vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 22:04:31
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.249 0.246 0.812- 7 2.65 38 2.69 19 2.93
3 0.083 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.249 0.251 0.473- 5 2.71 41 2.71 17 2.71 53 2.71 3 2.71 39 2.71 51 2.71 15 2.71
5 0.083 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.249 0.251 0.581- 3 2.71 39 2.71 15 2.71 51 2.71 47 2.71 11 2.71 23 2.71 59 2.71
7 0.200 0.975 0.831- 26 1.82 2 2.65 98 2.76 109 3.23
8 0.249 0.251 0.255- 9 2.71 45 2.71 21 2.71 57 2.71 1 2.71 37 2.71 49 2.71 13 2.71
9 0.083 0.084 0.309- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.249 0.251 0.690- 43 2.04 19 2.57 11 2.71 47 2.71 23 2.71 59 2.71 55 3.07
11 0.083 0.084 0.636- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71
12 0.249 0.251 0.364- 9 2.71 45 2.71 21 2.71 57 2.71 5 2.71 41 2.71 53 2.71 17 2.71
13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.313 0.600 0.821- 50 2.20 26 2.46 55 3.04
15 0.083 0.417 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.249 0.584 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.050 0.351 0.742- 82 2.16 10 2.57 67 2.87 94 2.93 2 2.93 79 3.10
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71
21 0.083 0.417 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.249 0.584 0.690- 23 2.71 59 2.71 35 2.71 71 2.71 55 2.74 31 2.86
23 0.083 0.417 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.083 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.314 0.853 0.799- 7 1.82 62 2.44 14 2.46 50 2.52
27 0.083 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.917 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.083 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.001 0.738 0.718- 94 1.84 106 2.02 35 2.48 86 2.68 103 2.75 22 2.86 34 2.98
32 0.249 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.083 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.917 0.690- 11 2.71 47 2.71 35 2.71 71 2.71 43 2.94 31 2.98
35 0.083 0.751 0.636- 31 2.48 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71
30 2.71
36 0.249 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.533 0.226 0.801- 43 2.65 2 2.69 55 2.82 67 3.02
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 0.251 0.473- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.427 0.161 0.718- 46 1.87 10 2.04 47 2.48 38 2.65 55 2.80 70 2.83 34 2.94
44 0.583 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.251 0.690- 43 1.87 91 2.25 55 2.63 47 2.71 59 2.71 83 2.71 95 2.71 79 2.94
47 0.416 0.084 0.636- 43 2.48 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71
6 2.71
48 0.583 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.504 0.670 0.783- 62 2.11 14 2.20 103 2.39 55 2.45 26 2.52 58 2.89
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 16 2.71 40 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 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.458 0.450 0.740- 58 2.24 50 2.45 46 2.63 22 2.74 43 2.80 38 2.82 91 2.97 59 3.04
14 3.04 10 3.07
56 0.583 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.416 0.417 0.309- 60 2.71 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.583 0.584 0.690- 91 1.99 55 2.24 103 2.27 59 2.71 95 2.71 71 2.71 107 2.71 50 2.89
59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71
55 3.04
60 0.583 0.584 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 2.71 101 2.71
61 0.416 0.751 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.564 0.853 0.821- 50 2.11 26 2.44 103 3.04
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71
64 0.583 0.917 0.473- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.833 0.337 0.811- 19 2.87 79 2.89 86 2.91 38 3.02 109 3.03
68 0.583 0.917 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.583 0.917 0.690- 47 2.71 83 2.71 71 2.71 107 2.71 103 2.75 43 2.83
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
72 0.583 0.917 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.749 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.726 0.444 0.910-
75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.473- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.818 0.117 0.741- 82 2.15 106 2.56 67 2.89 98 2.92 46 2.94 19 3.10
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 79 2.15 19 2.16 91 2.44 11 2.71 23 2.71 83 2.71 95 2.71
83 0.749 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71
85 0.749 0.417 0.201- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.933 0.628 0.800- 31 2.68 98 2.71 103 2.76 67 2.91
87 0.749 0.417 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.473- 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 0.749 0.417 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.734 0.436 0.690- 95 1.57 58 1.99 94 2.20 46 2.25 82 2.44 103 2.96 55 2.97
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 0.749 0.417 0.309- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 31 1.84 91 2.20 103 2.64 23 2.71 95 2.71 35 2.71 107 2.71 19 2.93
95 0.749 0.417 0.636- 91 1.57 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71
78 2.71
96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.749 0.751 0.201- 56 2.71 92 2.71 68 2.71 104 2.71
98 0.919 0.914 0.811- 86 2.71 7 2.76 79 2.92
99 0.749 0.751 0.527- 54 2.71 90 2.71 66 2.71 102 2.71 52 2.71 88 2.71 100 2.71 64 2.71
100 0.916 0.917 0.473- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 52 2.71 88 2.71 64 2.71 100 2.71 96 2.71 60 2.71 72 2.71 108 2.71
102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.718 0.709 0.741- 58 2.27 50 2.39 94 2.64 70 2.75 31 2.75 86 2.76 91 2.96 62 3.04
107 3.06 106 3.06
104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 96 2.71 72 2.71 108 2.71 56 2.71 92 2.71 104 2.71 68 2.71
106 0.916 0.917 0.690- 31 2.02 79 2.56 11 2.71 83 2.71 35 2.71 107 2.71 103 3.06
107 0.749 0.751 0.636- 58 2.71 94 2.71 70 2.71 106 2.71 54 2.71 90 2.71 102 2.71 66 2.71
103 3.06
108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.987 0.180 0.888- 67 3.03 7 3.23
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)
0.082759160 0.083899830 0.200589110
0.249318100 0.246458220 0.812073100
0.082759160 0.083899830 0.526941360
0.249425830 0.250566500 0.472549940
0.082759160 0.083899830 0.418158530
0.249425830 0.250566500 0.581332770
0.199692860 0.974566390 0.830770540
0.249425830 0.250566500 0.254983650
0.082759160 0.083899830 0.309375700
0.249425830 0.250566500 0.690115600
0.082759160 0.083899830 0.635724190
0.249425830 0.250566500 0.363767110
0.082759160 0.417233170 0.200589110
0.312564980 0.599720960 0.820567000
0.082759160 0.417233170 0.526941360
0.249425830 0.583899830 0.472549940
0.082759160 0.417233170 0.418158530
0.249425830 0.583899830 0.581332770
0.050021780 0.351011110 0.741567350
0.249425830 0.583899830 0.254983650
0.082759160 0.417233170 0.309375700
0.249425830 0.583899830 0.690115600
0.082759160 0.417233170 0.635724190
0.249425830 0.583899830 0.363767110
0.082759160 0.750566500 0.200589110
0.314255860 0.853139350 0.798500600
0.082759160 0.750566500 0.526941360
0.249425830 0.917233170 0.472549940
0.082759160 0.750566500 0.418158530
0.249425830 0.917233170 0.581332770
0.001398050 0.738163500 0.717600590
0.249425830 0.917233170 0.254983650
0.082759160 0.750566500 0.309375700
0.249425830 0.917233170 0.690115600
0.082759160 0.750566500 0.635724190
0.249425830 0.917233170 0.363767110
0.416092500 0.083899830 0.200589110
0.532825270 0.226158370 0.800528350
0.416092500 0.083899830 0.526941360
0.582759160 0.250566500 0.472549940
0.416092500 0.083899830 0.418158530
0.582759160 0.250566500 0.581332770
0.427402650 0.160720280 0.717884960
0.582759160 0.250566500 0.254983650
0.416092500 0.083899830 0.309375700
0.582759160 0.250566500 0.690115600
0.416092500 0.083899830 0.635724190
0.582759160 0.250566500 0.363767110
0.416092500 0.417233170 0.200589110
0.503722920 0.669717080 0.783157260
0.416092500 0.417233170 0.526941360
0.582759160 0.583899830 0.472549940
0.416092500 0.417233170 0.418158530
0.582759160 0.583899830 0.581332770
0.458093920 0.449842780 0.739861740
0.582759160 0.583899830 0.254983650
0.416092500 0.417233170 0.309375700
0.582759160 0.583899830 0.690115600
0.416092500 0.417233170 0.635724190
0.582759160 0.583899830 0.363767110
0.416092500 0.750566500 0.200589110
0.564402170 0.853181930 0.820685720
0.416092500 0.750566500 0.526941360
0.582759160 0.917233170 0.472549940
0.416092500 0.750566500 0.418158530
0.582759160 0.917233170 0.581332770
0.832836350 0.336718370 0.811365280
0.582759160 0.917233170 0.254983650
0.416092500 0.750566500 0.309375700
0.582759160 0.917233170 0.690115600
0.416092500 0.750566500 0.635724190
0.582759160 0.917233170 0.363767110
0.749425830 0.083899830 0.200589110
0.726440410 0.444321990 0.910378560
0.749425830 0.083899830 0.526941360
0.916092500 0.250566500 0.472549940
0.749425830 0.083899830 0.418158530
0.916092500 0.250566500 0.581332770
0.817570050 0.116616380 0.741318440
0.916092500 0.250566500 0.254983650
0.749425830 0.083899830 0.309375700
0.916092500 0.250566500 0.690115600
0.749425830 0.083899830 0.635724190
0.916092500 0.250566500 0.363767110
0.749425830 0.417233170 0.200589110
0.932692470 0.627670910 0.800436760
0.749425830 0.417233170 0.526941360
0.916092500 0.583899830 0.472549940
0.749425830 0.417233170 0.418158530
0.916092500 0.583899830 0.581332770
0.734424180 0.435893570 0.689782810
0.916092500 0.583899830 0.254983650
0.749425830 0.417233170 0.309375700
0.916092500 0.583899830 0.690115600
0.749425830 0.417233170 0.635724190
0.916092500 0.583899830 0.363767110
0.749425830 0.750566500 0.200589110
0.919067520 0.914263860 0.811001260
0.749425830 0.750566500 0.526941360
0.916092500 0.917233170 0.472549940
0.749425830 0.750566500 0.418158530
0.916092500 0.917233170 0.581332770
0.718446130 0.709291910 0.740658750
0.916092500 0.917233170 0.254983650
0.749425830 0.750566500 0.309375700
0.916092500 0.917233170 0.690115600
0.749425830 0.750566500 0.635724190
0.916092500 0.917233170 0.363767110
0.987247030 0.179781610 0.888220880
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)
0.08275916 0.08389983 0.20058911
0.24931810 0.24645822 0.81207310
0.08275916 0.08389983 0.52694136
0.24942583 0.25056650 0.47254994
0.08275916 0.08389983 0.41815853
0.24942583 0.25056650 0.58133277
0.19969286 0.97456639 0.83077054
0.24942583 0.25056650 0.25498365
0.08275916 0.08389983 0.30937570
0.24942583 0.25056650 0.69011560
0.08275916 0.08389983 0.63572419
0.24942583 0.25056650 0.36376711
0.08275916 0.41723317 0.20058911
0.31256498 0.59972096 0.82056700
0.08275916 0.41723317 0.52694136
0.24942583 0.58389983 0.47254994
0.08275916 0.41723317 0.41815853
0.24942583 0.58389983 0.58133277
0.05002178 0.35101111 0.74156735
0.24942583 0.58389983 0.25498365
0.08275916 0.41723317 0.30937570
0.24942583 0.58389983 0.69011560
0.08275916 0.41723317 0.63572419
0.24942583 0.58389983 0.36376711
