950
0.74952153 0.41713875 0.20063150
0.93498639 0.69687055 0.81610706
0.74952153 0.41713875 0.52698375
0.91618820 0.58380541 0.47259233
0.74952153 0.41713875 0.41820092
0.91618820 0.58380541 0.58137516
0.75342247 0.41288521 0.77277582
0.91618820 0.58380541 0.25502604
0.74952153 0.41713875 0.30941809
0.91618820 0.58380541 0.69015799
0.74952153 0.41713875 0.63576658
0.91618820 0.58380541 0.36380950
0.74952153 0.75047208 0.20063150
0.69026452 0.73527984 0.83558558
0.74952153 0.75047208 0.52698375
0.91618820 0.91713875 0.47259233
0.74952153 0.75047208 0.41820092
0.91618820 0.91713875 0.58137516
0.72446675 0.70944280 0.74047736
0.91618820 0.91713875 0.25502604
0.74952153 0.75047208 0.30941809
0.91618820 0.91713875 0.69015799
0.74952153 0.75047208 0.63576658
0.91618820 0.91713875 0.36380950
0.10807646 0.05846474 0.82719911
position of ions in cartesian coordinates (Angst):
0.77855895 0.78749094 5.77684297
4.08982560 4.43879651 24.06435406
0.77855895 0.78749094 15.17360121
2.34466898 2.35360098 13.60749274
0.77855895 0.78749094 12.04138455
2.34466898 2.35360098 16.73970939
1.14356253 0.45399164 20.59558317
2.34466898 2.35360098 7.34304128
0.77855895 0.78749094 8.90916789
2.34466898 2.35360098 19.87192605
0.77855895 0.78749094 18.30581787
2.34466898 2.35360098 10.47527608
0.77855895 3.91971101 5.77684297
2.61062612 5.38033019 23.35911141
0.77855895 3.91971101 15.17360121
2.34466898 5.48582094 13.60749274
0.77855895 3.91971101 12.04138455
2.34466898 5.48582094 16.73970939
0.77644273 3.55001915 21.18613980
2.34466898 5.48582094 7.34304128
0.77855895 3.91971101 8.90916789
2.34466898 5.48582094 19.87192605
0.77855895 3.91971101 18.30581787
2.34466898 5.48582094 10.47527608
0.77855895 7.05193098 5.77684297
4.13359102 6.80801642 26.65050405
0.77855895 7.05193098 15.17360121
2.34466898 8.61804101 13.60749274
0.77855895 7.05193098 12.04138455
2.34466898 8.61804101 16.73970939
1.74750635 7.89883230 20.89223219
2.34466898 8.61804101 7.34304128
0.77855895 7.05193098 8.90916789
2.34466898 8.61804101 19.87192605
0.77855895 7.05193098 18.30581787
2.34466898 8.61804101 10.47527608
3.91077901 0.78749094 5.77684297
4.40684974 2.15106931 23.48862425
3.91077901 0.78749094 15.17360121
5.47688895 2.35360098 13.60749274
3.91077901 0.78749094 12.04138455
5.47688895 2.35360098 16.73970939
3.06872364 9.20015723 20.87547103
5.47688895 2.35360098 7.34304128
3.91077901 0.78749094 8.90916789
5.47688895 2.35360098 19.87192605
3.91077901 0.78749094 18.30581787
5.47688895 2.35360098 10.47527608
3.91077901 3.91971101 5.77684297
2.99304237 8.01322480 22.30688877
3.91077901 3.91971101 15.17360121
5.47688895 5.48582094 13.60749274
3.91077901 3.91971101 12.04138455
5.47688895 5.48582094 16.73970939
4.30446317 4.16265113 21.31711332
5.47688895 5.48582094 7.34304128
3.91077901 3.91971101 8.90916789
5.47688895 5.48582094 19.87192605
3.91077901 3.91971101 18.30581787
5.47688895 5.48582094 10.47527608
3.91077901 7.05193098 5.77684297
5.57952773 8.33599077 23.35207462
3.91077901 7.05193098 15.17360121
5.47688895 8.61804101 13.60749274
3.91077901 7.05193098 12.04138455
5.47688895 8.61804101 16.73970939
2.09903098 8.93270217 21.28568630
5.47688895 8.61804101 7.34304128
3.91077901 7.05193098 8.90916789
5.47688895 8.61804101 19.87192605
3.91077901 7.05193098 18.30581787
5.47688895 8.61804101 10.47527608
7.04299898 0.78749094 5.77684297
5.88549284 5.02896811 25.14079158
7.04299898 0.78749094 15.17360121
8.60910901 2.35360098 13.60749274
7.04299898 0.78749094 12.04138455
8.60910901 2.35360098 16.73970939
7.41731888 0.78623884 21.18716254
8.60910901 2.35360098 7.34304128
7.04299898 0.78749094 8.90916789
8.60910901 2.35360098 19.87192605
7.04299898 0.78749094 18.30581787
8.60910901 2.35360098 10.47527608
7.04299898 3.91971101 5.77684297
8.78574921 6.54825562 23.49841541
7.04299898 3.91971101 15.17360121
8.60910901 5.48582094 13.60749274
7.04299898 3.91971101 12.04138455
8.60910901 5.48582094 16.73970939
7.07965479 3.87974194 22.25076602
8.60910901 5.48582094 7.34304128
7.04299898 3.91971101 8.90916789
8.60910901 5.48582094 19.87192605
7.04299898 3.91971101 18.30581787
8.60910901 5.48582094 10.47527608
7.04299898 7.05193098 5.77684297
6.48618100 6.90917466 24.05926628
7.04299898 7.05193098 15.17360121
8.60910901 8.61804101 13.60749274
7.04299898 7.05193098 12.04138455
8.60910901 8.61804101 16.73970939
6.80756773 6.66639278 21.32078677
8.60910901 8.61804101 7.34304128
7.04299898 7.05193098 8.90916789
8.60910901 8.61804101 19.87192605
7.04299898 7.05193098 18.30581787
8.60910901 8.61804101 10.47527608
1.01555775 0.54937328 23.81779213
--------------------------------------------------------------------------------------------------------
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 436001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22848. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1205
Maximum index for augmentation-charges 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 0.0290: real time 0.0289
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.5048: real time 0.5047
SETDIJ: cpu time 0.1036: real time 0.1036
EDDAV: cpu time 143.2500: real time 143.3942
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 143.8658: real time 144.0098
eigenvalue-minimisations : 9104
total energy-change (2. order) : 0.1356634E+05 (-0.7178415E+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 = 468974.81079816
-Hartree energ DENC = -662538.92741160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.72890106
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01370447
eigenvalues EBANDS = -13707.82305619
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13566.34363957 eV
energy without entropy = 13566.32993510 energy(sigma->0) = 13566.33907141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 124.4943: real time 124.5600
DOS: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 124.5080: real time 124.5737
eigenvalue-minimisations : 7928
total energy-change (2. order) :-0.1369537E+05 (-0.1320321E+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 = 468974.81079816
-Hartree energ DENC = -662538.92741160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.72890106
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00505581
eigenvalues EBANDS = -27403.18612787
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.02808077 eV
energy without entropy = -129.03313658 energy(sigma->0) = -129.02976604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 151.3304: real time 151.3760
DOS: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 151.3355: real time 151.3810
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.7008446E+03 (-0.6677554E+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 = 468974.81079816
-Hartree energ DENC = -662538.92741160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.72890106
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.14420581
eigenvalues EBANDS = -28103.88151306
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.87272758 eV
energy without entropy = -829.72852177 energy(sigma->0) = -829.82465898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 141.9944: real time 142.0492
DOS: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 142.0001: real time 142.0548
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.3074073E+02 (-0.2945060E+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 = 468974.81079816
-Hartree energ DENC = -662538.92741160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.72890106
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.17884626
eigenvalues EBANDS = -28134.58759967
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -860.61345464 eV
energy without entropy = -860.43460838 energy(sigma->0) = -860.55383922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 154.1682: real time 154.2144
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7108: real time 0.7175
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 154.8951: real time 154.9480
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.1854445E+01 (-0.1814554E+01)
number of electron 1526.0003992 magnetization
augmentation part 265.6777092 magnetization
Broyden mixing:
rms(total) = 0.17206E+03 rms(broyden)= 0.17206E+03
rms(prec ) = 0.17216E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662538.92741160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.72890106
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.17277694
eigenvalues EBANDS = -28136.44811429
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.46789994 eV
energy without entropy = -862.29512300 energy(sigma->0) = -862.41030763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2061: real time 0.2061
SETDIJ: cpu time 0.0916: real time 0.0916
EDDAV: cpu time 161.2294: real time 161.2774
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6919: real time 0.7001
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 162.2331: real time 162.2892
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.1614861E+04 (-0.1164004E+04)
number of electron 1526.0007235 magnetization
augmentation part 275.4549980 magnetization
Broyden mixing:
rms(total) = 0.30418E+02 rms(broyden)= 0.30413E+02
rms(prec ) = 0.50429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9498
0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -667833.77763600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7226.98694759
PAW double counting = 350156.76434478 -348412.59812356
entropy T*S EENTRO = 0.03336874
eigenvalues EBANDS = -24176.02108131
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2477.32937106 eV
energy without entropy = -2477.36273980 energy(sigma->0) = -2477.34049397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2092: real time 0.2092
SETDIJ: cpu time 0.1158: real time 0.1158
EDDAV: cpu time 162.9521: real time 162.9999
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.7124: real time 0.7231
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 164.0114: real time 164.0699
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.4574521E+05 (-0.6091284E+05)
number of electron 1526.0007261 magnetization
augmentation part 289.4758159 magnetization
Broyden mixing:
rms(total) = 0.21707E+03 rms(broyden)= 0.21707E+03
rms(prec ) = 0.24271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4821
0.9560 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -636325.82968317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.82422242
PAW double counting = 359902.55040238 -358190.45756089
entropy T*S EENTRO = -0.01174675
eigenvalues EBANDS = -101390.89556824
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48222.53712554 eV
energy without entropy = -48222.52537880 energy(sigma->0) = -48222.53320996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1939: real time 0.1939
SETDIJ: cpu time 0.0778: real time 0.0778
EDDAV: cpu time 146.7070: real time 146.7809
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.6341: real time 0.6450
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 147.6305: real time 147.7152
eigenvalue-minimisations : 9552
total energy-change (2. order) : 0.1369838E+05 (-0.3324884E+04)
number of electron 1526.0007806 magnetization
augmentation part 295.6931420 magnetization
Broyden mixing:
rms(total) = 0.27409E+03 rms(broyden)= 0.27409E+03
rms(prec ) = 0.29667E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
