vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.28 00:22:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.266 0.256 0.814- 7 2.51 26 2.85 55 2.90 43 3.06
3 0.083 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.250 0.250 0.473- 5 2.71 17 2.71 41 2.71 53 2.71 15 2.71 3 2.71 51 2.71 39 2.71
5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 84 2.71 36 2.71 12 2.71
6 0.250 0.250 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 23 2.71 47 2.71 59 2.71
7 0.046 0.123 0.790- 26 2.18 2 2.51 98 2.53 74 2.73
8 0.250 0.250 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 13 2.71 1 2.71 49 2.71 37 2.71
9 0.083 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.250 0.250 0.690- 11 2.71 23 2.71 47 2.71 59 2.71 55 2.71 43 2.96 19 3.00
11 0.083 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71
12 0.250 0.250 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 17 2.71 5 2.71 53 2.71 41 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.239 0.625 0.796- 31 2.15 19 2.62 55 2.93 22 3.09
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.250 0.584 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 27 2.71 63 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71
18 0.250 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 23 2.71 59 2.71 35 2.71 71 2.71
19 0.078 0.449 0.750- 86 2.22 94 2.62 14 2.62 22 2.67 31 2.80 82 2.95 10 3.00
20 0.250 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 25 2.71 61 2.71
21 0.083 0.417 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.250 0.584 0.690- 31 2.57 55 2.65 19 2.67 23 2.71 59 2.71 35 2.71 71 2.71 14 3.09
23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.250 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 29 2.71 65 2.71
25 0.083 0.750 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.206 0.960 0.803- 7 2.18 31 2.73 43 2.73 98 2.82 2 2.85
27 0.083 0.750 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 27 2.71 63 2.71
29 0.083 0.750 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 0.250 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.115 0.744 0.747- 14 2.15 22 2.57 34 2.64 26 2.73 19 2.80 94 2.91 106 2.97 98 3.07
32 0.250 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 25 2.71 61 2.71
33 0.083 0.750 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 31 2.64 43 2.64 11 2.71 47 2.71 35 2.71 71 2.71
35 0.083 0.750 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.250 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 29 2.71 65 2.71
37 0.416 0.084 0.201- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.644 0.262 0.796- 74 2.11 79 2.23 91 2.23 55 3.05 46 3.12
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.583 0.250 0.473- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71 12 2.71
42 0.583 0.250 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 0.422 0.053 0.747- 62 2.15 70 2.58 34 2.64 26 2.73 79 2.80 46 2.91 10 2.96 2 3.06
44 0.583 0.250 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.583 0.250 0.690- 79 2.61 59 2.71 47 2.71 83 2.71 95 2.71 55 2.75 43 2.91 91 3.10
38 3.12
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.583 0.250 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.883 0.285 0.895- 74 2.18
51 0.416 0.417 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 48 2.71 24 2.71 12 2.71
54 0.583 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 71 2.71 95 2.71 107 2.71
55 0.413 0.423 0.744- 22 2.65 58 2.69 10 2.71 46 2.75 91 2.78 2 2.90 14 2.93 38 3.05
59 3.11
56 0.583 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.417 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.583 0.584 0.690- 91 2.58 103 2.69 55 2.69 59 2.71 71 2.71 95 2.71 107 2.71
59 0.416 0.417 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
55 3.11
60 0.583 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71
61 0.416 0.750 0.201- 67 2.46 56 2.71 68 2.71 32 2.71 20 2.71
62 0.541 0.928 0.796- 43 2.15 79 2.61 103 2.92 70 3.08
63 0.416 0.750 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.750 0.418- 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 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71