0.08275916 0.75056650 0.20058911
0.31425586 0.85313935 0.79850060
0.08275916 0.75056650 0.52694136
0.24942583 0.91723317 0.47254994
0.08275916 0.75056650 0.41815853
0.24942583 0.91723317 0.58133277
0.00139805 0.73816350 0.71760059
0.24942583 0.91723317 0.25498365
0.08275916 0.75056650 0.30937570
0.24942583 0.91723317 0.69011560
0.08275916 0.75056650 0.63572419
0.24942583 0.91723317 0.36376711
0.41609250 0.08389983 0.20058911
0.53282527 0.22615837 0.80052835
0.41609250 0.08389983 0.52694136
0.58275916 0.25056650 0.47254994
0.41609250 0.08389983 0.41815853
0.58275916 0.25056650 0.58133277
0.42740265 0.16072028 0.71788496
0.58275916 0.25056650 0.25498365
0.41609250 0.08389983 0.30937570
0.58275916 0.25056650 0.69011560
0.41609250 0.08389983 0.63572419
0.58275916 0.25056650 0.36376711
0.41609250 0.41723317 0.20058911
0.50372292 0.66971708 0.78315726
0.41609250 0.41723317 0.52694136
0.58275916 0.58389983 0.47254994
0.41609250 0.41723317 0.41815853
0.58275916 0.58389983 0.58133277
0.45809392 0.44984278 0.73986174
0.58275916 0.58389983 0.25498365
0.41609250 0.41723317 0.30937570
0.58275916 0.58389983 0.69011560
0.41609250 0.41723317 0.63572419
0.58275916 0.58389983 0.36376711
0.41609250 0.75056650 0.20058911
0.56440217 0.85318193 0.82068572
0.41609250 0.75056650 0.52694136
0.58275916 0.91723317 0.47254994
0.41609250 0.75056650 0.41815853
0.58275916 0.91723317 0.58133277
0.83283635 0.33671837 0.81136528
0.58275916 0.91723317 0.25498365
0.41609250 0.75056650 0.30937570
0.58275916 0.91723317 0.69011560
0.41609250 0.75056650 0.63572419
0.58275916 0.91723317 0.36376711
0.74942583 0.08389983 0.20058911
0.72644041 0.44432199 0.91037856
0.74942583 0.08389983 0.52694136
0.91609250 0.25056650 0.47254994
0.74942583 0.08389983 0.41815853
0.91609250 0.25056650 0.58133277
0.81757005 0.11661638 0.74131844
0.91609250 0.25056650 0.25498365
0.74942583 0.08389983 0.30937570
0.91609250 0.25056650 0.69011560
0.74942583 0.08389983 0.63572419
0.91609250 0.25056650 0.36376711
0.74942583 0.41723317 0.20058911
0.93269247 0.62767091 0.80043676
0.74942583 0.41723317 0.52694136
0.91609250 0.58389983 0.47254994
0.74942583 0.41723317 0.41815853
0.91609250 0.58389983 0.58133277
0.73442418 0.43589357 0.68978281
0.91609250 0.58389983 0.25498365
0.74942583 0.41723317 0.30937570
0.91609250 0.58389983 0.69011560
0.74942583 0.41723317 0.63572419
0.91609250 0.58389983 0.36376711
0.74942583 0.75056650 0.20058911
0.91906752 0.91426386 0.81100126
0.74942583 0.75056650 0.52694136
0.91609250 0.91723317 0.47254994
0.74942583 0.75056650 0.41815853
0.91609250 0.91723317 0.58133277
0.71844613 0.70929191 0.74065875
0.91609250 0.91723317 0.25498365
0.74942583 0.75056650 0.30937570
0.91609250 0.91723317 0.69011560
0.74942583 0.75056650 0.63572419
0.91609250 0.91723317 0.36376711
0.98724703 0.17978161 0.88822088
position of ions in cartesian coordinates (Angst):
0.77765969 0.78837818 5.77562242
2.34275742 2.31588410 23.38226439
0.77765969 0.78837818 15.17238066
2.34376972 2.35448821 13.60627219
0.77765969 0.78837818 12.04016400
2.34376972 2.35448821 16.73848885
1.87644591 9.15766901 23.92062539
2.34376972 2.35448821 7.34182073
0.77765969 0.78837818 8.90794734
2.34376972 2.35448821 19.87070551
0.77765969 0.78837818 18.30459732
2.34376972 2.35448821 10.47405553
0.77765969 3.92059824 5.77562242
2.93706684 5.63537396 23.62683180
0.77765969 3.92059824 15.17238066
2.34376972 5.48670818 13.60627219
0.77765969 3.92059824 12.04016400
2.34376972 5.48670818 16.73848885
0.47003766 3.29833206 21.35217118
2.34376972 5.48670818 7.34182073
0.77765969 3.92059824 8.90794734
2.34376972 5.48670818 19.87070551
0.77765969 3.92059824 18.30459732
2.34376972 5.48670818 10.47405553
0.77765969 7.05281821 5.77562242
2.95295547 8.01666040 22.99146733
0.77765969 7.05281821 15.17238066
2.34376972 8.61892824 13.60627219
0.77765969 7.05281821 12.04016400
2.34376972 8.61892824 16.73848885
0.01313700 6.93627143 20.66208907
2.34376972 8.61892824 7.34182073
0.77765969 7.05281821 8.90794734
2.34376972 8.61892824 19.87070551
0.77765969 7.05281821 18.30459732
2.34376972 8.61892824 10.47405553
3.90987975 0.78837818 5.77562242
5.00677790 2.12513331 23.04985294
3.90987975 0.78837818 15.17238066
5.47598969 2.35448821 13.60627219
3.90987975 0.78837818 12.04016400
5.47598969 2.35448821 16.73848885
4.01615739 1.51023383 20.67027702
5.47598969 2.35448821 7.34182073
3.90987975 0.78837818 8.90794734
5.47598969 2.35448821 19.87070551
3.90987975 0.78837818 18.30459732
5.47598969 2.35448821 10.47405553
3.90987975 3.92059824 5.77562242
4.73331301 6.29310370 22.54968193
3.90987975 3.92059824 15.17238066
5.47598969 5.48670818 13.60627219
3.90987975 3.92059824 12.04016400
5.47598969 5.48670818 16.73848885
4.30455281 4.22701966 21.30306104
5.47598969 5.48670818 7.34182073
3.90987975 3.92059824 8.90794734
5.47598969 5.48670818 19.87070551
3.90987975 3.92059824 18.30459732
5.47598969 5.48670818 10.47405553
3.90987975 7.05281821 5.77562242
5.30349529 8.01706051 23.63025014
3.90987975 7.05281821 15.17238066
5.47598969 8.61892824 13.60627219
3.90987975 7.05281821 12.04016400
5.47598969 8.61892824 16.73848885
7.82588002 3.16402804 23.36188392
5.47598969 8.61892824 7.34182073
3.90987975 7.05281821 8.90794734
5.47598969 8.61892824 19.87070551
3.90987975 7.05281821 18.30459732
5.47598969 8.61892824 10.47405553
7.04209972 0.78837818 5.77562242
6.82611354 4.17514267 26.21280299
7.04209972 0.78837818 15.17238066
8.60820975 2.35448821 13.60627219
7.04209972 0.78837818 12.04016400
8.60820975 2.35448821 16.73848885
7.68242779 1.09580447 21.34500424
8.60820975 2.35448821 7.34182073
7.04209972 0.78837818 8.90794734
8.60820975 2.35448821 19.87070551
7.04209972 0.78837818 18.30459732
8.60820975 2.35448821 10.47405553
7.04209972 3.92059824 5.77562242
8.76419403 5.89801013 23.04721576
7.04209972 3.92059824 15.17238066
8.60820975 5.48670818 13.60627219
7.04209972 3.92059824 12.04016400
8.60820975 5.48670818 16.73848885
6.90113432 4.09594367 19.86112338
8.60820975 5.48670818 7.34182073
7.04209972 3.92059824 8.90794734
8.60820975 5.48670818 19.87070551
7.04209972 3.92059824 18.30459732
8.60820975 5.48670818 10.47405553
7.04209972 7.05281821 5.77562242
8.63616500 8.59102664 23.35140258
7.04209972 7.05281821 15.17238066
8.60820975 8.61892824 13.60627219
7.04209972 7.05281821 12.04016400
8.60820975 8.61892824 16.73848885
6.75099401 6.66497492 21.32600959
8.60820975 8.61892824 7.34182073
7.04209972 7.05281821 8.90794734
8.60820975 8.61892824 19.87070551
7.04209972 7.05281821 18.30459732
8.60820975 8.61892824 10.47405553
9.27682468 1.68934666 25.57481026
--------------------------------------------------------------------------------------------------------
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 436010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22857. 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 625 (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 0.0530: real time 0.0530
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2561: real time 0.2561
SETDIJ: cpu time 0.0946: real time 0.0946
EDDAV: cpu time 156.1446: real time 156.2056
DOS: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 156.5023: real time 156.5633
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.1305571E+05 (-0.7071708E+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 = 456749.50817865
-Hartree energ DENC = -651772.59260966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.84497436
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00692696
eigenvalues EBANDS = -12723.58602225
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13055.70829781 eV
energy without entropy = 13055.71522477 energy(sigma->0) = 13055.71060679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 134.9285: real time 134.9870
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 134.9344: real time 134.9930
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1352478E+05 (-0.1303056E+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 = 456749.50817865
-Hartree energ DENC = -651772.59260966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.84497436
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.02629390
eigenvalues EBANDS = -26248.39645359
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -469.06891267 eV
energy without entropy = -469.09520657 energy(sigma->0) = -469.07767730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 161.6709: real time 161.7337
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 161.6767: real time 161.7395
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.6819906E+03 (-0.6485670E+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 = 456749.50817865
-Hartree energ DENC = -651772.59260966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.84497436
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01827227
eigenvalues EBANDS = -26930.34248094
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1151.05950620 eV
energy without entropy = -1151.04123393 energy(sigma->0) = -1151.05341544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 151.7259: real time 151.8300
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 151.7317: real time 151.8357
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.3081071E+02 (-0.2945606E+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 = 456749.50817865
-Hartree energ DENC = -651772.59260966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.84497436
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03451476
eigenvalues EBANDS = -26961.13694987
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1181.87021761 eV
energy without entropy = -1181.83570285 energy(sigma->0) = -1181.85871269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 167.4129: real time 167.4675
DOS: cpu time 0.0090: real time 0.0090
CHARGE: cpu time 0.7313: real time 0.7425
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 168.1693: real time 168.2352
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.1914441E+01 (-0.1870910E+01)
number of electron 1526.0004551 magnetization
augmentation part 258.5939629 magnetization
Broyden mixing:
rms(total) = 0.22338E+02 rms(broyden)= 0.22332E+02
rms(prec ) = 0.22971E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651772.59260966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.84497436
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03066935
eigenvalues EBANDS = -26963.05523603
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1183.78465836 eV
energy without entropy = -1183.75398901 energy(sigma->0) = -1183.77443524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3044: real time 0.3044
SETDIJ: cpu time 0.0754: real time 0.0754
EDDAV: cpu time 175.2325: real time 175.3077
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7209: real time 0.7316