0.9446 0.0806 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -637676.51400980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7195.94794944
PAW double counting = 395276.29926787 -393605.99072930
entropy T*S EENTRO = 0.01613972
eigenvalues EBANDS = -86275.19623095
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34524.15480433 eV
energy without entropy = -34524.17094405 energy(sigma->0) = -34524.16018424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2607: real time 0.2607
SETDIJ: cpu time 0.1933: real time 0.1933
EDDAV: cpu time 154.6629: real time 154.7242
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6388: real time 0.6471
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 155.7714: real time 155.8408
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.1299255E+04 (-0.5347476E+03)
number of electron 1526.0007904 magnetization
augmentation part 291.9577512 magnetization
Broyden mixing:
rms(total) = 0.27803E+03 rms(broyden)= 0.27803E+03
rms(prec ) = 0.29751E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3185
0.9413 0.1108 0.1108 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -636481.33364293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7188.79072601
PAW double counting = 395639.88096940 -393993.41723267
entropy T*S EENTRO = -0.04068369
eigenvalues EBANDS = -86140.06229413
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33224.89934930 eV
energy without entropy = -33224.85866561 energy(sigma->0) = -33224.88578807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2021: real time 0.2021
SETDIJ: cpu time 0.0807: real time 0.0807
EDDAV: cpu time 152.5673: real time 152.6246
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6490: real time 0.6563
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 153.5157: real time 153.5804
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.9298314E+03 (-0.1254251E+03)
number of electron 1526.0007242 magnetization
augmentation part 288.4530257 magnetization
Broyden mixing:
rms(total) = 0.30964E+03 rms(broyden)= 0.30964E+03
rms(prec ) = 0.33043E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
0.9414 0.2306 0.2306 0.1464 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -640581.06102768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.47819686
PAW double counting = 373340.97420457 -371713.52410630
entropy T*S EENTRO = -0.18157702
eigenvalues EBANDS = -81090.03646731
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32295.06796819 eV
energy without entropy = -32294.88639116 energy(sigma->0) = -32295.00744251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4447: real time 0.4447
SETDIJ: cpu time 0.0720: real time 0.0720
EDDAV: cpu time 156.2422: real time 156.2955
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6679: real time 0.6799
MIXING: cpu time 0.0464: real time 0.0464
--------------------------------------------
LOOP: cpu time 157.4796: real time 157.5448
eigenvalue-minimisations : 10640
total energy-change (2. order) : 0.3973400E+04 (-0.5620463E+02)
number of electron 1526.0007142 magnetization
augmentation part 285.4621764 magnetization
Broyden mixing:
rms(total) = 0.29710E+03 rms(broyden)= 0.29710E+03
rms(prec ) = 0.31759E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4286
1.0332 0.4395 0.4395 0.2636 0.2636 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -640772.41266592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.96439611
PAW double counting = 385065.29454080 -383428.78383393
entropy T*S EENTRO = 0.01413278
eigenvalues EBANDS = -76932.02746320
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28321.66808466 eV
energy without entropy = -28321.68221744 energy(sigma->0) = -28321.67279559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2961: real time 0.2960
SETDIJ: cpu time 0.0749: real time 0.0749
EDDAV: cpu time 178.1771: real time 178.2384
DOS: cpu time 0.0042: real time 0.0043
CHARGE: cpu time 0.6068: real time 0.6173
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 179.1800: real time 179.2518
eigenvalue-minimisations : 12144
total energy-change (2. order) : 0.1601780E+05 (-0.2810595E+04)
number of electron 1526.0008168 magnetization
augmentation part 318.6126931 magnetization
Broyden mixing:
rms(total) = 0.10130E+03 rms(broyden)= 0.10130E+03
rms(prec ) = 0.12432E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4873
1.1009 0.5286 0.5286 0.4105 0.4105 0.2938 0.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -642195.81410028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.30129309
PAW double counting = 502136.25974094 -500407.54397163
entropy T*S EENTRO = 0.02360431
eigenvalues EBANDS = -59581.38228015
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12303.87290502 eV
energy without entropy = -12303.89650933 energy(sigma->0) = -12303.88077312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.3702: real time 0.3701
SETDIJ: cpu time 0.3178: real time 0.3177
EDDAV: cpu time 175.8235: real time 175.8691
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6724: real time 0.6811
MIXING: cpu time 0.0149: real time 0.0149
--------------------------------------------
LOOP: cpu time 177.2044: real time 177.2585
eigenvalue-minimisations : 11808
total energy-change (2. order) : 0.1054129E+05 (-0.1106309E+05)
number of electron 1526.0007344 magnetization
augmentation part 297.9077888 magnetization
Broyden mixing:
rms(total) = 0.75917E+02 rms(broyden)= 0.75899E+02
rms(prec ) = 0.78699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4289
1.0859 0.5280 0.5280 0.4126 0.4126 0.2978 0.1381 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -659080.22087825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.74094906
PAW double counting = 554766.10951905 -552928.30269587
entropy T*S EENTRO = 0.01535772
eigenvalues EBANDS = -32294.20688165
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1762.58182123 eV
energy without entropy = -1762.59717895 energy(sigma->0) = -1762.58694047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2479: real time 0.2479
SETDIJ: cpu time 0.2409: real time 0.2408
EDDAV: cpu time 140.8557: real time 140.9173
DOS: cpu time 0.0478: real time 0.0478
CHARGE: cpu time 0.6847: real time 0.6887
MIXING: cpu time 0.1508: real time 0.1508
--------------------------------------------
LOOP: cpu time 142.2285: real time 142.2939
eigenvalue-minimisations : 8812
total energy-change (2. order) :-0.2040878E+04 (-0.1896818E+04)
number of electron 1526.0007085 magnetization
augmentation part 289.6513042 magnetization
Broyden mixing:
rms(total) = 0.75861E+02 rms(broyden)= 0.75860E+02
rms(prec ) = 0.81001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3801
1.1675 0.5151 0.5151 0.3853 0.3853 0.3083 0.1378 0.0034 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -659082.35831969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.14059613
PAW double counting = 554683.87919787 -552846.05409690
entropy T*S EENTRO = 0.10963833
eigenvalues EBANDS = -34333.45938244
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3803.45955799 eV
energy without entropy = -3803.56919633 energy(sigma->0) = -3803.49610410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2199: real time 0.2198
SETDIJ: cpu time 0.0727: real time 0.0727
EDDAV: cpu time 151.1379: real time 151.2192
DOS: cpu time 0.0224: real time 0.0225
CHARGE: cpu time 0.8633: real time 0.8761
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 152.3314: real time 152.4254
eigenvalue-minimisations : 9832
total energy-change (2. order) : 0.7907470E+03 (-0.4832727E+03)
number of electron 1526.0006663 magnetization
augmentation part 284.7898081 magnetization
Broyden mixing:
rms(total) = 0.53770E+02 rms(broyden)= 0.53768E+02
rms(prec ) = 0.58261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3425
1.0633 0.5003 0.5003 0.3978 0.3978 0.1834 0.1738 0.1037 0.1037 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -654271.02681961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7201.18276107
PAW double counting = 556562.73404015 -554745.93912380
entropy T*S EENTRO = -0.00095679
eigenvalues EBANDS = -38320.94528399
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3012.71257426 eV
energy without entropy = -3012.71161747 energy(sigma->0) = -3012.71225533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1823: real time 0.1823
SETDIJ: cpu time 0.0760: real time 0.0761
EDDAV: cpu time 145.1143: real time 145.1775
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.8354: real time 0.8428
MIXING: cpu time 0.0334: real time 0.0334
--------------------------------------------
LOOP: cpu time 146.2461: real time 146.3166
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.2562670E+03 (-0.1811400E+03)
number of electron 1526.0006680 magnetization
augmentation part 291.7428168 magnetization
Broyden mixing:
rms(total) = 0.39967E+02 rms(broyden)= 0.39954E+02
rms(prec ) = 0.47673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
1.3206 0.4900 0.4900 0.4215 0.4215 0.2640 0.2640 0.2516 0.1381 0.0482
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -654724.14259066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7192.05040703
PAW double counting = 531526.99929067 -529745.30055035
entropy T*S EENTRO = -0.01684295
eigenvalues EBANDS = -37567.31812983
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2756.44560738 eV
energy without entropy = -2756.42876443 energy(sigma->0) = -2756.43999307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2271: real time 0.2271
SETDIJ: cpu time 0.0769: real time 0.0769
EDDAV: cpu time 156.8639: real time 156.9120
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6304: real time 0.6426
MIXING: cpu time 0.0177: real time 0.0177
--------------------------------------------
LOOP: cpu time 157.8209: real time 157.8812
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.1143036E+04 (-0.2036382E+04)
number of electron 1526.0005325 magnetization
augmentation part 297.5272118 magnetization
Broyden mixing:
rms(total) = 0.49261E+02 rms(broyden)= 0.49259E+02
rms(prec ) = 0.69484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3583
1.3199 0.4859 0.4859 0.4049 0.4049 0.3108 0.3108 0.2934 0.1369 0.0951
0.0503 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -658013.81402995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.86798874
PAW double counting = 536684.74592837 -534884.34497439
entropy T*S EENTRO = -0.00522469
eigenvalues EBANDS = -35461.21417019
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3899.48167342 eV
energy without entropy = -3899.47644873 energy(sigma->0) = -3899.47993185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1971: real time 0.1971
SETDIJ: cpu time 0.0784: real time 0.0784
EDDAV: cpu time 138.6792: real time 138.7657
DOS: cpu time 0.0106: real time 0.0106
CHARGE: cpu time 0.7402: real time 0.7512
MIXING: cpu time 0.0292: real time 0.0292
--------------------------------------------
LOOP: cpu time 139.7353: real time 139.8327
eigenvalue-minimisations : 8944
total energy-change (2. order) : 0.1315609E+04 (-0.2127642E+03)
number of electron 1526.0044611 magnetization
augmentation part 293.0295487 magnetization
Broyden mixing:
rms(total) = 0.41677E+02 rms(broyden)= 0.41670E+02
rms(prec ) = 0.57620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
1.4244 0.4789 0.4789 0.3878 0.3878 0.4084 0.4084 0.2708 0.2708 0.1407