67 0.358 0.804 0.119- 61 2.46
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.750 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 43 2.58 103 2.65 79 2.67 47 2.71 71 2.71 83 2.71 107 2.71 62 3.08
71 0.416 0.750 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.750 0.084 0.201- 68 2.71 104 2.71 44 2.71 80 2.71
74 0.850 0.316 0.820- 38 2.11 86 2.12 50 2.18 91 2.62 7 2.73
75 0.750 0.084 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71
76 0.916 0.250 0.473- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 64 2.71 100 2.71 40 2.71 76 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.250 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.718 0.089 0.750- 38 2.23 62 2.61 46 2.61 70 2.67 43 2.80 82 2.95 106 3.00
80 0.916 0.250 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.309- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71
82 0.916 0.250 0.690- 11 2.71 23 2.71 83 2.71 95 2.71 19 2.95 79 2.95
83 0.750 0.084 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71
84 0.916 0.250 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 56 2.71 92 2.71 44 2.71 80 2.71
86 0.905 0.522 0.796- 74 2.12 19 2.22 91 2.23 103 3.06 94 3.11
87 0.750 0.417 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 2.71
88 0.916 0.584 0.473- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.750 0.417 0.418- 52 2.71 88 2.71 40 2.71 76 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71
91 0.699 0.468 0.762- 38 2.23 86 2.23 58 2.58 109 2.60 74 2.62 103 2.77 55 2.78 94 3.10
46 3.10
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.750 0.417 0.309- 60 2.71 96 2.71 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71 80 2.71
94 0.916 0.584 0.690- 19 2.62 23 2.71 35 2.71 95 2.71 107 2.71 103 2.75 31 2.91 91 3.10
86 3.11
95 0.750 0.417 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.750 0.750 0.201- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.913 0.901 0.814- 7 2.53 26 2.82 103 2.92 31 3.07
99 0.750 0.750 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 64 2.71 52 2.71 100 2.71 88 2.71
100 0.916 0.917 0.473- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.750 0.750 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 72 2.71 96 2.71 108 2.71
102 0.916 0.917 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 35 2.71 83 2.71 107 2.71
103 0.744 0.754 0.744- 70 2.65 58 2.69 106 2.71 94 2.75 91 2.77 98 2.92 62 2.92 86 3.06
107 3.11
104 0.916 0.917 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.750 0.750 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 68 2.71 56 2.71 104 2.71 92 2.71
106 0.916 0.917 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 103 2.71 31 2.97 79 3.00
107 0.750 0.750 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 66 2.71 54 2.71 102 2.71 90 2.71
103 3.11
108 0.916 0.917 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.570 0.597 0.830- 91 2.60
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)
0.082950550 0.083711000 0.200673890
0.266270530 0.255550320 0.813607400
0.082950550 0.083711000 0.527026140
0.249617220 0.250377670 0.472634720
0.082950550 0.083711000 0.418243310
0.249617220 0.250377670 0.581417550
0.045697290 0.123037680 0.790238810
0.249617220 0.250377670 0.255068430
0.082950550 0.083711000 0.309460480
0.249617220 0.250377670 0.690200380
0.082950550 0.083711000 0.635808970
0.249617220 0.250377670 0.363851890
0.082950550 0.417044340 0.200673890
0.238712410 0.625342870 0.796491010
0.082950550 0.417044340 0.527026140
0.249617220 0.583711000 0.472634720
0.082950550 0.417044340 0.418243310
0.249617220 0.583711000 0.581417550
0.077937780 0.448712200 0.749637290
0.249617220 0.583711000 0.255068430
0.082950550 0.417044340 0.309460480
0.249617220 0.583711000 0.690200380
0.082950550 0.417044340 0.635808970
0.249617220 0.583711000 0.363851890
0.082950550 0.750377670 0.200673890
0.205588280 0.960313160 0.803490080
0.082950550 0.750377670 0.527026140
0.249617220 0.917044340 0.472634720
0.082950550 0.750377670 0.418243310
0.249617220 0.917044340 0.581417550
0.114623740 0.744372000 0.747372160