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 176.3500: real time 176.4358
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.1797590E+04 (-0.1092250E+04)
number of electron 1526.0006627 magnetization
augmentation part 264.6774071 magnetization
Broyden mixing:
rms(total) = 0.29572E+02 rms(broyden)= 0.29567E+02
rms(prec ) = 0.51215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -657109.68708437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7179.89963667
PAW double counting = 181191.10589413 -179457.22187163
entropy T*S EENTRO = 0.00189510
eigenvalues EBANDS = -23121.45336251
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2981.37470342 eV
energy without entropy = -2981.37659852 energy(sigma->0) = -2981.37533512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2307: real time 0.2307
SETDIJ: cpu time 0.0852: real time 0.0852
EDDAV: cpu time 157.3223: real time 157.3986
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7172: real time 0.7260
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 158.3723: real time 158.4573
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.1322615E+04 (-0.2301598E+04)
number of electron 1526.0008394 magnetization
augmentation part 278.7319596 magnetization
Broyden mixing:
rms(total) = 0.20908E+02 rms(broyden)= 0.20902E+02
rms(prec ) = 0.33790E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.2477 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648652.10879791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7175.48135274
PAW double counting = 183888.15509224 -182170.21305012
entropy T*S EENTRO = -0.01227546
eigenvalues EBANDS = -30236.04194313
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1658.75943244 eV
energy without entropy = -1658.74715698 energy(sigma->0) = -1658.75534062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1999: real time 0.1999
SETDIJ: cpu time 0.0798: real time 0.0797
EDDAV: cpu time 170.3428: real time 170.3789
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7072: real time 0.7158
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 171.3448: real time 171.3894
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.1657551E+04 (-0.1635426E+04)
number of electron 1526.0008358 magnetization
augmentation part 289.0739954 magnetization
Broyden mixing:
rms(total) = 0.26842E+02 rms(broyden)= 0.26837E+02
rms(prec ) = 0.54421E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
1.5435 0.1871 0.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648079.91333597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.68883048
PAW double counting = 199123.18839776 -197434.24510254
entropy T*S EENTRO = -0.03276607
eigenvalues EBANDS = -32427.97686151
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3316.31064866 eV
energy without entropy = -3316.27788259 energy(sigma->0) = -3316.29972663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2030: real time 0.2029
SETDIJ: cpu time 0.0778: real time 0.0778
EDDAV: cpu time 167.0671: real time 167.1393
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7190: real time 0.7280
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 168.0837: real time 168.1648
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.1276484E+04 (-0.1829769E+04)
number of electron 1526.0006583 magnetization
augmentation part 284.4495024 magnetization
Broyden mixing:
rms(total) = 0.26666E+02 rms(broyden)= 0.26662E+02
rms(prec ) = 0.42860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.4811 0.3238 0.0966 0.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -649049.10609194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.99480645
PAW double counting = 208180.26706848 -206490.43688910
entropy T*S EENTRO = -0.02589665
eigenvalues EBANDS = -30183.50025938
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2039.82707294 eV
energy without entropy = -2039.80117628 energy(sigma->0) = -2039.81844072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2129: real time 0.2128
SETDIJ: cpu time 0.0875: real time 0.0875
EDDAV: cpu time 170.1884: real time 170.2298
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.7211: real time 0.7303
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 171.2293: real time 171.2798
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.7434722E+03 (-0.3574725E+03)
number of electron 1526.0005432 magnetization
augmentation part 273.3321139 magnetization
Broyden mixing:
rms(total) = 0.10649E+02 rms(broyden)= 0.10642E+02
rms(prec ) = 0.12810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
2.5125 0.4565 0.4565 0.1004 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648017.51688030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.21336856
PAW double counting = 243411.92550317 -241712.13822034
entropy T*S EENTRO = -0.03782843
eigenvalues EBANDS = -30490.78099038
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1296.35485853 eV
energy without entropy = -1296.31703010 energy(sigma->0) = -1296.34224905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1909: real time 0.1908
SETDIJ: cpu time 0.0916: real time 0.0916
EDDAV: cpu time 161.6400: real time 161.7030
DOS: cpu time 0.0051: real time 0.0052
CHARGE: cpu time 0.7410: real time 0.7503
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 162.6807: real time 162.7528
eigenvalue-minimisations : 9840
total energy-change (2. order) : 0.1408578E+03 (-0.1676614E+03)
number of electron 1526.0005425 magnetization
augmentation part 272.6178561 magnetization
Broyden mixing:
rms(total) = 0.94899E+01 rms(broyden)= 0.94862E+01
rms(prec ) = 0.10577E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
2.2063 0.4558 0.4558 0.3743 0.1002 0.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648353.10536112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.70988400
PAW double counting = 244461.21470547 -242804.77786638
entropy T*S EENTRO = -0.08031858
eigenvalues EBANDS = -29956.43825534
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1155.49702276 eV
energy without entropy = -1155.41670418 energy(sigma->0) = -1155.47024990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1974: real time 0.1974
SETDIJ: cpu time 0.0798: real time 0.0798
EDDAV: cpu time 160.2189: real time 160.3064
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7084: real time 0.7172
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 161.2256: real time 161.3219
eigenvalue-minimisations : 9632
total energy-change (2. order) : 0.3068524E+02 (-0.4450855E+02)
number of electron 1526.0004894 magnetization
augmentation part 270.8253873 magnetization
Broyden mixing:
rms(total) = 0.80224E+01 rms(broyden)= 0.80195E+01
rms(prec ) = 0.95476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5472
2.1089 0.4959 0.4959 0.0712 0.1002 0.2792 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648556.74443142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.43780094
PAW double counting = 233888.03086124 -232233.05053074
entropy T*S EENTRO = -0.00234816
eigenvalues EBANDS = -29719.46331984
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.81177879 eV
energy without entropy = -1124.80943063 energy(sigma->0) = -1124.81099607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2654: real time 0.2653
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 157.6200: real time 157.6942
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.6925: real time 0.7038
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 158.6801: real time 158.7655
eigenvalue-minimisations : 9632
total energy-change (2. order) : 0.1563184E+02 (-0.7761302E+01)
number of electron 1526.0004958 magnetization
augmentation part 271.0581103 magnetization
Broyden mixing:
rms(total) = 0.70684E+01 rms(broyden)= 0.70668E+01
rms(prec ) = 0.74140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
2.0862 0.5021 0.5021 0.2909 0.2909 0.0712 0.1001 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648735.67783198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.14060337
PAW double counting = 229493.98590271 -227845.40139807
entropy T*S EENTRO = -0.09158346
eigenvalues EBANDS = -29516.11581944
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1109.17993768 eV
energy without entropy = -1109.08835422 energy(sigma->0) = -1109.14940986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1983: real time 0.1982
SETDIJ: cpu time 0.0981: real time 0.0981
EDDAV: cpu time 154.6035: real time 154.6629
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8667: real time 0.8762
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 155.7866: real time 155.8555
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.4269360E+01 (-0.1451785E+01)
number of electron 1526.0004886 magnetization
augmentation part 270.9902567 magnetization
Broyden mixing:
rms(total) = 0.68942E+01 rms(broyden)= 0.68939E+01
rms(prec ) = 0.72600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
2.0695 0.4729 0.4729 0.3246 0.3246 0.0712 0.1002 0.2353 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648767.75350946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.93829566
PAW double counting = 227637.11899622 -225992.35113530
entropy T*S EENTRO = 0.06338899
eigenvalues EBANDS = -29474.90680307
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.91057776 eV
energy without entropy = -1104.97396675 energy(sigma->0) = -1104.93170743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1903: real time 0.1903
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 156.4608: real time 156.5302
DOS: cpu time 0.0102: real time 0.0102
CHARGE: cpu time 0.7291: real time 0.7430
MIXING: cpu time 0.0142: real time 0.0146
--------------------------------------------
LOOP: cpu time 157.4831: real time 157.5667
eigenvalue-minimisations : 9568
total energy-change (2. order) :-0.1536746E+01 (-0.5674599E+00)
number of electron 1526.0004991 magnetization
augmentation part 271.5926421 magnetization
Broyden mixing:
rms(total) = 0.66673E+01 rms(broyden)= 0.66669E+01
rms(prec ) = 0.70128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
2.0648 0.4758 0.4758 0.3513 0.3513 0.2390 0.1002 0.0712 0.1771 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648805.03301873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.58071347
PAW double counting = 226329.15029858 -224688.03296945
entropy T*S EENTRO = -0.03543132
eigenvalues EBANDS = -29434.05710500
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1106.44732327 eV
energy without entropy = -1106.41189194 energy(sigma->0) = -1106.43551283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1873: real time 0.1903
SETDIJ: cpu time 0.0740: real time 0.0740
EDDAV: cpu time 148.4702: real time 148.5389
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7667: real time 0.7753
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 149.5199: real time 149.6002