0.1407 0.0494 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -659260.10743586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.20139637
PAW double counting = 560081.19715935 -558268.50352746
entropy T*S EENTRO = -0.04672051
eigenvalues EBANDS = -32913.89667779
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2583.87299719 eV
energy without entropy = -2583.82627669 energy(sigma->0) = -2583.85742369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2562: real time 0.2562
SETDIJ: cpu time 0.1068: real time 0.1068
EDDAV: cpu time 140.4750: real time 140.5343
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6662: real time 0.6750
MIXING: cpu time 0.0213: real time 0.0212
--------------------------------------------
LOOP: cpu time 141.5306: real time 141.5987
eigenvalue-minimisations : 9064
total energy-change (2. order) : 0.9463091E+01 (-0.6618410E+02)
number of electron 1526.0020209 magnetization
augmentation part 297.2126438 magnetization
Broyden mixing:
rms(total) = 0.52849E+02 rms(broyden)= 0.52849E+02
rms(prec ) = 0.70852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3773
1.4276 0.4747 0.4747 0.4730 0.4730 0.4221 0.4221 0.3033 0.2500 0.2500
0.1304 0.1304 0.0494 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -659526.19595624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.23129205
PAW double counting = 593276.86132177 -591467.80686593
entropy T*S EENTRO = -0.08897536
eigenvalues EBANDS = -32635.69353167
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2574.40990667 eV
energy without entropy = -2574.32093131 energy(sigma->0) = -2574.38024821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1903: real time 0.1902
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 138.2280: real time 138.3124
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6732: real time 0.6821
MIXING: cpu time 0.0223: real time 0.0223
--------------------------------------------
LOOP: cpu time 139.2005: real time 139.2936
eigenvalue-minimisations : 8816
total energy-change (2. order) :-0.7856007E+01 (-0.2705628E+02)
number of electron 1526.0038145 magnetization
augmentation part 287.9198896 magnetization
Broyden mixing:
rms(total) = 0.62150E+02 rms(broyden)= 0.62148E+02
rms(prec ) = 0.71852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3570
1.4575 0.4757 0.4757 0.4510 0.4510 0.4085 0.4085 0.3045 0.2584 0.2584
0.1316 0.1316 0.0494 0.0929 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -660034.21779669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.96390171
PAW double counting = 631233.97202694 -629395.21879881
entropy T*S EENTRO = -0.01369861
eigenvalues EBANDS = -32172.03435707
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2582.26591382 eV
energy without entropy = -2582.25221521 energy(sigma->0) = -2582.26134762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.3449: real time 0.3448
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 142.7614: real time 142.8697
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7928: real time 0.8009
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 144.0187: real time 144.1349
eigenvalue-minimisations : 9136
total energy-change (2. order) : 0.3743919E+02 (-0.9291293E+01)
number of electron 1526.0019982 magnetization
augmentation part 288.0741985 magnetization
Broyden mixing:
rms(total) = 0.63968E+02 rms(broyden)= 0.63967E+02
rms(prec ) = 0.72738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
1.4191 0.4741 0.4741 0.4938 0.4938 0.4065 0.4065 0.3088 0.2586 0.2586
0.1321 0.1321 0.1342 0.1342 0.0494 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -659937.92590790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.70577286
PAW double counting = 629070.40311612 -627233.27921920
entropy T*S EENTRO = 0.03680499
eigenvalues EBANDS = -32229.05009856
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2544.82672300 eV
energy without entropy = -2544.86352799 energy(sigma->0) = -2544.83899133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2870: real time 0.2869
SETDIJ: cpu time 0.0731: real time 0.0731
EDDAV: cpu time 141.4579: real time 141.5444
DOS: cpu time 0.0294: real time 0.0294
CHARGE: cpu time 0.7468: real time 0.7580
MIXING: cpu time 0.0430: real time 0.0430
--------------------------------------------
LOOP: cpu time 142.6377: real time 142.7354
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.4576963E+02 (-0.2640413E+01)
number of electron 1526.0001817 magnetization
augmentation part 287.6710776 magnetization
Broyden mixing:
rms(total) = 0.64892E+02 rms(broyden)= 0.64892E+02
rms(prec ) = 0.72526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3432
1.3998 0.4740 0.4740 0.5044 0.5044 0.4115 0.4115 0.2971 0.2505 0.2505
0.2347 0.2347 0.1312 0.1312 0.0494 0.0740 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -659736.66521806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.22673484
PAW double counting = 632971.91031332 -631136.52556868
entropy T*S EENTRO = 0.09076662
eigenvalues EBANDS = -32382.37692572
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2499.05708898 eV
energy without entropy = -2499.14785559 energy(sigma->0) = -2499.08734452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1963: real time 0.1962
SETDIJ: cpu time 0.0784: real time 0.0784
EDDAV: cpu time 140.5636: real time 140.6343
DOS: cpu time 0.0125: real time 0.0125
CHARGE: cpu time 0.6808: real time 0.6921
MIXING: cpu time 0.0309: real time 0.0309
--------------------------------------------
LOOP: cpu time 141.5632: real time 141.6451
eigenvalue-minimisations : 8808
total energy-change (2. order) :-0.4591174E+02 (-0.8264758E+00)
number of electron 1526.0010218 magnetization
augmentation part 287.6143213 magnetization
Broyden mixing:
rms(total) = 0.66617E+02 rms(broyden)= 0.66617E+02
rms(prec ) = 0.74829E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
1.3915 0.6126 0.4791 0.4791 0.4837 0.4837 0.3858 0.3858 0.3891 0.3891
0.3280 0.2408 0.2408 0.1326 0.1217 0.1160 0.0494 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -659942.11613034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.82940684
PAW double counting = 633587.00721148 -631752.17358354
entropy T*S EENTRO = -0.00084940
eigenvalues EBANDS = -32222.79769478
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2544.96883103 eV
energy without entropy = -2544.96798163 energy(sigma->0) = -2544.96854789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2127: real time 0.2126
SETDIJ: cpu time 0.0793: real time 0.0794
EDDAV: cpu time 136.0986: real time 136.1525
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7229: real time 0.7331
MIXING: cpu time 0.0259: real time 0.0259
--------------------------------------------
LOOP: cpu time 137.1466: real time 137.2106
eigenvalue-minimisations : 8544
total energy-change (2. order) : 0.1340487E+03 (-0.2454658E+01)
number of electron 1525.9997889 magnetization
augmentation part 286.4215863 magnetization
Broyden mixing:
rms(total) = 0.64447E+02 rms(broyden)= 0.64446E+02
rms(prec ) = 0.72523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3815
1.4046 0.8936 0.4799 0.4799 0.4898 0.4898 0.4152 0.4152 0.3939 0.3939
0.3197 0.2407 0.2407 0.1634 0.1355 0.1210 0.1210 0.0494 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -660257.22712102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.59763508
PAW double counting = 631679.93380258 -629839.29262728
entropy T*S EENTRO = 0.14297807
eigenvalues EBANDS = -31781.35760148
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2410.92012535 eV
energy without entropy = -2411.06310342 energy(sigma->0) = -2410.96778470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2160
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 136.2043: real time 136.2529
DOS: cpu time 0.0086: real time 0.0086
CHARGE: cpu time 0.6718: real time 0.6826
MIXING: cpu time 0.0335: real time 0.0335
--------------------------------------------
LOOP: cpu time 137.2228: real time 137.2821
eigenvalue-minimisations : 8656
total energy-change (2. order) :-0.2692875E+02 (-0.6928282E+00)
number of electron 1526.0012093 magnetization
augmentation part 286.8959408 magnetization
Broyden mixing:
rms(total) = 0.64765E+02 rms(broyden)= 0.64765E+02
rms(prec ) = 0.73064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3989
1.3526 0.7557 0.7557 0.4821 0.4821 0.4726 0.4726 0.4905 0.4905 0.3863
0.3863 0.3064 0.2333 0.2333 0.2536 0.1335 0.1202 0.1202 0.0494 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -660187.83149596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.75393732
PAW double counting = 631471.43638021 -629629.42801042
entropy T*S EENTRO = 0.06895309
eigenvalues EBANDS = -31879.13144671
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2437.84887375 eV
energy without entropy = -2437.91782685 energy(sigma->0) = -2437.87185812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2124: real time 0.2124
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 133.4094: real time 133.4828
DOS: cpu time 0.0079: real time 0.0079
CHARGE: cpu time 0.6240: real time 0.6382
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 134.3675: real time 134.4550
eigenvalue-minimisations : 8488
total energy-change (2. order) : 0.1905944E+03 (-0.5241186E+01)
number of electron 1526.0006309 magnetization
augmentation part 287.1380019 magnetization
Broyden mixing:
rms(total) = 0.61745E+02 rms(broyden)= 0.61744E+02
rms(prec ) = 0.70271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4278
1.3836 1.1049 1.1049 0.4812 0.4812 0.4789 0.4789 0.4977 0.4977 0.4213
0.3475 0.3475 0.2305 0.2305 0.2374 0.2374 0.0494 0.1334 0.1201 0.1201
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -660921.61430270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.91054357
PAW double counting = 629503.17345819 -627671.61812496
entropy T*S EENTRO = 0.02565905
eigenvalues EBANDS = -30943.41455802
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2247.25451616 eV
energy without entropy = -2247.28017521 energy(sigma->0) = -2247.26306918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2396: real time 0.2395
SETDIJ: cpu time 0.0978: real time 0.0978
EDDAV: cpu time 136.8680: real time 136.9635
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7201: real time 0.7291
MIXING: cpu time 0.0327: real time 0.0327
--------------------------------------------
LOOP: cpu time 137.9637: real time 138.0681
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.3519406E+03 (-0.8983794E+01)
number of electron 1526.0047525 magnetization
augmentation part 285.0901505 magnetization
Broyden mixing:
rms(total) = 0.59469E+02 rms(broyden)= 0.59468E+02
rms(prec ) = 0.65025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
1.4266 1.4266 1.2645 0.4809 0.4809 0.5788 0.5788 0.4729 0.4729 0.4836
0.4836 0.3458 0.3458 0.2301 0.2301 0.2554 0.2554 0.0494 0.1334 0.1202
0.1202 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661154.12448041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.50096426
PAW double counting = 649524.19597572 -647710.02940566
entropy T*S EENTRO = 0.14555594
eigenvalues EBANDS = -30340.28534030
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1895.31392174 eV
energy without entropy = -1895.45947768 energy(sigma->0) = -1895.36244039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2036: real time 0.2035
SETDIJ: cpu time 0.0831: real time 0.0830
EDDAV: cpu time 137.0643: real time 137.1531
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6756: real time 0.6844
MIXING: cpu time 0.0324: real time 0.0324
--------------------------------------------
LOOP: cpu time 138.0641: real time 138.1616
eigenvalue-minimisations : 8836
total energy-change (2. order) : 0.5866089E+03 (-0.2991575E+02)
number of electron 1526.0050503 magnetization
augmentation part 284.2496904 magnetization
Broyden mixing:
rms(total) = 0.57365E+02 rms(broyden)= 0.57357E+02
rms(prec ) = 0.61299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
1.4731 1.4731 1.1851 0.4809 0.4809 0.6047 0.6047 0.4619 0.4619 0.4673
0.4673 0.3568 0.3568 0.3625 0.2300 0.2300 0.2431 0.2431 0.0494 0.1334
0.1201 0.1201 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662634.40507593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.68405481
PAW double counting = 672300.11840484 -670534.99624464
entropy T*S EENTRO = 0.08321448
eigenvalues EBANDS = -28216.47222003
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1308.70505778 eV
energy without entropy = -1308.78827226 energy(sigma->0) = -1308.73279594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2099: real time 0.2099
SETDIJ: cpu time 0.0908: real time 0.0908
EDDAV: cpu time 138.2961: real time 138.3649
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6677: real time 0.6774
MIXING: cpu time 0.0413: real time 0.0413
--------------------------------------------
LOOP: cpu time 139.3115: real time 139.3900
eigenvalue-minimisations : 8944
total energy-change (2. order) : 0.6412582E+02 (-0.1834270E+02)
number of electron 1526.0298607 magnetization
augmentation part 283.8140359 magnetization
Broyden mixing:
rms(total) = 0.59643E+02 rms(broyden)= 0.59642E+02
rms(prec ) = 0.61947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
1.4910 1.4910 1.1760 0.4809 0.4809 0.5998 0.5998 0.4665 0.4665 0.4942
0.4942 0.3488 0.3488 0.3534 0.2297 0.2297 0.2542 0.2542 0.2459 0.0494
0.1334 0.1201 0.1201 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662978.58305038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.05459270
PAW double counting = 688009.43928281 -686271.43651794
entropy T*S EENTRO = 0.03133531
eigenvalues EBANDS = -27773.36769163
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1244.57924043 eV
energy without entropy = -1244.61057574 energy(sigma->0) = -1244.58968553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1940: real time 0.1940
SETDIJ: cpu time 0.1042: real time 0.1042
EDDAV: cpu time 144.2526: real time 144.3047
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.6254: real time 0.6339
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 145.2078: real time 145.2683
eigenvalue-minimisations : 9624
total energy-change (2. order) : 0.6130785E+02 (-0.4585372E+01)
number of electron 1525.9942854 magnetization
augmentation part 283.4198189 magnetization
Broyden mixing:
rms(total) = 0.59437E+02 rms(broyden)= 0.59437E+02
rms(prec ) = 0.61488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4773
1.5141 1.5141 1.3187 0.7543 0.7543 0.4809 0.4809 0.5954 0.4696 0.4696
0.5078 0.5078 0.3358 0.3358 0.2827 0.2827 0.2300 0.2300 0.2224 0.2224
0.0494 0.1334 0.1201 0.1201 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -663023.82727850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.08008145
PAW double counting = 685688.64642908 -683955.13450656
entropy T*S EENTRO = -0.18869452
eigenvalues EBANDS = -27660.13022837
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1183.27138872 eV
energy without entropy = -1183.08269420 energy(sigma->0) = -1183.20849055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1783: real time 0.1783
SETDIJ: cpu time 0.0526: real time 0.0526
EDDAV: cpu time 126.4482: real time 126.4969
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6217: real time 0.6297
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 127.3262: real time 127.3829
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.5433882E+02 (-0.6863037E+01)
number of electron 1526.0422247 magnetization
augmentation part 285.9319704 magnetization
Broyden mixing:
rms(total) = 0.59657E+02 rms(broyden)= 0.59657E+02
rms(prec ) = 0.61670E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4798
1.4804 1.4804 1.2547 0.8908 0.8908 0.4809 0.4809 0.4686 0.4686 0.5465
0.5465 0.4834 0.3578 0.3578 0.3555 0.3555 0.2298 0.2298 0.2483 0.2483
0.1948 0.1334 0.1201 0.1201 0.0494 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662308.62572289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7197.79879857
PAW double counting = 686991.49092247 -685271.47784561
entropy T*S EENTRO = -0.07927983
eigenvalues EBANDS = -28407.99988590
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1237.61020448 eV
energy without entropy = -1237.53092465 energy(sigma->0) = -1237.58377787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1318: real time 0.1318
SETDIJ: cpu time 0.0526: real time 0.0526
EDDAV: cpu time 129.6085: real time 129.6949
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6294: real time 0.6390
MIXING: cpu time 0.0310: real time 0.0310
--------------------------------------------
LOOP: cpu time 130.4581: real time 130.5540
eigenvalue-minimisations : 9160
total energy-change (2. order) : 0.7386774E+02 (-0.3563536E+01)
number of electron 1526.0169268 magnetization
augmentation part 285.2306929 magnetization
Broyden mixing:
rms(total) = 0.58498E+02 rms(broyden)= 0.58497E+02
rms(prec ) = 0.60871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
1.4835 1.3764 1.3764 1.1925 1.1925 0.4809 0.4809 0.6501 0.6501 0.4670
0.4670 0.4533 0.4533 0.4214 0.3426 0.3426 0.2297 0.2297 0.2664 0.2664
0.2202 0.2202 0.0494 0.1334 0.1201 0.1201 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662697.33872103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7196.27901238
PAW double counting = 685075.10042787 -683359.47581466
entropy T*S EENTRO = 0.02454843
eigenvalues EBANDS = -27939.61472855
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1163.74246687 eV
energy without entropy = -1163.76701530 energy(sigma->0) = -1163.75064968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1660: real time 0.1659
SETDIJ: cpu time 0.0638: real time 0.0638
EDDAV: cpu time 128.7234: real time 128.7801
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6306: real time 0.6389
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 129.6188: real time 129.6838
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.1828253E+03 (-0.8400138E+01)
number of electron 1525.9992702 magnetization
augmentation part 283.8861165 magnetization
Broyden mixing:
rms(total) = 0.56758E+02 rms(broyden)= 0.56757E+02
rms(prec ) = 0.58184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5288
1.7225 1.7225 1.6325 1.1606 1.1606 0.4809 0.4809 0.6777 0.6777 0.4670
0.4670 0.4592 0.4592 0.4166 0.3373 0.3373 0.2297 0.2297 0.2769 0.2722
0.2722 0.2221 0.2194 0.0494 0.1334 0.1201 0.1201 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662324.78075691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7188.54030693
PAW double counting = 686896.68576570 -685200.46632913
entropy T*S EENTRO = 0.15157260
eigenvalues EBANDS = -28102.33052963
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.91716174 eV
energy without entropy = -981.06873434 energy(sigma->0) = -980.96768594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1610: real time 0.1609
SETDIJ: cpu time 0.0667: real time 0.0667
EDDAV: cpu time 130.5465: real time 130.6133
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7335: real time 0.7489
MIXING: cpu time 0.0325: real time 0.0325
--------------------------------------------
LOOP: cpu time 131.5446: real time 131.6268
eigenvalue-minimisations : 9280
total energy-change (2. order) : 0.1223088E+03 (-0.8890793E+01)
number of electron 1526.0000632 magnetization
augmentation part 282.2655403 magnetization
Broyden mixing:
rms(total) = 0.51005E+02 rms(broyden)= 0.51004E+02
rms(prec ) = 0.52234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5146
1.7791 1.7791 1.6138 1.1437 1.1437 0.4809 0.4809 0.6754 0.6754 0.4669
0.4669 0.4563 0.4563 0.4141 0.3353 0.3353 0.2297 0.2297 0.2786 0.2786
0.2450 0.2450 0.2066 0.0494 0.1334 0.1201 0.1201 0.0008 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661916.77140403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7180.29597390
PAW double counting = 665280.44933232 -663606.55551999
entropy T*S EENTRO = 0.08315945
eigenvalues EBANDS = -28357.39267787
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -858.60832752 eV
energy without entropy = -858.69148696 energy(sigma->0) = -858.63604733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1624: real time 0.1624
SETDIJ: cpu time 0.0625: real time 0.0625
EDDAV: cpu time 145.8384: real time 145.8930
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6563: real time 0.6640
MIXING: cpu time 0.0805: real time 0.0805
--------------------------------------------
LOOP: cpu time 146.8040: real time 146.8663
eigenvalue-minimisations : 10504
total energy-change (2. order) : 0.1914922E+01 (-0.1042281E+01)
number of electron 1526.0133807 magnetization
augmentation part 282.4605530 magnetization
Broyden mixing:
rms(total) = 0.50111E+02 rms(broyden)= 0.50111E+02
rms(prec ) = 0.51393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5161
1.8717 1.8717 1.6231 1.0939 1.0939 0.4809 0.4809 0.6791 0.6791 0.4672
0.4672 0.4459 0.4459 0.4066 0.2812 0.2812 0.3357 0.3357 0.2297 0.2297
0.2742 0.2742 0.2678 0.2213 0.2213 0.0494 0.1334 0.1201 0.1201 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661864.29056188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7179.98032752
PAW double counting = 661256.28639925 -659583.96902864
entropy T*S EENTRO = 0.00668735
eigenvalues EBANDS = -28405.99003754
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -856.69340524 eV
energy without entropy = -856.70009259 energy(sigma->0) = -856.69563436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1727: real time 0.1727
SETDIJ: cpu time 0.0661: real time 0.0661
EDDAV: cpu time 132.3904: real time 132.4490
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6796: real time 0.6946
MIXING: cpu time 0.0356: real time 0.0356
--------------------------------------------
LOOP: cpu time 133.3489: real time 133.4226
eigenvalue-minimisations : 9352
total energy-change (2. order) : 0.2059141E+02 (-0.8702313E+00)
number of electron 1525.9904037 magnetization
augmentation part 282.0097281 magnetization
Broyden mixing:
rms(total) = 0.48688E+02 rms(broyden)= 0.48687E+02
rms(prec ) = 0.49940E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5104
1.8587 1.8587 1.6135 1.0989 1.0989 0.4809 0.4809 0.6756 0.6756 0.4671
0.4671 0.3883 0.3883 0.4507 0.4507 0.3912 0.3379 0.3379 0.2297 0.2297
0.2944 0.2692 0.2692 0.2195 0.2195 0.0494 0.1334 0.1201 0.1201 0.1473
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661749.86170619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7178.47553245
PAW double counting = 654798.46444534 -653129.36735082
entropy T*S EENTRO = 0.07672964
eigenvalues EBANDS = -28495.17245377
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -836.10199464 eV
energy without entropy = -836.17872428 energy(sigma->0) = -836.12757119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1765: real time 0.1764