eigenvalue-minimisations : 9128
total energy-change (2. order) : 0.1103035E+01 (-0.5242283E-01)
number of electron 1526.0004985 magnetization
augmentation part 271.6564733 magnetization
Broyden mixing:
rms(total) = 0.65036E+01 rms(broyden)= 0.65036E+01
rms(prec ) = 0.68309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4667
2.0480 0.6379 0.6379 0.4313 0.4313 0.2557 0.2557 0.1718 0.0712 0.1003
0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648839.02136513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.97396118
PAW double counting = 225508.11883211 -223868.79842483
entropy T*S EENTRO = -0.03314088
eigenvalues EBANDS = -29396.56433950
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.34428786 eV
energy without entropy = -1105.31114698 energy(sigma->0) = -1105.33324090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1929: real time 0.1929
SETDIJ: cpu time 0.0760: real time 0.0760
EDDAV: cpu time 144.5339: real time 144.5928
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6975: real time 0.7087
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 145.5290: real time 145.5990
eigenvalue-minimisations : 8712
total energy-change (2. order) : 0.3528985E+01 (-0.1068455E+00)
number of electron 1526.0004997 magnetization
augmentation part 271.9744363 magnetization
Broyden mixing:
rms(total) = 0.58671E+01 rms(broyden)= 0.58671E+01
rms(prec ) = 0.62586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5592
1.9934 1.1764 1.1764 0.5168 0.5168 0.3260 0.3260 0.2494 0.1720 0.1002
0.0712 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -648927.73528824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7152.72972934
PAW double counting = 222043.35382127 -220411.53859384
entropy T*S EENTRO = -0.04298973
eigenvalues EBANDS = -29294.56217084
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1101.81530285 eV
energy without entropy = -1101.77231311 energy(sigma->0) = -1101.80097293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.3595: real time 0.3594
SETDIJ: cpu time 0.0769: real time 0.0768
EDDAV: cpu time 148.9997: real time 149.0544
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.7417: real time 0.7513
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 150.2033: real time 150.2674
eigenvalue-minimisations : 8936
total energy-change (2. order) : 0.1128540E+02 (-0.1038780E+01)
number of electron 1526.0004941 magnetization
augmentation part 272.6140109 magnetization
Broyden mixing:
rms(total) = 0.39727E+01 rms(broyden)= 0.39718E+01
rms(prec ) = 0.42766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
1.9266 1.4887 1.4887 0.5620 0.5620 0.3556 0.3556 0.3045 0.2087 0.1708
0.1002 0.0712 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -649261.93935394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7146.34422414
PAW double counting = 212379.08690608 -210769.02856033
entropy T*S EENTRO = 0.04687163
eigenvalues EBANDS = -28921.02017790
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1090.52990113 eV
energy without entropy = -1090.57677276 energy(sigma->0) = -1090.54552500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1891: real time 0.1891
SETDIJ: cpu time 0.0780: real time 0.0780
EDDAV: cpu time 154.5211: real time 154.5969
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 1.0406: real time 1.0506
MIXING: cpu time 0.0178: real time 0.0178
--------------------------------------------
LOOP: cpu time 155.8539: real time 155.9397
eigenvalue-minimisations : 9184
total energy-change (2. order) : 0.6868947E+01 (-0.7986944E+00)
number of electron 1526.0005006 magnetization
augmentation part 273.2885207 magnetization
Broyden mixing:
rms(total) = 0.26952E+01 rms(broyden)= 0.26948E+01
rms(prec ) = 0.33515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
1.7412 1.7412 1.7808 0.7338 0.7338 0.4144 0.4144 0.3260 0.3260 0.2042
0.1715 0.1002 0.0712 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -649585.72296400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7140.88307163
PAW double counting = 204627.13151881 -203036.10716347
entropy T*S EENTRO = -0.05876516
eigenvalues EBANDS = -28565.76684085
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1083.66095384 eV
energy without entropy = -1083.60218868 energy(sigma->0) = -1083.64136546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2121: real time 0.2121
SETDIJ: cpu time 0.0974: real time 0.0974
EDDAV: cpu time 155.3258: real time 155.4041
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7516: real time 0.7611
MIXING: cpu time 0.0202: real time 0.0201
--------------------------------------------
LOOP: cpu time 156.4135: real time 156.5013
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.1709545E+01 (-0.6964356E+00)
number of electron 1526.0005010 magnetization
augmentation part 273.7404176 magnetization
Broyden mixing:
rms(total) = 0.22397E+01 rms(broyden)= 0.22394E+01
rms(prec ) = 0.29695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
1.8281 1.8281 1.1399 1.1399 1.0534 0.4918 0.4918 0.3344 0.3344 0.2501
0.0712 0.1002 0.2095 0.1697 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -649832.95185586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.15784843
PAW double counting = 199870.50724827 -198290.72380492
entropy T*S EENTRO = -0.02868246
eigenvalues EBANDS = -28302.89235147
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1081.95140882 eV
energy without entropy = -1081.92272636 energy(sigma->0) = -1081.94184800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2275: real time 0.2274
SETDIJ: cpu time 0.1221: real time 0.1221
EDDAV: cpu time 150.4516: real time 150.5412
DOS: cpu time 0.0082: real time 0.0082
CHARGE: cpu time 0.7200: real time 0.7337
MIXING: cpu time 0.0201: real time 0.0201
--------------------------------------------
LOOP: cpu time 151.5501: real time 151.6533
eigenvalue-minimisations : 8808
total energy-change (2. order) : 0.4367216E+01 (-0.1263136E+01)
number of electron 1526.0004983 magnetization
augmentation part 273.8724622 magnetization
Broyden mixing:
rms(total) = 0.20882E+01 rms(broyden)= 0.20871E+01
rms(prec ) = 0.25337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
2.1235 2.1235 1.3294 1.3294 0.6238 0.5995 0.5995 0.3472 0.3472 0.3144
0.0712 0.1002 0.2224 0.1701 0.1826 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650255.22419580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.00691312
PAW double counting = 193842.54982835 -192277.00944125
entropy T*S EENTRO = -0.04859282
eigenvalues EBANDS = -27858.83889335
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1077.58419255 eV
energy without entropy = -1077.53559973 energy(sigma->0) = -1077.56799495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2472: real time 0.2472
SETDIJ: cpu time 0.1336: real time 0.1336
EDDAV: cpu time 152.9552: real time 153.0346
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7062: real time 0.7139
MIXING: cpu time 0.0261: real time 0.0260
--------------------------------------------
LOOP: cpu time 154.0744: real time 154.1615
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.2881901E+01 (-0.8582501E+00)
number of electron 1526.0004967 magnetization
augmentation part 273.6111435 magnetization
Broyden mixing:
rms(total) = 0.18096E+01 rms(broyden)= 0.18090E+01
rms(prec ) = 0.22774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.4020 2.4020 1.3637 1.3637 0.7040 0.7040 0.5669 0.3620 0.3620 0.3852
0.2675 0.0712 0.1002 0.0862 0.2129 0.1710 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650463.75360155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.52794120
PAW double counting = 192621.64906135 -191059.82053581
entropy T*S EENTRO = -0.03878038
eigenvalues EBANDS = -27643.24656534
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1074.70229133 eV
energy without entropy = -1074.66351095 energy(sigma->0) = -1074.68936454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2220: real time 0.2219
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 152.7194: real time 152.7887
DOS: cpu time 0.0085: real time 0.0085
CHARGE: cpu time 0.6356: real time 0.6519
MIXING: cpu time 0.0250: real time 0.0250
--------------------------------------------
LOOP: cpu time 153.6937: real time 153.7793
eigenvalue-minimisations : 9416
total energy-change (2. order) : 0.4270479E+00 (-0.3018755E+00)
number of electron 1526.0004973 magnetization
augmentation part 273.5625460 magnetization
Broyden mixing:
rms(total) = 0.17499E+01 rms(broyden)= 0.17496E+01
rms(prec ) = 0.22766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
2.5026 2.5026 1.4895 1.4895 0.7801 0.7801 0.5351 0.4025 0.3709 0.3709
0.2923 0.2817 0.0712 0.1002 0.0862 0.2104 0.1702 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650583.22596685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.44663203
PAW double counting = 192358.67428678 -190798.57086106
entropy T*S EENTRO = -0.04972546
eigenvalues EBANDS = -27521.52979808
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1074.27524345 eV
energy without entropy = -1074.22551798 energy(sigma->0) = -1074.25866829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2147: real time 0.2147
SETDIJ: cpu time 0.0806: real time 0.0806
EDDAV: cpu time 153.3149: real time 153.4051
DOS: cpu time 0.0311: real time 0.0311
CHARGE: cpu time 0.7348: real time 0.7366
MIXING: cpu time 0.0258: real time 0.0258
--------------------------------------------
LOOP: cpu time 154.4027: real time 154.4946
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.6661252E+00 (-0.1925241E+00)
number of electron 1526.0004956 magnetization
augmentation part 273.4432423 magnetization
Broyden mixing:
rms(total) = 0.13986E+01 rms(broyden)= 0.13982E+01
rms(prec ) = 0.17653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
2.5067 2.1766 1.6388 1.6388 0.8389 0.8389 0.5595 0.4868 0.4868 0.3434
0.3434 0.2912 0.0712 0.1002 0.0862 0.2200 0.2026 0.1701 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650626.90115704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.45125366
PAW double counting = 193575.59212536 -192013.29789127
entropy T*S EENTRO = -0.05349132
eigenvalues EBANDS = -27480.38014687
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1073.60911829 eV
energy without entropy = -1073.55562697 energy(sigma->0) = -1073.59128785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2265: real time 0.2264
SETDIJ: cpu time 0.0873: real time 0.0873
EDDAV: cpu time 152.0234: real time 152.0991
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7984: real time 0.8158
MIXING: cpu time 0.0256: real time 0.0256
--------------------------------------------
LOOP: cpu time 153.1673: real time 153.2603
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.1967203E+00 (-0.1841804E+00)
number of electron 1526.0004948 magnetization