SETDIJ: cpu time 0.0727: real time 0.0726
EDDAV: cpu time 155.1873: real time 155.2335
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6313: real time 0.6404
MIXING: cpu time 0.0369: real time 0.0368
--------------------------------------------
LOOP: cpu time 156.1112: real time 156.1662
eigenvalue-minimisations : 11432
total energy-change (2. order) : 0.1908999E+01 (-0.1610147E+00)
number of electron 1526.0138841 magnetization
augmentation part 281.9174697 magnetization
Broyden mixing:
rms(total) = 0.48551E+02 rms(broyden)= 0.48551E+02
rms(prec ) = 0.49813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
1.8569 1.8569 1.6109 1.1018 1.1018 0.4809 0.4809 0.6749 0.6749 0.4574
0.4574 0.4671 0.4671 0.4527 0.4527 0.3973 0.3378 0.3378 0.2856 0.2729
0.2729 0.2297 0.2297 0.2200 0.2200 0.0494 0.1334 0.1201 0.1201 0.1692
0.1692 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661813.54460433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7178.47693581
PAW double counting = 653358.20254174 -651689.81969709
entropy T*S EENTRO = 0.02502675
eigenvalues EBANDS = -28428.81600738
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -834.19299579 eV
energy without entropy = -834.21802254 energy(sigma->0) = -834.20133804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1689: real time 0.1689
SETDIJ: cpu time 0.0702: real time 0.0702
EDDAV: cpu time 138.1880: real time 138.2535
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5833: real time 0.5916
MIXING: cpu time 0.0407: real time 0.0406
--------------------------------------------
LOOP: cpu time 139.0548: real time 139.1285
eigenvalue-minimisations : 10152
total energy-change (2. order) :-0.7834992E+01 (-0.1994230E+00)
number of electron 1525.9978512 magnetization
augmentation part 282.2725211 magnetization
Broyden mixing:
rms(total) = 0.48287E+02 rms(broyden)= 0.48287E+02
rms(prec ) = 0.49739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
1.8565 1.8565 1.6110 1.1022 1.1022 0.4809 0.4809 0.6749 0.6749 0.4597
0.4597 0.4671 0.4671 0.4527 0.4527 0.3972 0.3378 0.3378 0.2856 0.2729
0.2729 0.2297 0.2297 0.2200 0.2200 0.0494 0.1334 0.1201 0.1201 0.1683
0.1683 0.0117 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661795.34315556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7178.65054039
PAW double counting = 651421.95588461 -649753.42416550
entropy T*S EENTRO = 0.01569811
eigenvalues EBANDS = -28455.16559813
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02798737 eV
energy without entropy = -842.04368548 energy(sigma->0) = -842.03322008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2057: real time 0.2056
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 108.6771: real time 108.7516
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6465: real time 0.6547
MIXING: cpu time 0.0871: real time 0.0871
--------------------------------------------
LOOP: cpu time 109.7022: real time 109.7848
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.1136744E+02 (-0.9882795E-01)
number of electron 1526.0074295 magnetization
augmentation part 281.8631714 magnetization
Broyden mixing:
rms(total) = 0.47726E+02 rms(broyden)= 0.47726E+02
rms(prec ) = 0.49038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
1.7697 1.7697 1.6200 1.1440 1.1440 0.8602 0.8602 0.4809 0.4809 0.6760
0.6760 0.4671 0.4671 0.4343 0.4343 0.3951 0.3951 0.4091 0.3360 0.3360
0.2298 0.2298 0.2707 0.2707 0.2700 0.0494 0.1334 0.1201 0.1201 0.2207
0.2207 0.1959 0.1959 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661804.12408450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.89262175
PAW double counting = 648884.87696542 -647218.64359019
entropy T*S EENTRO = 0.00105516
eigenvalues EBANDS = -28431.94632642
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.66055007 eV
energy without entropy = -830.66160523 energy(sigma->0) = -830.66090179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2673: real time 0.2673
SETDIJ: cpu time 0.1550: real time 0.1549
EDDAV: cpu time 110.2140: real time 110.2961
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5679: real time 0.5749
MIXING: cpu time 0.0448: real time 0.0448
--------------------------------------------
LOOP: cpu time 111.2530: real time 111.3419
eigenvalue-minimisations : 9200
total energy-change (2. order) : 0.1861078E+02 (-0.2690883E+00)
number of electron 1525.9986753 magnetization
augmentation part 281.5275569 magnetization
Broyden mixing:
rms(total) = 0.46438E+02 rms(broyden)= 0.46438E+02
rms(prec ) = 0.47594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5691
2.1997 2.1997 1.6193 1.3130 1.3130 1.0766 1.0766 0.4809 0.4809 0.6875
0.6875 0.4669 0.4669 0.5305 0.5305 0.4571 0.4571 0.3432 0.3432 0.3792
0.2298 0.2298 0.0494 0.2946 0.2639 0.2639 0.1334 0.1201 0.1201 0.2300
0.2300 0.2214 0.2214 0.2019 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661747.83667185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.03883100
PAW double counting = 642284.32022346 -640622.44320190
entropy T*S EENTRO = 0.05177797
eigenvalues EBANDS = -28464.46353865
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -812.04977125 eV
energy without entropy = -812.10154922 energy(sigma->0) = -812.06703058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1669: real time 0.1669
SETDIJ: cpu time 0.0692: real time 0.0692
EDDAV: cpu time 106.9358: real time 107.0011
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5497: real time 0.5563
MIXING: cpu time 0.0454: real time 0.0454
--------------------------------------------
LOOP: cpu time 107.7711: real time 107.8430
eigenvalue-minimisations : 9536
total energy-change (2. order) : 0.5853846E+02 (-0.3956299E+01)
number of electron 1526.0266090 magnetization
augmentation part 280.3369369 magnetization
Broyden mixing:
rms(total) = 0.39994E+02 rms(broyden)= 0.39993E+02
rms(prec ) = 0.40822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
2.3726 2.3726 1.6317 1.3118 1.3118 1.0704 1.0704 0.4809 0.4809 0.7053
0.7053 0.5623 0.5623 0.4669 0.4669 0.4624 0.4624 0.3823 0.3433 0.3433
0.2298 0.2298 0.2870 0.2741 0.2741 0.2546 0.2546 0.0494 0.1334 0.1201
0.1201 0.2214 0.2214 0.1900 0.1900 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661808.00494988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.67760085
PAW double counting = 610071.31804884 -608432.78071320
entropy T*S EENTRO = 0.19702000
eigenvalues EBANDS = -28318.20112376
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -753.51130845 eV
energy without entropy = -753.70832845 energy(sigma->0) = -753.57698178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1693: real time 0.1693
SETDIJ: cpu time 0.0671: real time 0.0671
EDDAV: cpu time 100.3732: real time 100.4374
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5503: real time 0.5623
MIXING: cpu time 0.0457: real time 0.0457
--------------------------------------------
LOOP: cpu time 101.2099: real time 101.2860
eigenvalue-minimisations : 9632
total energy-change (2. order) : 0.2624284E+02 (-0.2457503E+01)
number of electron 1526.0191356 magnetization
augmentation part 280.2108454 magnetization
Broyden mixing:
rms(total) = 0.36945E+02 rms(broyden)= 0.36944E+02
rms(prec ) = 0.37480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5658
2.3675 2.3675 1.6435 1.3282 1.3282 1.0600 1.0600 0.4809 0.4809 0.7211
0.7211 0.5664 0.5664 0.4668 0.4668 0.4616 0.4616 0.3414 0.3414 0.3557
0.2744 0.2744 0.3123 0.2297 0.2297 0.0494 0.2633 0.2633 0.1334 0.1201
0.1201 0.2165 0.2165 0.2220 0.2220 0.1986 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661709.90024446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7171.03483032
PAW double counting = 598446.42792786 -596817.68150926
entropy T*S EENTRO = -0.00343874
eigenvalues EBANDS = -28378.42883973
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -727.26846532 eV
energy without entropy = -727.26502658 energy(sigma->0) = -727.26731907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1642: real time 0.1642
SETDIJ: cpu time 0.0498: real time 0.0498
EDDAV: cpu time 100.3088: real time 100.3675
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5259: real time 0.5326
MIXING: cpu time 0.0477: real time 0.0477
--------------------------------------------
LOOP: cpu time 101.1001: real time 101.1655
eigenvalue-minimisations : 9624
total energy-change (2. order) : 0.1895540E+01 (-0.7151925E+00)
number of electron 1525.9944327 magnetization
augmentation part 280.1256685 magnetization
Broyden mixing:
rms(total) = 0.36680E+02 rms(broyden)= 0.36680E+02
rms(prec ) = 0.37266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
2.3593 2.3593 1.6460 1.3851 1.3851 1.0174 1.0174 0.7526 0.7526 0.4809
0.4809 0.5899 0.5899 0.4667 0.4667 0.4534 0.4534 0.3815 0.3815 0.3414
0.3414 0.3584 0.2298 0.2298 0.0494 0.2988 0.2646 0.2646 0.2240 0.2240
0.1201 0.1201 0.1334 0.2202 0.2202 0.1987 0.0008 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661698.86194803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7171.95348881
PAW double counting = 597701.61725392 -596070.73712895
entropy T*S EENTRO = 0.02519504
eigenvalues EBANDS = -28390.65259521
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -725.37292573 eV
energy without entropy = -725.39812077 energy(sigma->0) = -725.38132408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1526: real time 0.1526
SETDIJ: cpu time 0.0544: real time 0.0544
EDDAV: cpu time 107.0735: real time 107.1431
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.7815: real time 0.7875
MIXING: cpu time 0.0462: real time 0.0462
--------------------------------------------
LOOP: cpu time 108.1118: real time 108.1873
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.2393078E+01 (-0.1291883E+00)
number of electron 1526.0067515 magnetization
augmentation part 279.8593727 magnetization
Broyden mixing:
rms(total) = 0.36745E+02 rms(broyden)= 0.36745E+02
rms(prec ) = 0.37253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
2.4038 2.4038 1.6488 1.4006 1.4006 1.0004 1.0004 0.7564 0.7564 0.4809
0.4809 0.5981 0.5981 0.4667 0.4667 0.4476 0.4476 0.4124 0.4124 0.3417
0.3417 0.3576 0.3012 0.2298 0.2298 0.2649 0.2649 0.0494 0.2252 0.2252
0.2214 0.2214 0.1334 0.1201 0.1201 0.1985 0.0008 0.1614 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661753.54109574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.76327910
PAW double counting = 598773.91445006 -597140.35448990
entropy T*S EENTRO = 0.03420224
eigenvalues EBANDS = -28337.07900196
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -722.97984750 eV
energy without entropy = -723.01404973 energy(sigma->0) = -722.99124824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1514: real time 0.1514
SETDIJ: cpu time 0.0492: real time 0.0491
EDDAV: cpu time 100.6187: real time 100.6977
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.4671: real time 0.4793
MIXING: cpu time 0.0550: real time 0.0550
--------------------------------------------
LOOP: cpu time 101.3456: real time 101.4368
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.1112208E+02 (-0.4062781E+00)
number of electron 1526.0161174 magnetization
augmentation part 279.6842007 magnetization
Broyden mixing:
rms(total) = 0.35268E+02 rms(broyden)= 0.35268E+02
rms(prec ) = 0.35621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
2.3907 2.3907 1.6472 1.3950 1.3950 1.0055 1.0055 0.7581 0.7581 0.4809