augmentation part 273.2596282 magnetization
Broyden mixing:
rms(total) = 0.11174E+01 rms(broyden)= 0.11167E+01
rms(prec ) = 0.14727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
2.7144 1.7532 1.7532 1.8496 0.8847 0.8847 0.6451 0.5348 0.5348 0.3481
0.3481 0.2923 0.0712 0.1002 0.0862 0.2270 0.2270 0.1938 0.1701 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650621.46087251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.12537570
PAW double counting = 196056.47458870 -194488.61356556
entropy T*S EENTRO = -0.00421865
eigenvalues EBANDS = -27492.91389490
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1073.41239802 eV
energy without entropy = -1073.40817938 energy(sigma->0) = -1073.41099181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2104: real time 0.2103
SETDIJ: cpu time 0.0976: real time 0.0975
EDDAV: cpu time 154.2389: real time 154.3053
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7328: real time 0.7427
MIXING: cpu time 0.0445: real time 0.0445
--------------------------------------------
LOOP: cpu time 155.3307: real time 155.4070
eigenvalue-minimisations : 9160
total energy-change (2. order) : 0.3682130E+00 (-0.1172813E+00)
number of electron 1526.0004900 magnetization
augmentation part 273.0215593 magnetization
Broyden mixing:
rms(total) = 0.78991E+00 rms(broyden)= 0.78821E+00
rms(prec ) = 0.10596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.9120 2.1745 1.7492 1.7492 0.9549 0.9549 0.6434 0.6434 0.5398 0.3592
0.3592 0.3123 0.3123 0.0712 0.1002 0.2519 0.0862 0.2084 0.1868 0.1737
0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650622.71939392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.67729899
PAW double counting = 197981.08301567 -196408.71301104
entropy T*S EENTRO = -0.00326927
eigenvalues EBANDS = -27497.34901463
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1073.04418500 eV
energy without entropy = -1073.04091573 energy(sigma->0) = -1073.04309524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3742: real time 0.3742
SETDIJ: cpu time 0.1035: real time 0.1035
EDDAV: cpu time 156.1311: real time 156.1919
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7308: real time 0.7411
MIXING: cpu time 0.0294: real time 0.0294
--------------------------------------------
LOOP: cpu time 157.3749: real time 157.4459
eigenvalue-minimisations : 9056
total energy-change (2. order) : 0.1601841E+00 (-0.1586955E+00)
number of electron 1526.0004944 magnetization
augmentation part 272.9749932 magnetization
Broyden mixing:
rms(total) = 0.93908E+00 rms(broyden)= 0.93768E+00
rms(prec ) = 0.12844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
3.1432 2.1954 1.7649 1.7649 0.9694 0.9694 0.6645 0.6645 0.5443 0.3642
0.3642 0.3259 0.3259 0.2686 0.0712 0.1002 0.0862 0.2112 0.1919 0.1699
0.1780 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650769.40664839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.25121853
PAW double counting = 196935.61006533 -195365.30035485
entropy T*S EENTRO = -0.00066904
eigenvalues EBANDS = -27348.01780166
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.88400088 eV
energy without entropy = -1072.88333184 energy(sigma->0) = -1072.88377787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.3168: real time 0.3167
SETDIJ: cpu time 0.0768: real time 0.0768
EDDAV: cpu time 158.2173: real time 158.2951
DOS: cpu time 0.0085: real time 0.0085
CHARGE: cpu time 0.9788: real time 0.9887
MIXING: cpu time 0.0260: real time 0.0259
--------------------------------------------
LOOP: cpu time 159.6249: real time 159.7125
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.3417234E+00 (-0.2466192E-01)
number of electron 1526.0004925 magnetization
augmentation part 272.9405066 magnetization
Broyden mixing:
rms(total) = 0.63578E+00 rms(broyden)= 0.63561E+00
rms(prec ) = 0.86417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
3.0450 2.3217 1.8289 1.8289 1.1070 1.1070 0.7392 0.7392 0.6075 0.4124
0.4124 0.3451 0.3451 0.2986 0.0712 0.1002 0.0862 0.2295 0.2143 0.1841
0.1841 0.1716 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650804.26340858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.36185665
PAW double counting = 196860.34204094 -195290.17735295
entropy T*S EENTRO = -0.02857050
eigenvalues EBANDS = -27312.75703222
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.54227747 eV
energy without entropy = -1072.51370696 energy(sigma->0) = -1072.53275397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2029: real time 0.2029
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 158.2179: real time 158.2949
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6664: real time 0.6816
MIXING: cpu time 0.0323: real time 0.0323
--------------------------------------------
LOOP: cpu time 159.2061: real time 159.2983
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.8586954E-01 (-0.3351636E-01)
number of electron 1526.0004936 magnetization
augmentation part 272.9189566 magnetization
Broyden mixing:
rms(total) = 0.71702E+00 rms(broyden)= 0.71685E+00
rms(prec ) = 0.97733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.6409 2.6409 2.2386 1.7108 1.7108 0.9017 0.9017 0.6644 0.6644 0.4700
0.4700 0.3506 0.3506 0.2950 0.2950 0.0712 0.1002 0.0862 0.2347 0.2095
0.1845 0.1704 0.1741 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650875.42888022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.54588915
PAW double counting = 197035.14958863 -195464.82281735
entropy T*S EENTRO = -0.02145523
eigenvalues EBANDS = -27241.85892210
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.45640793 eV
energy without entropy = -1072.43495270 energy(sigma->0) = -1072.44925618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.3563: real time 0.3562
SETDIJ: cpu time 0.2007: real time 0.2006
EDDAV: cpu time 153.1805: real time 153.2411
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.8252: real time 0.8526
MIXING: cpu time 0.0286: real time 0.0286
--------------------------------------------
LOOP: cpu time 154.5982: real time 154.6861
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.2148865E+00 (-0.5340289E-01)
number of electron 1526.0004906 magnetization
augmentation part 272.8288269 magnetization
Broyden mixing:
rms(total) = 0.34697E+00 rms(broyden)= 0.34601E+00
rms(prec ) = 0.42274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
2.9990 2.9990 2.1800 1.7177 1.7177 0.9467 0.9467 0.6802 0.6802 0.5390
0.5390 0.3539 0.3539 0.3245 0.3245 0.0712 0.1002 0.0862 0.2592 0.2252
0.2094 0.1819 0.1710 0.1732 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650871.00247508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.57135966
PAW double counting = 198605.45308543 -197031.85969353
entropy T*S EENTRO = -0.03411239
eigenvalues EBANDS = -27250.34987471
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.24152142 eV
energy without entropy = -1072.20740903 energy(sigma->0) = -1072.23015063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2878: real time 0.2878
SETDIJ: cpu time 0.1027: real time 0.1026
EDDAV: cpu time 144.4869: real time 144.5787
DOS: cpu time 0.0324: real time 0.0324
CHARGE: cpu time 0.7022: real time 0.7072
MIXING: cpu time 0.0254: real time 0.0254
--------------------------------------------
LOOP: cpu time 145.6380: real time 145.7348
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.7262619E-01 (-0.1489481E-01)
number of electron 1526.0004902 magnetization
augmentation part 272.7865938 magnetization
Broyden mixing:
rms(total) = 0.29925E+00 rms(broyden)= 0.29917E+00
rms(prec ) = 0.32643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
3.1240 3.1240 2.1274 1.7383 1.7383 0.9810 0.9810 0.6961 0.6961 0.5706
0.5706 0.3553 0.3553 0.3366 0.3366 0.0712 0.1002 0.0862 0.2764 0.2601
0.2248 0.2103 0.1834 0.1702 0.1734 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650925.05844580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.72046710
PAW double counting = 198619.75554950 -197046.20139775
entropy T*S EENTRO = -0.03286919
eigenvalues EBANDS = -27196.33238829
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.16889523 eV
energy without entropy = -1072.13602604 energy(sigma->0) = -1072.15793883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1614: real time 0.1614
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 148.3610: real time 148.4479
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7083: real time 0.7163
MIXING: cpu time 0.0333: real time 0.0333
--------------------------------------------
LOOP: cpu time 149.3512: real time 149.4462
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.3926758E-01 (-0.6303696E-02)
number of electron 1526.0004906 magnetization
augmentation part 272.7726679 magnetization
Broyden mixing:
rms(total) = 0.23984E+00 rms(broyden)= 0.23980E+00
rms(prec ) = 0.26146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
3.2881 3.2881 2.0841 1.7614 1.7614 1.0412 1.0412 0.7393 0.7393 0.6272
0.6272 0.4034 0.4034 0.3506 0.3506 0.0712 0.2988 0.2759 0.1002 0.0862
0.2339 0.2086 0.2036 0.1812 0.1709 0.1732 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -650966.74556908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.65054923
PAW double counting = 198398.00061835 -196824.99148257
entropy T*S EENTRO = -0.03398345
eigenvalues EBANDS = -27153.98994933
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.12962765 eV
energy without entropy = -1072.09564421 energy(sigma->0) = -1072.11829984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2139: real time 0.2138
SETDIJ: cpu time 0.0919: real time 0.0919
EDDAV: cpu time 149.3331: real time 149.4071
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.8771: real time 0.8883
MIXING: cpu time 0.0403: real time 0.0403
--------------------------------------------
LOOP: cpu time 150.5631: real time 150.6482
eigenvalue-minimisations : 9128
total energy-change (2. order) : 0.1791326E-01 (-0.4162496E-02)
number of electron 1526.0004907 magnetization
augmentation part 272.7722063 magnetization
Broyden mixing:
rms(total) = 0.16399E+00 rms(broyden)= 0.16396E+00
rms(prec ) = 0.18397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
3.4756 3.4756 1.9486 1.7709 1.7709 1.0418 1.0418 0.9612 0.7467 0.7266
0.7266 0.4720 0.4720 0.3525 0.3525 0.3430 0.3192 0.0712 0.1002 0.0862
0.2650 0.2278 0.2100 0.1963 0.1830 0.1705 0.1731 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651008.71799351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.50089290
PAW double counting = 198125.31661579 -196553.03787617
entropy T*S EENTRO = -0.03473560
eigenvalues EBANDS = -27111.11880699
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.11171439 eV
energy without entropy = -1072.07697879 energy(sigma->0) = -1072.10013586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2309: real time 0.2312