0.4809 0.5982 0.5982 0.4667 0.4667 0.4482 0.4482 0.4053 0.4053 0.3416
0.3416 0.3566 0.0997 0.3017 0.2298 0.2298 0.2649 0.2649 0.0494 0.2249
0.2249 0.1201 0.1201 0.1334 0.2216 0.2216 0.1987 0.0008 0.1730 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661750.95006496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.78747130
PAW double counting = 593234.75502262 -591604.36926908
entropy T*S EENTRO = -0.02837482
eigenvalues EBANDS = -28325.33536139
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -711.85776762 eV
energy without entropy = -711.82939281 energy(sigma->0) = -711.84830935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1823: real time 0.1822
SETDIJ: cpu time 0.0613: real time 0.0613
EDDAV: cpu time 116.4526: real time 116.5498
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.5373: real time 0.5466
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 117.2914: real time 117.3979
eigenvalue-minimisations : 11352
total energy-change (2. order) : 0.1401506E+01 (-0.1763847E+00)
number of electron 1526.0012580 magnetization
augmentation part 279.6463864 magnetization
Broyden mixing:
rms(total) = 0.35071E+02 rms(broyden)= 0.35071E+02
rms(prec ) = 0.35409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
2.3926 2.3926 1.6460 1.3996 1.3996 1.0010 1.0010 0.7615 0.7615 0.4809
0.4809 0.6089 0.6089 0.4667 0.4667 0.2398 0.4458 0.4458 0.4153 0.4153
0.3417 0.3417 0.3572 0.3015 0.2298 0.2298 0.2650 0.2650 0.2260 0.2260
0.0494 0.2217 0.2217 0.1987 0.1201 0.1201 0.1334 0.0008 0.1749 0.1749
0.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661747.35689067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.93072243
PAW double counting = 592428.15994655 -590797.91548893
entropy T*S EENTRO = -0.03027978
eigenvalues EBANDS = -28327.52707980
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -710.45626149 eV
energy without entropy = -710.42598170 energy(sigma->0) = -710.44616823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1625: real time 0.1625
SETDIJ: cpu time 0.2332: real time 0.2331
EDDAV: cpu time 126.2519: real time 126.3239
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5758: real time 0.5827
MIXING: cpu time 0.0475: real time 0.0475
--------------------------------------------
LOOP: cpu time 127.2742: real time 127.3531
eigenvalue-minimisations : 12664
total energy-change (2. order) : 0.2606055E+00 (-0.3734145E-01)
number of electron 1526.0006633 magnetization
augmentation part 279.6260683 magnetization
Broyden mixing:
rms(total) = 0.35033E+02 rms(broyden)= 0.35033E+02
rms(prec ) = 0.35366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5274
2.3928 2.3928 1.6460 1.3998 1.3998 1.0008 1.0008 0.7615 0.7615 0.4809
0.4809 0.6092 0.6092 0.4667 0.4667 0.2472 0.4458 0.4458 0.4155 0.4155
0.3417 0.3417 0.3572 0.3015 0.2298 0.2298 0.2650 0.2650 0.2260 0.2260
0.2216 0.2216 0.1987 0.0494 0.1334 0.1201 0.1201 0.1745 0.1745 0.0008
0.0117 0.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661747.68589448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.93872431
PAW double counting = 592354.35418141 -590723.94862022
entropy T*S EENTRO = -0.03461423
eigenvalues EBANDS = -28327.10224146
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -710.19565596 eV
energy without entropy = -710.16104173 energy(sigma->0) = -710.18411789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1437: real time 0.1437
SETDIJ: cpu time 0.0501: real time 0.0500
EDDAV: cpu time 120.8999: real time 120.9703
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5214: real time 0.5367
MIXING: cpu time 0.0550: real time 0.0550
--------------------------------------------
LOOP: cpu time 121.6744: real time 121.7601
eigenvalue-minimisations : 12128
total energy-change (2. order) :-0.3444740E-01 (-0.2079996E-01)
number of electron 1526.0010461 magnetization
augmentation part 279.6145075 magnetization
Broyden mixing:
rms(total) = 0.35047E+02 rms(broyden)= 0.35047E+02
rms(prec ) = 0.35378E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
2.4185 2.4185 1.6484 1.4143 1.4143 0.9822 0.9822 0.7172 0.7620 0.7620
0.4809 0.4809 0.6435 0.6435 0.4668 0.4668 0.4500 0.4500 0.4331 0.4331
0.3415 0.3415 0.3540 0.2944 0.2944 0.3020 0.2298 0.2298 0.2656 0.2656
0.0494 0.0008 0.2257 0.2257 0.2220 0.2220 0.1201 0.1201 0.1334 0.1983
0.1875 0.1875 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661748.56371198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.95473684
PAW double counting = 592386.81146963 -590756.29683338
entropy T*S EENTRO = -0.03549823
eigenvalues EBANDS = -28326.38307495
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -710.23010336 eV
energy without entropy = -710.19460513 energy(sigma->0) = -710.21827062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1616: real time 0.1616
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 97.4092: real time 97.4724
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5296: real time 0.5407
MIXING: cpu time 0.0597: real time 0.0597
--------------------------------------------
LOOP: cpu time 98.2174: real time 98.2916
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.2265871E+00 (-0.1095886E+00)
number of electron 1526.0045693 magnetization
augmentation part 279.7357498 magnetization
Broyden mixing:
rms(total) = 0.34940E+02 rms(broyden)= 0.34940E+02
rms(prec ) = 0.35261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
2.4165 2.4165 1.6452 1.4001 1.4001 0.9961 0.9961 0.7696 0.7696 0.6141
0.6141 0.4809 0.4809 0.6342 0.6342 0.4668 0.4668 0.4460 0.4460 0.4483
0.4483 0.3417 0.3417 0.3522 0.2819 0.2819 0.3028 0.0008 0.0494 0.2298
0.2298 0.2652 0.2652 0.2220 0.2220 0.1201 0.1201 0.1334 0.2207 0.2207
0.1967 0.1881 0.1881 0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661755.55626510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.15425131
PAW double counting = 591700.61386202 -590073.28782207
entropy T*S EENTRO = -0.00302900
eigenvalues EBANDS = -28315.20732213
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -710.00351626 eV
energy without entropy = -710.00048726 energy(sigma->0) = -710.00250659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1985: real time 0.1984
SETDIJ: cpu time 0.0490: real time 0.0490
EDDAV: cpu time 99.5438: real time 99.6229
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5499: real time 0.5590
MIXING: cpu time 0.2245: real time 0.2244
--------------------------------------------
LOOP: cpu time 100.5688: real time 100.6569
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.2220150E+01 (-0.6800686E-01)
number of electron 1526.0042763 magnetization
augmentation part 279.7239002 magnetization
Broyden mixing:
rms(total) = 0.34363E+02 rms(broyden)= 0.34363E+02
rms(prec ) = 0.34651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
1.9832 1.9832 1.7869 1.4898 1.4898 1.1136 1.1136 0.9035 0.9035 0.9139
0.5963 0.5963 0.5002 0.5002 0.0653 0.4683 0.4683 0.0429 0.4090 0.4090
0.3055 0.3055 0.3640 0.3640 0.0010 0.3240 0.0639 0.2575 0.2575 0.2026
0.2026 0.1236 0.1335 0.1646 0.1646 0.2395 0.2395 0.2460 0.1917 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661747.85939293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.22494891
PAW double counting = 589537.94792807 -587911.18537083
entropy T*S EENTRO = 0.00160096
eigenvalues EBANDS = -28320.19588952
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -707.78336663 eV
energy without entropy = -707.78496760 energy(sigma->0) = -707.78390029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1720: real time 0.1720
SETDIJ: cpu time 0.0497: real time 0.0497
EDDAV: cpu time 105.6569: real time 105.7131
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5226: real time 0.5296
MIXING: cpu time 0.0566: real time 0.0566
--------------------------------------------
LOOP: cpu time 106.4612: real time 106.5243
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.2128513E+03 (-0.2635769E+02)
number of electron 1535.7250984 magnetization
augmentation part 287.8805980 magnetization
Broyden mixing:
rms(total) = 0.18113E+02 rms(broyden)= 0.18107E+02
rms(prec ) = 0.27704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
2.0088 2.0088 1.5892 1.5072 1.5072 1.1028 1.1028 0.9180 0.9180 0.8020
0.6242 0.6242 0.5019 0.5019 0.1031 0.1031 0.4749 0.4749 0.3007 0.3007
0.4238 0.3748 0.3748 0.0010 0.0627 0.0627 0.3497 0.3497 0.2552 0.2552
0.2510 0.2510 0.2630 0.1010 0.1327 0.1514 0.1514 0.1929 0.1929 0.2152
0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661701.56699984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.14659572
PAW double counting = 529002.22937270 -527396.95511787
entropy T*S EENTRO = 0.00516744
eigenvalues EBANDS = -28562.77653682
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -920.63470996 eV
energy without entropy = -920.63987741 energy(sigma->0) = -920.63643245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1837: real time 0.1837
SETDIJ: cpu time 0.0683: real time 0.0682
EDDAV: cpu time 109.9844: real time 110.0601
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5317: real time 0.5388
MIXING: cpu time 0.0538: real time 0.0538
--------------------------------------------
LOOP: cpu time 110.8263: real time 110.9090
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.1622543E+05 (-0.1582715E+05)
number of electron 1543.3130829 magnetization
augmentation part 289.2409444 magnetization
Broyden mixing:
rms(total) = 0.18052E+02 rms(broyden)= 0.18050E+02
rms(prec ) = 0.27348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
2.0214 2.0214 1.4808 1.4808 1.4105 1.0996 1.0996 0.9355 0.9355 0.8934
0.6185 0.6185 0.5018 0.5018 0.1261 0.1261 0.4745 0.4745 0.3058 0.3058
0.3699 0.3699 0.3959 0.3607 0.3607 0.0008 0.0521 0.0521 0.0455 0.2545
0.2545 0.2517 0.2517 0.2627 0.1108 0.1332 0.1588 0.1588 0.1917 0.1917
0.2125 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661807.08428459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7211.29608194
PAW double counting = 529686.75305851 -528074.08662068
entropy T*S EENTRO = -0.01315404
eigenvalues EBANDS = -44724.21083958
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17146.06294975 eV
energy without entropy = -17146.04979570 energy(sigma->0) = -17146.05856507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.1761: real time 0.1761
EDDAV: cpu time 118.7881: real time 118.8430
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5514: real time 0.5599
MIXING: cpu time 0.0575: real time 0.0575
--------------------------------------------
LOOP: cpu time 119.7940: real time 119.8573
eigenvalue-minimisations : 11860
total energy-change (2. order) :-0.3214453E+07 (-0.3199348E+07)
number of electron 1537.0057474 magnetization
augmentation part 281.8765123 magnetization
Broyden mixing:
rms(total) = 0.20910E+02 rms(broyden)= 0.20905E+02
rms(prec ) = 0.30006E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5139
2.0235 2.0235 1.4636 1.4636 1.4002 1.0999 1.0999 0.9388 0.9388 0.8983
0.6217 0.6217 0.5013 0.5013 0.1304 0.1304 0.4739 0.4739 0.3065 0.3065
0.3687 0.3687 0.3851 0.3851 0.3528 0.0057 0.0009 0.0509 0.0509 0.0545
0.2556 0.2556 0.2506 0.2506 0.2623 0.1146 0.1332 0.1607 0.1607 0.1933
0.1933 0.2121 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661820.34908693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.79741935
PAW double counting = 529448.24544681 -527833.75197255
entropy T*S EENTRO = -0.07760831