SETDIJ: cpu time 0.0999: real time 0.0999
EDDAV: cpu time 154.6659: real time 154.7538
DOS: cpu time 0.0184: real time 0.0184
CHARGE: cpu time 0.7102: real time 0.7177
MIXING: cpu time 0.0384: real time 0.0384
--------------------------------------------
LOOP: cpu time 155.7643: real time 155.8600
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.4516897E-02 (-0.3692636E-02)
number of electron 1526.0004908 magnetization
augmentation part 272.8015091 magnetization
Broyden mixing:
rms(total) = 0.94273E-01 rms(broyden)= 0.94239E-01
rms(prec ) = 0.10697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
4.3897 3.2023 1.7656 1.7656 1.9535 1.2614 1.2614 0.9446 0.9446 0.6770
0.6770 0.5769 0.4543 0.4213 0.3521 0.3521 0.3331 0.0712 0.2937 0.1002
0.0862 0.2603 0.2281 0.2101 0.1946 0.1826 0.1706 0.1731 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651036.27322466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.23131890
PAW double counting = 197776.32893283 -196205.03115118
entropy T*S EENTRO = -0.03304378
eigenvalues EBANDS = -27082.31021880
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.10719750 eV
energy without entropy = -1072.07415372 energy(sigma->0) = -1072.09618290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.3253: real time 0.3252
SETDIJ: cpu time 0.0722: real time 0.0722
EDDAV: cpu time 155.5077: real time 155.5707
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.6820: real time 0.6901
MIXING: cpu time 0.0366: real time 0.0366
--------------------------------------------
LOOP: cpu time 156.6316: real time 156.7026
eigenvalue-minimisations : 9568
total energy-change (2. order) :-0.3561577E-02 (-0.2015908E-02)
number of electron 1526.0004909 magnetization
augmentation part 272.8233903 magnetization
Broyden mixing:
rms(total) = 0.67371E-01 rms(broyden)= 0.67351E-01
rms(prec ) = 0.75879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
5.2566 2.8444 1.7652 1.7652 1.8395 1.8395 1.0921 1.0021 1.0021 0.7017
0.7017 0.6217 0.4586 0.4586 0.3522 0.3522 0.3587 0.0712 0.3130 0.1002
0.0862 0.2856 0.2602 0.2279 0.2101 0.1942 0.1827 0.1706 0.1731 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651049.86567148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.11408839
PAW double counting = 197685.31596175 -196114.40670403
entropy T*S EENTRO = -0.03434388
eigenvalues EBANDS = -27068.21427903
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.11075907 eV
energy without entropy = -1072.07641519 energy(sigma->0) = -1072.09931111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1918: real time 0.1918
SETDIJ: cpu time 0.0950: real time 0.0950
EDDAV: cpu time 147.7711: real time 147.8285
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7059: real time 0.7143
MIXING: cpu time 0.0456: real time 0.0456
--------------------------------------------
LOOP: cpu time 148.8148: real time 148.8805
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.8189912E-02 (-0.1654377E-02)
number of electron 1526.0004908 magnetization
augmentation part 272.8279046 magnetization
Broyden mixing:
rms(total) = 0.74004E-01 rms(broyden)= 0.73901E-01
rms(prec ) = 0.86907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8391
5.5326 2.5763 2.3071 2.3071 1.7608 1.7608 1.0686 1.0686 0.7776 0.7776
0.6806 0.6806 0.4807 0.4807 0.3524 0.3524 0.3823 0.3270 0.0712 0.1002
0.0862 0.2904 0.2629 0.2293 0.2100 0.2147 0.1943 0.1826 0.1706 0.1731
0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651068.70306692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.09466299
PAW double counting = 197657.75148539 -196087.02064919
entropy T*S EENTRO = -0.03412620
eigenvalues EBANDS = -27049.18744426
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.11894898 eV
energy without entropy = -1072.08482278 energy(sigma->0) = -1072.10757358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1945: real time 0.1944
SETDIJ: cpu time 0.0817: real time 0.0816
EDDAV: cpu time 150.1821: real time 150.2440
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7111: real time 0.7240
MIXING: cpu time 0.0407: real time 0.0407
--------------------------------------------
LOOP: cpu time 151.2168: real time 151.2915
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.3413686E-02 (-0.6997337E-03)
number of electron 1526.0004910 magnetization
augmentation part 272.8377867 magnetization
Broyden mixing:
rms(total) = 0.38549E-01 rms(broyden)= 0.38503E-01
rms(prec ) = 0.43101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
5.4388 2.6088 2.6088 2.4168 1.7662 1.7662 1.1127 1.1127 0.8147 0.8147
0.6614 0.6614 0.5226 0.5226 0.3521 0.3521 0.3850 0.3850 0.0712 0.3065
0.3022 0.1002 0.0862 0.2607 0.2272 0.2106 0.1521 0.1705 0.1731 0.1826
0.1949 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651078.30494177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.02431039
PAW double counting = 197558.62671990 -195988.14159112
entropy T*S EENTRO = -0.03504886
eigenvalues EBANDS = -27039.27200039
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.12236267 eV
energy without entropy = -1072.08731381 energy(sigma->0) = -1072.11067972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2367: real time 0.2366
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 152.1942: real time 152.2868
DOS: cpu time 0.0081: real time 0.0081
CHARGE: cpu time 0.7573: real time 0.7659
MIXING: cpu time 0.0417: real time 0.0417
--------------------------------------------
LOOP: cpu time 153.3194: real time 153.4206
eigenvalue-minimisations : 9184
total energy-change (2. order) :-0.3355216E-02 (-0.3099659E-03)
number of electron 1526.0004909 magnetization
augmentation part 272.8370611 magnetization
Broyden mixing:
rms(total) = 0.38116E-01 rms(broyden)= 0.38105E-01
rms(prec ) = 0.45810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
5.2871 2.9140 2.9140 2.3572 1.7700 1.7700 1.1677 1.1677 0.8564 0.8564
0.6823 0.6823 0.5707 0.5707 0.4162 0.4162 0.3518 0.3518 0.0712 0.1002
0.0862 0.3172 0.2911 0.2877 0.2569 0.2284 0.2100 0.1521 0.1706 0.1731
0.1946 0.1826 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651075.01616690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.05067665
PAW double counting = 197601.31339298 -196030.68001131
entropy T*S EENTRO = -0.03351525
eigenvalues EBANDS = -27042.74028325
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.12571789 eV
energy without entropy = -1072.09220263 energy(sigma->0) = -1072.11454614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1846: real time 0.1846
SETDIJ: cpu time 0.0872: real time 0.0872
EDDAV: cpu time 150.2649: real time 150.3384
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7637: real time 0.7712
MIXING: cpu time 0.0425: real time 0.0425
--------------------------------------------
LOOP: cpu time 151.3490: real time 151.4300
eigenvalue-minimisations : 9272
total energy-change (2. order) :-0.2795159E-02 (-0.2163387E-03)
number of electron 1526.0004909 magnetization
augmentation part 272.8377200 magnetization
Broyden mixing:
rms(total) = 0.24571E-01 rms(broyden)= 0.24541E-01
rms(prec ) = 0.27941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
5.7731 3.0561 3.0561 2.2945 1.7727 1.7727 1.2637 1.2637 0.9146 0.9146
0.7146 0.7146 0.6162 0.6162 0.4423 0.4423 0.3522 0.3522 0.0712 0.3338
0.3338 0.1002 0.0862 0.2987 0.2617 0.2317 0.2280 0.2102 0.1521 0.1943
0.1705 0.1731 0.1825 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651073.87924426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.05175226
PAW double counting = 197609.15603923 -196038.46513369
entropy T*S EENTRO = -0.03349455
eigenvalues EBANDS = -27043.93862122
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.12851305 eV
energy without entropy = -1072.09501849 energy(sigma->0) = -1072.11734819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1996: real time 0.1995
SETDIJ: cpu time 0.2248: real time 0.2248
EDDAV: cpu time 128.2952: real time 128.3828
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6069: real time 0.6164
MIXING: cpu time 0.0496: real time 0.0496
--------------------------------------------
LOOP: cpu time 129.3825: real time 129.4796
eigenvalue-minimisations : 8872
total energy-change (2. order) :-0.2830563E-02 (-0.1503622E-03)
number of electron 1526.0004910 magnetization
augmentation part 272.8347198 magnetization
Broyden mixing:
rms(total) = 0.19215E-01 rms(broyden)= 0.19206E-01
rms(prec ) = 0.20716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
5.8250 3.1006 3.1006 2.3073 1.7742 1.7742 1.3928 1.3928 0.9657 0.9657
0.7417 0.7417 0.6556 0.6556 0.4613 0.4613 0.3523 0.3523 0.3849 0.3849
0.0712 0.1002 0.0862 0.3146 0.2983 0.2596 0.2284 0.2237 0.2101 0.1521
0.1943 0.1705 0.1731 0.1823 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651081.30783772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.05733992
PAW double counting = 197602.81262310 -196032.14117303
entropy T*S EENTRO = -0.03414589
eigenvalues EBANDS = -27036.49833917
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13134361 eV
energy without entropy = -1072.09719772 energy(sigma->0) = -1072.11996164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0837: real time 0.0837
EDDAV: cpu time 116.6991: real time 116.7882
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.6841: real time 0.6943
MIXING: cpu time 0.0925: real time 0.0944
--------------------------------------------
LOOP: cpu time 117.7837: real time 117.8848
eigenvalue-minimisations : 9040
total energy-change (2. order) :-0.9740971E-03 (-0.7501913E-04)
number of electron 1526.0004910 magnetization
augmentation part 272.8329211 magnetization
Broyden mixing:
rms(total) = 0.15824E-01 rms(broyden)= 0.15807E-01
rms(prec ) = 0.18045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8763
5.9529 2.8671 2.8671 2.4176 2.1979 1.7714 1.7714 1.1004 1.1004 0.9184
0.9184 0.7003 0.7003 0.5583 0.5583 0.4717 0.4102 0.4102 0.3520 0.3520
0.0712 0.1002 0.0862 0.3111 0.3111 0.2924 0.2614 0.2278 0.2239 0.2102
0.1521 0.1943 0.1705 0.1731 0.1821 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651082.54530228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.06615708
PAW double counting = 197609.89270274 -196039.19451587
entropy T*S EENTRO = -0.03402259
eigenvalues EBANDS = -27035.29752599
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13231771 eV
energy without entropy = -1072.09829512 energy(sigma->0) = -1072.12097684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.4245: real time 0.4244
SETDIJ: cpu time 0.0707: real time 0.0707
EDDAV: cpu time 99.8004: real time 99.8669
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.6352: real time 0.6397
MIXING: cpu time 0.0508: real time 0.0508
--------------------------------------------
LOOP: cpu time 100.9855: real time 101.0563
eigenvalue-minimisations : 8000
total energy-change (2. order) :-0.8593067E-03 (-0.2449227E-04)
number of electron 1526.0004910 magnetization
augmentation part 272.8314919 magnetization
Broyden mixing:
rms(total) = 0.16658E-01 rms(broyden)= 0.16657E-01
rms(prec ) = 0.18462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
6.1239 2.9492 2.8897 2.8897 2.1243 1.7712 1.7712 1.1465 1.1465 0.9337
0.9337 0.7346 0.7346 0.6517 0.6517 0.5377 0.4429 0.4429 0.3522 0.3522
0.0712 0.3691 0.1002 0.0862 0.3221 0.3221 0.2971 0.2599 0.2279 0.2234
0.2102 0.1521 0.1943 0.1705 0.1731 0.1828 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651083.61754629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.08453463
PAW double counting = 197636.78083029 -196066.02635222
entropy T*S EENTRO = -0.03453916
eigenvalues EBANDS = -27034.30029345
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13317701 eV
energy without entropy = -1072.09863785 energy(sigma->0) = -1072.12166396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1970: real time 0.1970
SETDIJ: cpu time 0.0555: real time 0.0555
EDDAV: cpu time 91.7087: real time 91.7763
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5734: real time 0.5847
MIXING: cpu time 0.0437: real time 0.0437
--------------------------------------------
LOOP: cpu time 92.5829: real time 92.6617
eigenvalue-minimisations : 7408
total energy-change (2. order) :-0.5368840E-03 (-0.1267989E-04)
number of electron 1526.0004910 magnetization
augmentation part 272.8318174 magnetization
Broyden mixing:
rms(total) = 0.16299E-01 rms(broyden)= 0.16298E-01
rms(prec ) = 0.19304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
6.2511 3.4689 2.8606 2.8606 2.0564 1.7720 1.7720 1.2284 1.2284 0.9840
0.9840 0.8113 0.8113 0.6819 0.6819 0.5305 0.4517 0.4517 0.3522 0.3522
0.3930 0.3850 0.0712 0.1002 0.0862 0.3100 0.3100 0.2917 0.2603 0.2279
0.2235 0.2102 0.1521 0.1943 0.1705 0.1731 0.1828 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651085.13488666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.07839908
PAW double counting = 197624.93769457 -196054.20837999
entropy T*S EENTRO = -0.03466227
eigenvalues EBANDS = -27032.75206782
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13371390 eV
energy without entropy = -1072.09905162 energy(sigma->0) = -1072.12215981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1637: real time 0.1636
SETDIJ: cpu time 0.0490: real time 0.0490
EDDAV: cpu time 95.8047: real time 95.8760
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6265: real time 0.6347
MIXING: cpu time 0.0552: real time 0.0552
--------------------------------------------
LOOP: cpu time 96.7056: real time 96.7850
eigenvalue-minimisations : 7264
total energy-change (2. order) :-0.3190273E-03 (-0.1065461E-04)
number of electron 1526.0004911 magnetization
augmentation part 272.8334974 magnetization
Broyden mixing:
rms(total) = 0.15460E-01 rms(broyden)= 0.15459E-01
rms(prec ) = 0.19503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
6.4452 3.9040 2.7901 2.7901 2.1474 1.7723 1.7723 1.3249 1.3249 1.0125
1.0125 0.8349 0.8349 0.6933 0.6933 0.5399 0.5399 0.4366 0.4366 0.3521
0.3521 0.3792 0.0712 0.1002 0.0862 0.3102 0.3102 0.2980 0.2923 0.2601
0.2279 0.2234 0.2102 0.1521 0.1943 0.1705 0.1731 0.1828 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651085.95857129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.06314818
PAW double counting = 197606.52092300 -196035.83771725
entropy T*S EENTRO = -0.03478102
eigenvalues EBANDS = -27031.86722373
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13403292 eV
energy without entropy = -1072.09925190 energy(sigma->0) = -1072.12243925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1929: real time 0.1928
SETDIJ: cpu time 0.0781: real time 0.0780
EDDAV: cpu time 85.7672: real time 85.8271
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.6751: real time 0.6844
MIXING: cpu time 0.0457: real time 0.0457
--------------------------------------------
LOOP: cpu time 86.7627: real time 86.8317
eigenvalue-minimisations : 6576
total energy-change (2. order) :-0.1360796E-03 (-0.5233987E-05)
number of electron 1526.0004911 magnetization
augmentation part 272.8354038 magnetization
Broyden mixing:
rms(total) = 0.13576E-01 rms(broyden)= 0.13575E-01
rms(prec ) = 0.17613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
6.5676 3.9496 2.7092 2.7092 2.4215 1.7725 1.7725 1.3849 1.3849 1.0188
1.0188 0.8362 0.8362 0.7038 0.7038 0.5780 0.5780 0.4458 0.4458 0.3522
0.3522 0.0712 0.3957 0.3759 0.1002 0.0862 0.3176 0.3176 0.2956 0.2592
0.2564 0.2279 0.2234 0.2102 0.1521 0.1943 0.1705 0.1731 0.1828 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651086.39814158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.05213304
PAW double counting = 197595.63764027 -196024.98768672
entropy T*S EENTRO = -0.03495673
eigenvalues EBANDS = -27031.38334648
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13416900 eV
energy without entropy = -1072.09921227 energy(sigma->0) = -1072.12251676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1521: real time 0.1520
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 78.5223: real time 78.5999
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5831: real time 0.5909
MIXING: cpu time 0.0460: real time 0.0460
--------------------------------------------
LOOP: cpu time 79.3616: real time 79.4469
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.3621913E-04 (-0.1680493E-05)
number of electron 1526.0004911 magnetization
augmentation part 272.8360720 magnetization
Broyden mixing:
rms(total) = 0.11914E-01 rms(broyden)= 0.11914E-01
rms(prec ) = 0.15430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
6.5699 4.0113 2.6958 2.6958 2.5235 1.7725 1.7725 1.4449 1.4449 1.0168
1.0168 0.8237 0.8237 0.7073 0.7073 0.5959 0.5959 0.4811 0.4811 0.3522
0.3522 0.3995 0.3995 0.0712 0.1002 0.0862 0.3483 0.3116 0.3116 0.2914
0.2607 0.2468 0.2279 0.2234 0.2102 0.1521 0.1705 0.1731 0.1943 0.1828
0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651086.55910696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.04835277
PAW double counting = 197592.16395808 -196021.52718191
entropy T*S EENTRO = -0.03499678
eigenvalues EBANDS = -27031.20541962
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13420522 eV
energy without entropy = -1072.09920844 energy(sigma->0) = -1072.12253963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1612: real time 0.1611
SETDIJ: cpu time 0.0674: real time 0.0674
EDDAV: cpu time 70.8278: real time 70.9347
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7073: real time 0.7138
MIXING: cpu time 0.0589: real time 0.0589
--------------------------------------------
LOOP: cpu time 71.8277: real time 71.9410
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.1493053E-04 (-0.5064135E-06)
number of electron 1526.0004911 magnetization
augmentation part 272.8363560 magnetization
Broyden mixing:
rms(total) = 0.11195E-01 rms(broyden)= 0.11195E-01
rms(prec ) = 0.14507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
6.5930 4.2183 2.7971 2.7971 2.3374 1.7725 1.7725 1.5484 1.5484 1.0197
1.0197 0.8221 0.8221 0.7586 0.7586 0.6821 0.6821 0.5048 0.5048 0.4203
0.4203 0.3521 0.3521 0.3748 0.0712 0.1002 0.0862 0.3166 0.3166 0.2991
0.2991 0.2600 0.1521 0.2362 0.2279 0.2234 0.2102 0.1705 0.1731 0.1943
0.1828 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651086.57450636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.04762732
PAW double counting = 197591.83996882 -196021.20616712
entropy T*S EENTRO = -0.03501836
eigenvalues EBANDS = -27031.18631365
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13422015 eV
energy without entropy = -1072.09920179 energy(sigma->0) = -1072.12254737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1970: real time 0.1970
SETDIJ: cpu time 0.0843: real time 0.0843
EDDAV: cpu time 71.8758: real time 71.9365
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.5865: real time 0.5965
MIXING: cpu time 0.0761: real time 0.0761
--------------------------------------------
LOOP: cpu time 72.8256: real time 72.8963
eigenvalue-minimisations : 5032
total energy-change (2. order) :-0.1664457E-04 (-0.5071872E-06)
number of electron 1526.0004911 magnetization
augmentation part 272.8365836 magnetization
Broyden mixing:
rms(total) = 0.97668E-02 rms(broyden)= 0.97666E-02
rms(prec ) = 0.12765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
6.6527 4.6376 2.7859 2.7859 1.7725 1.7725 2.1131 1.9620 1.9620 1.0739
1.0739 0.9671 0.9671 0.7897 0.7897 0.6950 0.6950 0.5574 0.5574 0.4495
0.4495 0.3522 0.3522 0.3863 0.3863 0.0712 0.1002 0.0862 0.3148 0.3148
0.3004 0.2873 0.2603 0.1521 0.2346 0.2279 0.2234 0.2102 0.1705 0.1731
0.1943 0.1828 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651086.65161254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.04666973
PAW double counting = 197590.99593294 -196020.36610533
entropy T*S EENTRO = -0.03504817
eigenvalues EBANDS = -27031.10426261
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13423680 eV
energy without entropy = -1072.09918862 energy(sigma->0) = -1072.12255407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1671: real time 0.1671
SETDIJ: cpu time 0.0654: real time 0.0654
EDDAV: cpu time 73.8005: real time 73.8861
DOS: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 74.0384: real time 74.1239
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.4987698E-05 (-0.1158677E-05)
number of electron 1526.0004911 magnetization
augmentation part 272.8365836 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 456749.50817865
-Hartree energ DENC = -651086.63347162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.04677259
PAW double counting = 197591.17894861 -196020.54953310
entropy T*S EENTRO = -0.03499469
eigenvalues EBANDS = -27031.12215278
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.13424179 eV
energy without entropy = -1072.09924710 energy(sigma->0) = -1072.12257689
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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6 -74.5825 7 -74.1962 8 -74.5241 9 -74.6306 10 -74.2613
11 -74.4014 12 -74.5727 13 -74.3669 14 -74.3450 15 -74.6395
16 -74.6294 17 -74.6548 18 -74.5824 19 -74.2521 20 -74.5234
21 -74.6364 22 -74.5779 23 -74.5111 24 -74.5736 25 -74.3668
26 -74.0159 27 -74.6525 28 -74.6399 29 -74.6593 30 -74.5855
31 -74.1922 32 -74.5215 33 -74.6296 34 -74.4541 35 -74.5196
36 -74.5743 37 -74.3671 38 -74.5385 39 -74.6505 40 -74.6292
41 -74.6579 42 -74.5707 43 -74.1466 44 -74.5244 45 -74.6297
46 -74.3972 47 -74.5249 48 -74.5733 49 -74.3674 50 -74.1305
51 -74.6412 52 -74.6317 53 -74.6596 54 -74.5319 55 -74.2876
56 -74.5241 57 -74.6347 58 -74.2932 59 -74.4817 60 -74.5762
61 -74.3624 62 -74.3221 63 -74.6317 64 -74.6280 65 -74.6659