eigenvalues EBANDS = -3259191.30107117
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3231599.15406410 eV
energy without entropy = -3231599.07645579 energy(sigma->0) = -3231599.12819466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1733: real time 0.1732
SETDIJ: cpu time 0.0709: real time 0.0708
EDDAV: cpu time 111.0447: real time 111.1066
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.5297: real time 0.5426
MIXING: cpu time 0.0657: real time 0.0658
--------------------------------------------
LOOP: cpu time 111.8896: real time 111.9643
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.6757650E+08 (-0.6290273E+08)
number of electron 1544.2953991 magnetization
augmentation part 284.5190868 magnetization
Broyden mixing:
rms(total) = 0.24582E+02 rms(broyden)= 0.24575E+02
rms(prec ) = 0.33737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5020
2.0262 2.0262 1.4598 1.4598 1.4574 1.1031 1.1031 0.9383 0.9383 0.8469
0.6207 0.6207 0.4988 0.4988 0.4903 0.4903 0.1113 0.1113 0.3103 0.3103
0.3682 0.3682 0.3757 0.3652 0.3652 0.0140 0.0006 0.0045 0.0501 0.0501
0.0477 0.2551 0.2551 0.2502 0.2502 0.2635 0.1151 0.1332 0.1603 0.1603
0.1941 0.1941 0.2140 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661822.65700251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.15206943
PAW double counting = 529449.07762359 -527834.56356983
entropy T*S EENTRO = -0.04045640
eigenvalues EBANDS = -70835667.35221019
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70808098.10073721 eV
energy without entropy =-70808098.06028081 energy(sigma->0) =-70808098.08725175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1546: real time 0.1546
SETDIJ: cpu time 0.0585: real time 0.0585
EDDAV: cpu time 98.3843: real time 98.4583
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.7185: real time 0.7284
MIXING: cpu time 0.0681: real time 0.0681
--------------------------------------------
LOOP: cpu time 99.3871: real time 99.4710
eigenvalue-minimisations : 9136
total energy-change (2. order) : 0.7013866E+08 (-0.2363030E+06)
number of electron 1487.3284392 magnetization
augmentation part 270.3671206 magnetization
Broyden mixing:
rms(total) = 0.26682E+02 rms(broyden)= 0.26655E+02
rms(prec ) = 0.36156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5135
2.4462 2.0523 1.4494 1.4494 1.3683 1.3683 0.8994 0.8994 0.6916 0.6916
0.5543 0.5543 0.5409 0.5409 0.1551 0.3778 0.3778 0.3750 0.3750 0.1109
0.1109 0.0101 0.0101 0.0056 0.0471 0.0471 0.0507 0.2473 0.2473 0.3449
0.3027 0.1230 0.1375 0.1578 0.2575 0.2575 0.2192 0.2192 0.2279 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -661806.89858233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.47628146
PAW double counting = 529306.39675415 -527691.72331311
entropy T*S EENTRO = -0.01227663
eigenvalues EBANDS = -697052.37045803
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -669442.84878579 eV
energy without entropy = -669442.83650916 energy(sigma->0) = -669442.84469358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1512: real time 0.1511
SETDIJ: cpu time 0.0756: real time 0.0756
EDDAV: cpu time 93.9062: real time 93.9670
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5517: real time 0.5607
MIXING: cpu time 0.0976: real time 0.0976
--------------------------------------------
LOOP: cpu time 94.7859: real time 94.8556
eigenvalue-minimisations : 8616
total energy-change (2. order) :-0.1268918E+05 (-0.4068123E+05)
number of electron 1449.9493805 magnetization
augmentation part 250.0361039 magnetization
Broyden mixing:
rms(total) = 0.32274E+02 rms(broyden)= 0.32262E+02
rms(prec ) = 0.40236E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5106
2.4454 2.0503 1.4301 1.4301 1.4596 1.4596 0.8781 0.8781 0.6784 0.6784
0.5692 0.5692 0.5412 0.5412 0.3832 0.3832 0.3894 0.3894 0.0617 0.1208
0.1208 0.3741 0.2588 0.2588 0.0099 0.0099 0.0068 0.0461 0.0461 0.0584
0.2906 0.2906 0.2590 0.2590 0.1210 0.1305 0.1606 0.2438 0.2126 0.2126
0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662999.16803788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7097.58187818
PAW double counting = 495051.96992316 -493391.96568908
entropy T*S EENTRO = -0.00463909
eigenvalues EBANDS = -708451.72702676
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -682132.03078277 eV
energy without entropy = -682132.02614368 energy(sigma->0) = -682132.02923641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1370: real time 0.1370
SETDIJ: cpu time 0.0503: real time 0.0503
EDDAV: cpu time 103.6145: real time 103.6794
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.4971: real time 0.5087
MIXING: cpu time 0.0547: real time 0.0546
--------------------------------------------
LOOP: cpu time 104.3589: real time 104.4353
eigenvalue-minimisations : 9928
total energy-change (2. order) :-0.1359920E+09 (-0.8981101E+07)
number of electron 1425.1375625 magnetization
augmentation part 240.2011991 magnetization
Broyden mixing:
rms(total) = 0.62083E+02 rms(broyden)= 0.62076E+02
rms(prec ) = 0.67410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4969
2.4453 2.0254 1.4295 1.4295 1.4581 1.4581 0.8313 0.8313 0.6968 0.6968
0.5563 0.5563 0.5427 0.5427 0.1047 0.3830 0.3830 0.3792 0.3792 0.1114
0.1114 0.3781 0.2668 0.2668 0.0211 0.0106 0.0106 0.0052 0.0480 0.0480
0.0513 0.2688 0.2688 0.2883 0.2883 0.1202 0.1306 0.1594 0.2104 0.2104
0.2413 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662554.21963064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6987.58251188
PAW double counting = 491710.18787985 -490025.72046182
entropy T*S EENTRO = -0.03602279
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1635: real time 0.1635
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 87.1826: real time 87.2562
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.3928: real time 0.4028
MIXING: cpu time 0.0772: real time 0.0773
--------------------------------------------
LOOP: cpu time 87.8690: real time 87.9525
eigenvalue-minimisations : 10500
total energy-change (2. order) : 0.1279066E+09 (-0.1206275E+05)
number of electron 1366.8393801 magnetization
augmentation part 234.6319953 magnetization
Broyden mixing:
rms(total) = 0.74252E+02 rms(broyden)= 0.74236E+02
rms(prec ) = 0.79330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4863
2.4456 2.0231 1.4337 1.4337 1.4546 1.4546 0.8230 0.8230 0.6971 0.6971
0.5565 0.5565 0.5421 0.5421 0.1059 0.3831 0.3831 0.3807 0.3807 0.1129
0.1129 0.3767 0.2707 0.2707 0.0336 0.0336 0.0099 0.0099 0.0065 0.0460
0.0460 0.0526 0.2696 0.2696 0.2872 0.2872 0.1207 0.1308 0.1590 0.2124
0.2124 0.2240 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662522.54011844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6919.82684357
PAW double counting = 490640.09469274 -488953.20359557
entropy T*S EENTRO = -0.00744693
eigenvalues EBANDS = -8794157.13252444
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8767511.67934036 eV
energy without entropy = -8767511.67189344 energy(sigma->0) = -8767511.67685805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.2230: real time 0.2230
SETDIJ: cpu time 0.0683: real time 0.0683
EDDAV: cpu time 55.1315: real time 55.2155
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.3562: real time 0.3649
MIXING: cpu time 0.1331: real time 0.1331
--------------------------------------------
LOOP: cpu time 55.9188: real time 56.0115
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.1123463E+09 (-0.1199387E+09)
number of electron 1346.2485675 magnetization
augmentation part 232.6712835 magnetization
Broyden mixing:
rms(total) = 0.83005E+02 rms(broyden)= 0.83001E+02
rms(prec ) = 0.87424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4765
2.4450 2.0225 1.4331 1.4331 1.4537 1.4537 0.8215 0.8215 0.6982 0.6982
0.5544 0.5544 0.5459 0.5459 0.3823 0.3823 0.3804 0.3804 0.1076 0.3737
0.2715 0.2715 0.1124 0.1124 0.0339 0.0500 0.0500 0.0097 0.0097 0.0065
0.0471 0.0484 0.0484 0.2696 0.2696 0.2861 0.2861 0.1196 0.1304 0.1588
0.2109 0.2109 0.2265 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662568.19992051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6762.01767594
PAW double counting = 491628.04050766 -489941.82009317
entropy T*S EENTRO = -0.02278378
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.2800: real time 0.2800
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 39.6027: real time 39.7239
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 39.9681: real time 40.0892
eigenvalue-minimisations : 10464
total energy-change (2. order) : 0.1057347E+09 (-0.1007022E+08)
number of electron 1346.2485675 magnetization
augmentation part 232.6712835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 468974.81079816
-Hartree energ DENC = -662523.50676675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6706.09227693
PAW double counting = 492594.77098773 -490914.84345601
entropy T*S EENTRO = -0.05725260
eigenvalues EBANDS = -15405544.61779641
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15379120.87919840 eV
energy without entropy =-15379120.82194581 energy(sigma->0) =-15379120.86011420
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -71.8539 2 -73.2902 3 -74.9816 4 -74.0015 5 -74.2129
6 -75.5604 7 -75.7829 8 -71.6901 9 -73.5391 10 -76.1492
11 -75.7665 12 -72.3385 13 -72.6692 14 -74.0338 15 -72.7345
16 -74.2072 17 -73.4972 18 -75.8706 19 -76.2142 20 -72.7612
21 -73.3492 22 -76.6846 23 -76.3091 24 -74.0051 25 -73.5221
26 -77.9919 27 -74.4878 28 -74.1964 29 -73.4457 30 -74.5944
31 -85.0079 32 -72.9098 33 -73.3543 34 -82.3072 35 -73.2660
36 -74.6917 37 -72.6899 38 -71.6312 39 -74.8837 40 -73.5059
41 -74.6169 42 -74.7226 43 -87.6896 44 -72.7341 45 -74.5319
46 -75.6702 47 -74.1089 48 -74.1496 49 -73.7530 50 -72.9240
51 -75.1395 52 -74.2508 53 -74.8300 54 -74.9359 55 -74.9480
56 -70.4869 57 -72.5665 58 -75.7090 59 -77.1890 60 -73.4471
61 -73.7358 62 -79.4474 63 -74.8914 64 -73.7953 65 -74.7007
66 -75.7791 67 -95.9682 68 -71.4954 69 -73.6551 70 -76.0869
71 -75.0794 72 -74.8086 73 -73.1637 74 -75.0121 75 -74.9542
76 -73.1924 77 -73.3662 78 -75.5128 79 -74.8577 80 -72.5627
81 -72.0363 82 -75.4169 83 -76.0970 84 -74.3638 85 -72.4858
86 -71.9666 87 -74.6459 88 -73.6616 89 -73.5837 90 -74.6266
91 -77.6763 92 -73.9098 93 -73.0775 94 -75.3722 95 -75.2138
96 -74.0531 97 -72.3448 98 -76.4326 99 -74.4795 100 -73.4057
101 -74.0475 102 -75.1882 103 -76.0206 104 -72.4131 105 -73.0073
106 -75.7398 107 -76.3450 108 -76.1435 109-101.1521
E-fermi : 6.1239 XC(G=0): -8.2303 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
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9 ********** 2.00000
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.3040: real time 0.3107
FORLOC: cpu time 0.1901: real time 0.1902
FORNL : cpu time 2.7895: real time 2.7941
STRESS: cpu time 8.4147: real time 8.4291
FORCOR: cpu time 0.4447: real time 0.4447
FORHAR: cpu time 0.2375: real time 0.2375
MIXING: cpu time 0.1067: real time 0.1067
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8581.08345 8581.08345 8581.08345
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n-local************************************************496829.61650************
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ************************************************************ 497971.1880968-601642.6437851
in kB ************************************************************ 313816.9014251-379149.7073544