66 -74.5822 67 -74.5956 68 -74.5238 69 -74.6337 70 -74.5786
71 -74.5366 72 -74.5736 73 -74.3664 74 -74.5136 75 -74.6400
76 -74.6283 77 -74.6553 78 -74.5302 79 -74.2510 80 -74.5222
81 -74.6360 82 -74.0548 83 -74.5090 84 -74.5733 85 -74.3676
86 -74.5404 87 -74.6286 88 -74.6292 89 -74.6637 90 -74.5672
91 -75.2746 92 -74.5244 93 -74.6425 94 -74.4460 95 -75.1678
96 -74.5732 97 -74.3675 98 -74.4997 99 -74.6399 100 -74.6308
101 -74.6605 102 -74.5815 103 -74.2668 104 -74.5244 105 -74.6358
106 -74.2593 107 -74.4751 108 -74.5730 109 -99.4214
E-fermi : 7.1334 XC(G=0): -9.8890 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -55.1430 2.00000
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-----------------------------------------------------------------------------------------------
0.650E+01 -.670E+01 0.149E+02 0.157E-11 -.180E-11 0.209E-10 -.674E+01 0.686E+01 -.657E+01 0.154E+00 -.142E+00 -.824E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77766 0.78838 5.77562 0.009975 -0.005379 1.020872
2.34276 2.31588 23.38226 0.872319 0.513424 -1.567678
0.77766 0.78838 15.17238 0.015458 -0.007551 0.085069
2.34377 2.35449 13.60627 0.019156 0.074337 0.058077
0.77766 0.78838 12.04016 0.023233 -0.016311 0.121113
2.34377 2.35449 16.73849 0.038240 0.074398 0.027529
1.87645 9.15767 23.92063 -10.360688 10.790387 8.523004
2.34377 2.35449 7.34182 0.011189 -0.007566 -1.397235
0.77766 0.78838 8.90795 -0.004547 0.006606 -0.033307
2.34377 2.35449 19.87071 -8.273831 3.867489 -3.277564
0.77766 0.78838 18.30460 0.672841 -0.641693 -0.718289
2.34377 2.35449 10.47406 0.019029 0.010736 -0.110714
0.77766 3.92060 5.77562 -0.011069 0.001705 1.000827
2.93707 5.63537 23.62683 -2.956013 -2.981733 1.108905
0.77766 3.92060 15.17238 -0.054325 0.067402 0.094324
2.34377 5.48671 13.60627 0.054854 -0.016419 0.022118
0.77766 3.92060 12.04016 -0.010615 -0.001172 0.137650
2.34377 5.48671 16.73849 -0.006780 -0.055999 0.083720
0.47004 3.29833 21.35217 2.502880 2.893554 5.475659
2.34377 5.48671 7.34182 -0.008580 0.012867 -1.389900
0.77766 3.92060 8.90795 -0.014935 0.002564 -0.056389
2.34377 5.48671 19.87071 0.342402 -0.042020 0.793297
0.77766 3.92060 18.30460 0.891022 0.021563 -0.339391
2.34377 5.48671 10.47406 0.016532 -0.014417 -0.090211
0.77766 7.05282 5.77562 0.020739 0.005531 0.975282
2.95296 8.01666 22.99147 6.501929 -7.464821 -9.974247
0.77766 7.05282 15.17238 -0.033397 -0.094429 0.032531
2.34377 8.61893 13.60627 0.023395 -0.037439 -0.063291
0.77766 7.05282 12.04016 -0.017643 0.006473 0.190450
2.34377 8.61893 16.73849 0.004194 -0.020881 0.153587
0.01314 6.93627 20.66209 13.958801 8.359286 16.333789
2.34377 8.61893 7.34182 -0.006124 0.004415 -1.426340
0.77766 7.05282 8.90795 -0.006398 0.011785 -0.017186
2.34377 8.61893 19.87071 -0.149652 0.079404 -0.296365
0.77766 7.05282 18.30460 1.667088 0.256357 -3.433339
2.34377 8.61893 10.47406 0.009298 -0.015418 -0.166513
3.90988 0.78838 5.77562 -0.005382 -0.019596 0.975807
5.00678 2.12513 23.04985 -0.255115 0.387026 0.357068
3.90988 0.78838 15.17238 0.100903 0.047106 0.045523
5.47599 2.35449 13.60627 -0.031792 -0.019000 -0.102757
3.90988 0.78838 12.04016 -0.006722 0.024481 0.193947
5.47599 2.35449 16.73849 -0.647502 -0.595735 -0.471844
4.01616 1.51023 20.67028 -6.931309 -13.078658 15.373997
5.47599 2.35449 7.34182 0.007204 -0.001795 -1.379850
3.90988 0.78838 8.90795 -0.011519 0.010076 -0.021110
5.47599 2.35449 19.87071 10.025366 1.520881 -5.931016
3.90988 0.78838 18.30460 -0.225343 -1.572636 -3.402126
5.47599 2.35449 10.47406 0.008025 -0.004495 -0.106221
3.90988 3.92060 5.77562 0.007901 0.010358 0.979028
4.73331 6.29310 22.54968 1.260481 -3.227127 -2.298558
3.90988 3.92060 15.17238 -0.049123 -0.056041 -0.044641
5.47599 5.48671 13.60627 -0.049678 0.040445 -0.077787
3.90988 3.92060 12.04016 -0.025309 -0.001279 0.132431
5.47599 5.48671 16.73849 -0.613918 0.635249 -0.762267
4.30455 4.22702 21.30306 -4.285051 -3.561706 4.006258
5.47599 5.48671 7.34182 -0.014690 0.016322 -1.383074
3.90988 3.92060 8.90795 -0.009967 -0.000004 -0.056928
5.47599 5.48671 19.87071 -11.589600 11.663561 -5.171623
3.90988 3.92060 18.30460 -0.679259 0.880413 -1.208973
5.47599 5.48671 10.47406 0.016072 -0.020249 -0.076676
3.90988 7.05282 5.77562 0.011401 -0.008394 0.979204
5.30350 8.01706 23.63025 3.503204 4.105853 2.073537
3.90988 7.05282 15.17238 -0.067253 0.069770 0.163244
5.47599 8.61893 13.60627 0.016010 -0.055185 0.020452
3.90988 7.05282 12.04016 -0.005773 0.013520 0.173428
5.47599 8.61893 16.73849 0.068122 -0.018181 0.100156
7.82588 3.16403 23.36188 -0.596774 0.731178 0.722030
5.47599 8.61893 7.34182 -0.016536 0.010845 -1.392645
3.90988 7.05282 8.90795 0.022322 -0.018624 0.003394
5.47599 8.61893 19.87071 0.032895 -0.315957 0.751047
3.90988 7.05282 18.30460 -0.575743 0.589329 0.299809
5.47599 8.61893 10.47406 0.012438 -0.022856 -0.093069
7.04210 0.78838 5.77562 0.000007 0.014457 1.002378
6.82611 4.17514 26.21280 1.272305 -1.267032 -3.418296
7.04210 0.78838 15.17238 -0.057965 0.051966 0.101375
8.60821 2.35449 13.60627 -0.006120 0.004017 -0.123109
7.04210 0.78838 12.04016 0.007486 0.014425 0.146107
8.60821 2.35449 16.73849 0.598177 -0.590798 -0.775660
7.68243 1.09580 21.34500 -3.006686 -2.594067 5.674120
8.60821 2.35449 7.34182 0.020030 -0.023592 -1.428210
7.04210 0.78838 8.90795 0.005166 0.017479 -0.057146
8.60821 2.35449 19.87071 2.576334 -2.460818 -5.709365
7.04210 0.78838 18.30460 -0.059307 -0.826352 -0.304534
8.60821 2.35449 10.47406 -0.017147 0.016830 -0.098726
7.04210 3.92060 5.77562 -0.001452 0.002391 0.987443
8.76419 5.89801 23.04722 -0.419526 -0.013784 0.502125
7.04210 3.92060 15.17238 0.063361 -0.068182 0.125320
8.60821 5.48671 13.60627 0.019540 0.026826 -0.095837
7.04210 3.92060 12.04016 0.019408 -0.016650 0.189070
8.60821 5.48671 16.73849 0.600451 0.658805 -0.454519
6.90113 4.09594 19.86112 1.847300 -1.895263 69.102242
8.60821 5.48671 7.34182 0.002156 -0.005302 -1.378438
7.04210 3.92060 8.90795 -0.002263 0.003877 -0.082852
8.60821 5.48671 19.87071 -1.247602 -11.179689 -6.893213
7.04210 3.92060 18.30460 5.562318 -7.046883 -67.726455
8.60821 5.48671 10.47406 0.007466 -0.005183 -0.103424
7.04210 7.05282 5.77562 -0.009333 -0.004561 0.978837
8.63617 8.59103 23.35140 -0.274902 -0.741496 -1.595036
7.04210 7.05282 15.17238 0.060308 0.059327 -0.033678
8.60821 8.61893 13.60627 -0.084659 -0.012402 0.046842
7.04210 7.05282 12.04016 0.007640 0.030032 0.135761
8.60821 8.61893 16.73849 -0.083916 -0.064457 0.019932
6.75099 6.66497 21.32601 3.615863 4.192873 3.487167
8.60821 8.61893 7.34182 0.005078 -0.010878 -1.394651
7.04210 7.05282 8.90795 0.000100 0.006385 -0.063536
8.60821 8.61893 19.87071 -3.774954 8.752737 -3.392027
7.04210 7.05282 18.30460 -0.948071 0.715024 -1.199402
8.60821 8.61893 10.47406 -0.013564 -0.015884 -0.107922
9.27682 1.68935 25.57481 -0.441990 0.479896 -1.311724
-----------------------------------------------------------------------------------
total drift: -0.082162 0.017065 0.121964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1072.1342417857 eV
energy without entropy= -1072.0992470965 energy(sigma->0) = -1072.12257689
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2804: real time 0.2804
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7058.9591: real time 7062.9608
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.142 5.872 3.405 11.419
2 2.123 5.839 3.355 11.316
3 2.173 5.997 3.354 11.524
4 2.174 5.996 3.357 11.528
5 2.174 5.998 3.348 11.521
6 2.173 5.996 3.357 11.526
7 2.142 5.916 3.978 12.036
8 2.173 5.987 3.348 11.509
9 2.172 5.994 3.357 11.522
10 2.181 5.967 3.697 11.845
11 2.175 5.981 3.386 11.542
12 2.173 5.996 3.363 11.531
13 2.143 5.872 3.404 11.419
14 2.132 5.842 3.607 11.581
15 2.174 5.996 3.352 11.523
16 2.174 5.997 3.356 11.526
17 2.174 5.998 3.350 11.522
18 2.172 5.993 3.362 11.527
19 2.155 5.910 3.549 11.614
20 2.173 5.987 3.348 11.509
21 2.172 5.994 3.355 11.521
22 2.149 5.933 3.349 11.431
23 2.167 5.985 3.392 11.544
24 2.173 5.996 3.362 11.531
25 2.143 5.871 3.405 11.419
26 2.158 5.973 4.098 12.230
27 2.174 5.996 3.352 11.523
28 2.174 5.995 3.358 11.527
29 2.174 5.998 3.349 11.521
30 2.172 5.992 3.364 11.529
31 2.200 6.024 4.270 12.494
32 2.173 5.988 3.348 11.508
33 2.172 5.994 3.357 11.522
34 2.145 5.916 3.359 11.420
35 2.180 6.002 3.429 11.612
36 2.172 5.997 3.362 11.531
37 2.143 5.871 3.405 11.419
38 2.120 5.848 3.357 11.325
39 2.174 5.996 3.353 11.523
40 2.174 5.996 3.357 11.528
41 2.174 5.998 3.349 11.521
42 2.172 5.993 3.371 11.537
43 2.204 6.015 4.217 12.436
44 2.173 5.987 3.349 11.509
45 2.172 5.994 3.357 11.522
46 2.202 6.030 4.035 12.267
47 2.181 6.003 3.428 11.612
48 2.173 5.997 3.362 11.531
49 2.143 5.872 3.404 11.418
50 2.195 5.955 3.932 12.083
51 2.174 5.996 3.352 11.522
52 2.174 5.996 3.356 11.527
53 2.174 5.998 3.350 11.522
54 2.172 5.990 3.384 11.547
55 2.171 5.955 3.578 11.704
56 2.173 5.988 3.347 11.508
57 2.172 5.994 3.356 11.522
58 2.225 6.028 3.969 12.222
59 2.167 5.988 3.407 11.561
60 2.172 5.997 3.361 11.531
61 2.143 5.872 3.405 11.419
62 2.135 5.850 3.676 11.661
63 2.172 5.996 3.357 11.525
64 2.174 5.997 3.356 11.527
65 2.174 5.999 3.347 11.520
66 2.171 5.993 3.362 11.527
67 2.113 5.851 3.279 11.244
68 2.173 5.987 3.348 11.509
69 2.172 5.994 3.356 11.522
70 2.149 5.933 3.351 11.433
71 2.175 5.985 3.363 11.523
72 2.173 5.996 3.362 11.531
73 2.143 5.872 3.404 11.419
74 2.073 5.761 3.446 11.280
75 2.174 5.996 3.353 11.523
76 2.174 5.995 3.359 11.528
77 2.174 5.998 3.350 11.522
78 2.174 5.988 3.380 11.542
79 2.155 5.909 3.561 11.624
80 2.173 5.987 3.349 11.509
81 2.172 5.994 3.355 11.521
82 2.200 5.997 3.876 12.073
83 2.167 5.986 3.391 11.544
84 2.173 5.997 3.362 11.531
85 2.143 5.872 3.404 11.418
86 2.124 5.851 3.355 11.330
87 2.174 5.997 3.357 11.529
88 2.174 5.996 3.357 11.528
89 2.174 5.997 3.351 11.522
90 2.172 5.993 3.372 11.537
91 2.256 6.207 4.981 13.444
92 2.173 5.987 3.349 11.509
93 2.172 5.995 3.353 11.520
94 2.205 6.043 4.098 12.345
95 2.228 6.191 4.413 12.832
96 2.173 5.997 3.362 11.531
97 2.143 5.872 3.404 11.419
98 2.119 5.836 3.341 11.295
99 2.174 5.996 3.352 11.522
100 2.174 5.996 3.357 11.528
101 2.174 5.998 3.349 11.522
102 2.173 5.996 3.357 11.526
103 2.173 5.959 3.593 11.725
104 2.173 5.987 3.348 11.509
105 2.172 5.994 3.355 11.521
106 2.182 5.970 3.709 11.861
107 2.167 5.987 3.410 11.563
108 2.173 5.996 3.363 11.531
109 1.107 0.758 9.866 11.731
--------------------------------------------------
tot 235.29 645.68 384.18 1265.15
total amount of memory used by VASP MPI-rank0 436010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22857. 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): 7202.578
User time (sec): 6213.660
System time (sec): 988.917
Elapsed time (sec): 7226.332
Maximum memory used (kb): 904924.
Average memory used (kb): 0.
Minor page faults: 1022201
Major page faults: 0
Voluntary context switches: 90425