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 242.68
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-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.916E+03 -.142E+04 0.597E+05 0.159E-11 -.966E-12 0.182E-11 0.458E+06 -.154E+07 -.133E+07 -.816E+03 0.123E+04 -.594E+05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77856 0.78749 5.77684 1790.082344 994.561133 25552.023769
4.08983 4.43880 24.06435 97824.915146 -8704.152399 67461.745347
0.77856 0.78749 15.17360 -23557.073763 32589.855787 31529.306987
2.34467 2.35360 13.60749 -9591.558567 11734.374342 4263.143933
0.77856 0.78749 12.04138 -14694.211801 13795.818570 -19299.112439
2.34467 2.35360 16.73971 -51854.559742 22772.474852 22709.583907
1.14356 0.45399 20.59558 23751.074081 -22366.265097 79439.365920
2.34467 2.35360 7.34304 -13180.734260 -7929.644892 32364.563007
0.77856 0.78749 8.90917 -6775.815447 17319.942281 21139.362879
2.34467 2.35360 19.87193 7132.965182 15374.553264 29713.179573
0.77856 0.78749 18.30582 8072.049312 17052.811994 -41147.496329
2.34467 2.35360 10.47528 -22065.965611 13356.400341 -22689.251990
0.77856 3.91971 5.77684 -31266.973720 21034.807359 -2714.774360
2.61063 5.38033 23.35911 25737.335434 90875.300973 -3201.268702
0.77856 3.91971 15.17360 -37588.178470 40398.305226 54100.661375
2.34467 5.48582 13.60749 4675.118165 26662.691463 5264.461341
0.77856 3.91971 12.04138 -1682.359435 17553.915576 13103.460141
2.34467 5.48582 16.73971 10013.857907 17408.783415 48525.798765
0.77644 3.55002 21.18614 -4522.063822 41188.518126 88.369471
2.34467 5.48582 7.34304 23257.540311 13885.043750 28544.690318
0.77856 3.91971 8.90917 9682.713361 39736.894388 27239.257662
2.34467 5.48582 19.87193 9176.260550 5003.274238 10519.240389
0.77856 3.91971 18.30582 11726.591400 15666.810873 40132.610012
2.34467 5.48582 10.47528 394.740968 6524.823138 3481.043292
0.77856 7.05193 5.77684 -6160.040458 14540.919120 16660.193704
4.13359 6.80802 26.65050 13112.755583 21154.256901 19743.964363
0.77856 7.05193 15.17360 -19507.873065 8417.081724 11164.085758
2.34467 8.61804 13.60749 -11541.474357 9564.776852 11179.741264
0.77856 7.05193 12.04138 842.576586 14586.971122 22471.305955
2.34467 8.61804 16.73971 48234.947352 6140.331040 -60625.929510
1.74751 7.89883 20.89223 -395235.465038-655873.789785 -54013.811991
2.34467 8.61804 7.34304 -7960.830464 28523.505534 -8360.364720
0.77856 7.05193 8.90917 3346.261544 19621.763542 3959.165837
2.34467 8.61804 19.87193 -122826.469820-209534.433890-511073.491615
0.77856 7.05193 18.30582 36893.981757 -27335.484527 1746.848417
2.34467 8.61804 10.47528 9251.150940 -4807.818531 4372.234422
3.91078 0.78749 5.77684 7316.928203 23299.524146 14459.834743
4.40685 2.15107 23.48862 -32190.712368 10252.531667 -10802.691057
3.91078 0.78749 15.17360 -21973.442803 -30606.843324 -3725.092392
5.47689 2.35360 13.60749 -3135.292086 10983.325872 7728.273906
3.91078 0.78749 12.04138 -17619.167766 32637.589194 2968.588076
5.47689 2.35360 16.73971 -42717.811400 56687.490696 41685.322919
3.06872 9.20016 20.87547 1036236.812191 349756.239381-145871.710396
5.47689 2.35360 7.34304 -16508.493218 42560.518989 93671.070150
3.91078 0.78749 8.90917 35885.991051 21745.465493 13557.368348
5.47689 2.35360 19.87193 -30165.848084 12239.787181 77588.576517
3.91078 0.78749 18.30582 87732.185924-136521.467308-168982.400346
5.47689 2.35360 10.47528 915.147289 9732.468895 13989.452642
3.91078 3.91971 5.77684 -17701.896905 19367.822819 15451.109190
2.99304 8.01322 22.30689 -30868.306156 11471.646789-100112.361984
3.91078 3.91971 15.17360 73.190350 6383.588793 5560.670132
5.47689 5.48582 13.60749 1118.762489 18125.390391 6065.019778
3.91078 3.91971 12.04138 -20064.083543 3749.153532 15910.036523
5.47689 5.48582 16.73971 -17930.253203 19239.672516 -14842.350549
4.30446 4.16265 21.31711 -501923.990282-514997.138983 4498.707663
5.47689 5.48582 7.34304 4089.025124 32268.631199 -205.869617
3.91078 3.91971 8.90917 10432.058764 45954.409959 -35536.291867
5.47689 5.48582 19.87193 47645.160743 145256.357990 -94642.017188
3.91078 3.91971 18.30582 -4420.597123 23138.060151 11134.702442
5.47689 5.48582 10.47528 -6433.299440 31851.001993 31098.035753
3.91078 7.05193 5.77684 -4115.549188 -67249.984414 -58315.459176
5.57953 8.33599 23.35207 -35874.440278 51912.740636 27279.240506
3.91078 7.05193 15.17360 9934.244070-101977.851207 33797.829461
5.47689 8.61804 13.60749 -10274.427042 15951.026458 8825.421510
3.91078 7.05193 12.04138 -41485.712131 -11778.729212 -91419.767990
5.47689 8.61804 16.73971 -830.375286 74183.205514 -51379.218202
2.09903 8.93270 21.28569 -24273.940159-209629.209312-367616.797493
5.47689 8.61804 7.34304 3606.030752 -9377.988597 -4756.417542
3.91078 7.05193 8.90917 -6274.497171 14918.054069 46366.159725
5.47689 8.61804 19.87193 -44403.413864 -42378.329028 4529.656731
3.91078 7.05193 18.30582 -155488.646921 18056.859760 -65216.686876
5.47689 8.61804 10.47528 73006.290077 43081.671351 39900.102012
7.04300 0.78749 5.77684 14696.586627 28441.725439 6869.175175
5.88549 5.02897 25.14079 -188278.127155 231924.205281-161529.935604
7.04300 0.78749 15.17360 -7542.191913 -18949.263726 11006.713487
8.60911 2.35360 13.60749 -18812.100174 -4484.732094 1020.330699
7.04300 0.78749 12.04138 -13509.174318 15320.434498 17648.852155
8.60911 2.35360 16.73971 -10804.674929 -15742.539833 7502.476352
7.41732 0.78624 21.18716 -34657.351789 12858.021051 44557.888378
8.60911 2.35360 7.34304 -4882.383127 11557.593637 20381.716507
7.04300 0.78749 8.90917 -11044.528363 11065.975669 5800.126442
8.60911 2.35360 19.87193 -17346.152733 -27732.549990 33941.313748
7.04300 0.78749 18.30582 -32691.046808 11390.241195 25301.530162
8.60911 2.35360 10.47528 21481.737481 -22652.315855 17627.716403
7.04300 3.91971 5.77684 1804.926760 -3098.492745 10402.223448
8.78575 6.54826 23.49842 -6565.503954 2232.070100 6910.257853
7.04300 3.91971 15.17360 39360.693589 22583.635525 -68462.088258
8.60911 5.48582 13.60749 2772.748999 16812.972287 17306.926882
7.04300 3.91971 12.04138 3969.859692 4429.713072 9453.410721
8.60911 5.48582 16.73971 -25605.303764 14230.251057 -24470.670990
7.07965 3.87974 22.25077 -18222.754891 -9896.953155 16459.514153
8.60911 5.48582 7.34304 8776.741129 28973.703364 20491.074412
7.04300 3.91971 8.90917 6649.286806 16180.744495 -2003.917914
8.60911 5.48582 19.87193 -20579.845498 -1261.672450 55540.415127
7.04300 3.91971 18.30582 37002.689399 -5520.771958 802.456598
8.60911 5.48582 10.47528 -6213.912870 11249.367451 -5900.540275
7.04300 7.05193 5.77684 -10358.917333 -40370.189673 13785.371618
6.48618 6.90917 24.05927 13283.278586 9958.888796 22999.447105
7.04300 7.05193 15.17360 -7670.178553 37451.610081 10063.180426
8.60911 8.61804 13.60749 -666.782940 15055.774793 21204.604728
7.04300 7.05193 12.04138 -9904.306936 27777.062109 6894.805358
8.60911 8.61804 16.73971 1194.437407 77302.171691 4787.188071
6.80757 6.66639 21.32079 38864.691801 10015.525548 53565.429203
8.60911 8.61804 7.34304 -23777.815356 3871.900636 -16443.874377
7.04300 7.05193 8.90917 8144.154394 2289.581223 21345.741869
8.60911 8.61804 19.87193 -6929.934536 -5699.613725 -22371.882241
7.04300 7.05193 18.30582 48982.065613 -95548.564618 148622.757328
8.60911 8.61804 10.47528 -41001.183229 127887.487062-115763.148644
1.01556 0.54937 23.81779 473857.372193-187117.668092 568669.461695
-----------------------------------------------------------------------------------
total drift: 458521.913783****************************
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -15379120.8791984022 eV
energy without entropy=-15379120.8219458051 energy(sigma->0) =-15379120.86011420
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3824: real time 0.3824
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7774.4759: real time 7779.1467
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 2.187 3.322 0.539 6.047
2 2.563 4.241 1.228 8.031
3 3.745 3.522 1.157 8.424
4 2.036 3.127 0.990 6.154
5 1.695 3.073 1.008 5.776
6 2.393 3.807 1.450 7.651
7 2.563 5.559 2.526 10.647
8 6.334 3.201 0.457 9.991
9 6.083 3.034 0.659 9.776
10 2.266 4.005 1.399 7.671
11 2.496 4.080 1.343 7.919
12 7.612 3.069 0.664 11.345
13 2.271 2.963 0.609 5.843
14 5.387 6.538 1.164 13.089
15 13.181 3.177 1.073 17.431
16 1.894 3.071 1.141 6.106
17 2.143 3.111 0.887 6.141
18 4.293 3.893 1.336 9.521
19 2.239 3.582 1.412 7.233
20 4.054 3.603 0.581 8.237
21 2.895 3.196 0.622 6.713
22 2.371 3.866 1.510 7.747
23 2.379 3.671 1.359 7.409
24 6.766 3.226 0.770 10.762
25 2.220 3.300 0.685 6.205
26 4.161 4.805 1.187 10.153
27 7.401 3.200 1.024 11.625
28 1.997 3.017 0.990 6.004
29 2.351 3.046 0.802 6.198
30 7.465 3.783 1.139 12.388
31 9.327 12.795 6.435 28.557
32 3.802 3.289 0.545 7.635
33 2.397 3.694 0.693 6.784
34 5.758 10.669 6.727 23.154
35 17.933 3.438 1.289 22.660
36 3.518 3.137 1.006 7.661
37 2.701 3.246 0.580 6.526
38 2.606 4.324 0.898 7.828
39 4.311 3.484 1.125 8.920
40 2.303 2.990 0.929 6.221
41 2.254 2.960 0.983 6.197
42 10.363 3.962 1.238 15.564
43 7.268 11.864 6.807 25.940
44 4.683 3.666 0.473 8.821
45 8.564 3.291 0.803 12.657
46 2.392 3.559 1.217 7.168
47 22.720 3.536 1.116 27.372
48 2.472 3.057 0.912 6.442
49 3.087 3.369 0.601 7.058
50 2.988 5.213 2.186 10.386
51 2.733 3.221 1.235 7.189
52 2.032 3.100 0.993 6.126
53 1.801 3.119 1.035 5.955
54 9.690 3.352 1.267 14.310
55 5.009 12.197 1.060 18.266
56 3.728 3.383 0.370 7.480
57 6.200 3.137 0.499 9.836
58 3.245 4.814 1.263 9.322
59 2.415 4.764 1.585 8.764
60 3.168 2.966 0.731 6.865
61 11.814 3.527 0.606 15.947
62 3.653 5.917 2.004 11.574
63 9.541 3.118 1.134 13.793
64 2.015 2.952 0.951 5.918
65 2.578 3.209 0.996 6.783
66 7.371 3.686 1.366 12.423
67 4.855 22.135 12.545 39.535
68 3.986 4.060 0.465 8.510
69 4.432 3.173 0.589 8.193
70 6.675 3.700 1.470 11.845
71 24.113 4.154 1.406 29.674
72 3.915 3.258 1.031 8.203
73 6.726 7.090 0.543 14.359
74 7.128 8.755 1.391 17.274
75 4.454 3.293 1.269 9.016
76 1.746 3.021 0.797 5.564
77 2.527 3.026 0.794 6.347
78 2.211 3.910 1.332 7.453
79 6.084 3.383 1.130 10.597
80 2.613 3.958 0.498 7.069
81 2.349 3.231 0.589 6.168
82 2.651 3.447 1.247 7.344
83 2.692 3.685 1.342 7.719
84 2.572 3.081 0.899 6.552
85 1.894 3.903 0.580 6.376
86 2.881 4.930 0.893 8.703
87 5.659 3.160 1.031 9.851
88 2.068 3.126 0.909 6.102
89 2.118 3.077 0.875 6.069
90 9.363 3.426 1.252 14.041
91 3.588 4.026 1.623 9.236
92 2.223 3.197 0.593 6.014
93 6.210 3.252 0.587 10.049
94 3.201 3.479 1.183 7.862
95 18.897 3.276 1.321 23.494
96 4.787 3.257 0.907 8.951
97 6.180 3.461 0.588 10.228
98 2.991 4.327 1.643 8.961
99 5.355 3.160 1.188 9.703
100 2.030 2.983 1.001 6.014
101 2.069 3.068 0.958 6.095
102 10.975 3.700 1.161 15.836
103 5.539 4.265 1.460 11.263
104 5.526 3.756 0.487 9.769
105 2.322 3.182 0.593 6.097
106 3.147 3.839 1.477 8.463
107 8.191 3.908 1.570 13.669
108 10.198 3.483 1.464 15.145
109 0.479 0.422 14.459 15.360
--------------------------------------------------
tot 535.50 447.11 154.51 1137.12
total amount of memory used by VASP MPI-rank0 436001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22848. 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): 7918.199
User time (sec): 6685.736
System time (sec): 1232.464
Elapsed time (sec): 7944.955
Maximum memory used (kb): 906564.
Average memory used (kb): 0.
Minor page faults: 750885
Major page faults: 0
Voluntary context switches: 101463