0.249617220 0.917044340 0.255068430
0.082950550 0.750377670 0.309460480
0.249617220 0.917044340 0.690200380
0.082950550 0.750377670 0.635808970
0.249617220 0.917044340 0.363851890
0.416283890 0.083711000 0.200673890
0.644421550 0.262468550 0.796476710
0.416283890 0.083711000 0.527026140
0.582950550 0.250377670 0.472634720
0.416283890 0.083711000 0.418243310
0.582950550 0.250377670 0.581417550
0.421509670 0.052570460 0.747490300
0.582950550 0.250377670 0.255068430
0.416283890 0.083711000 0.309460480
0.582950550 0.250377670 0.690200380
0.416283890 0.083711000 0.635808970
0.582950550 0.250377670 0.363851890
0.416283890 0.417044340 0.200673890
0.883060660 0.284981410 0.894534380
0.416283890 0.417044340 0.527026140
0.582950550 0.583711000 0.472634720
0.416283890 0.417044340 0.418243310
0.582950550 0.583711000 0.581417550
0.412599550 0.423103160 0.743811360
0.582950550 0.583711000 0.255068430
0.416283890 0.417044340 0.309460480
0.582950550 0.583711000 0.690200380
0.416283890 0.417044340 0.635808970
0.582950550 0.583711000 0.363851890
0.416283890 0.750377670 0.200673890
0.541353210 0.927995030 0.796192860
0.416283890 0.750377670 0.527026140
0.582950550 0.917044340 0.472634720
0.416283890 0.750377670 0.418243310
0.582950550 0.917044340 0.581417550
0.357774270 0.803946830 0.119094500
0.582950550 0.917044340 0.255068430
0.416283890 0.750377670 0.309460480
0.582950550 0.917044340 0.690200380
0.416283890 0.750377670 0.635808970
0.582950550 0.917044340 0.363851890
0.749617220 0.083711000 0.200673890
0.849735610 0.316091020 0.820370660
0.749617220 0.083711000 0.527026140
0.916283890 0.250377670 0.472634720
0.749617220 0.083711000 0.418243310
0.916283890 0.250377670 0.581417550
0.717727870 0.088723880 0.749571880
0.916283890 0.250377670 0.255068430
0.749617220 0.083711000 0.309460480
0.916283890 0.250377670 0.690200380
0.749617220 0.083711000 0.635808970
0.916283890 0.250377670 0.363851890
0.749617220 0.417044340 0.200673890
0.905197220 0.522079310 0.796353030
0.749617220 0.417044340 0.527026140
0.916283890 0.583711000 0.472634720
0.749617220 0.417044340 0.418243310
0.916283890 0.583711000 0.581417550
0.699432860 0.467607790 0.761776260
0.916283890 0.583711000 0.255068430
0.749617220 0.417044340 0.309460480
0.916283890 0.583711000 0.690200380
0.749617220 0.417044340 0.635808970
0.916283890 0.583711000 0.363851890
0.749617220 0.750377670 0.200673890
0.912837480 0.900559250 0.814081670
0.749617220 0.750377670 0.527026140
0.916283890 0.917044340 0.472634720
0.749617220 0.750377670 0.418243310
0.916283890 0.917044340 0.581417550
0.743545000 0.754105050 0.743800030
0.916283890 0.917044340 0.255068430
0.749617220 0.750377670 0.309460480
0.916283890 0.917044340 0.690200380
0.749617220 0.750377670 0.635808970
0.916283890 0.917044340 0.363851890
0.569694910 0.596794230 0.829533680
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)
0.08295055 0.08371100 0.20067389
0.26627053 0.25555032 0.81360740
0.08295055 0.08371100 0.52702614
0.24961722 0.25037767 0.47263472
0.08295055 0.08371100 0.41824331
0.24961722 0.25037767 0.58141755
0.04569729 0.12303768 0.79023881
0.24961722 0.25037767 0.25506843
0.08295055 0.08371100 0.30946048
0.24961722 0.25037767 0.69020038
0.08295055 0.08371100 0.63580897
0.24961722 0.25037767 0.36385189
0.08295055 0.41704434 0.20067389
0.23871241 0.62534287 0.79649101
0.08295055 0.41704434 0.52702614
0.24961722 0.58371100 0.47263472
0.08295055 0.41704434 0.41824331
0.24961722 0.58371100 0.58141755
0.07793778 0.44871220 0.74963729
0.24961722 0.58371100 0.25506843
0.08295055 0.41704434 0.30946048
0.24961722 0.58371100 0.69020038
0.08295055 0.41704434 0.63580897
0.24961722 0.58371100 0.36385189
0.08295055 0.75037767 0.20067389
0.20558828 0.96031316 0.80349008
0.08295055 0.75037767 0.52702614
0.24961722 0.91704434 0.47263472
0.08295055 0.75037767 0.41824331
0.24961722 0.91704434 0.58141755
0.11462374 0.74437200 0.74737216
0.24961722 0.91704434 0.25506843
0.08295055 0.75037767 0.30946048
0.24961722 0.91704434 0.69020038
0.08295055 0.75037767 0.63580897
0.24961722 0.91704434 0.36385189
0.41628389 0.08371100 0.20067389
0.64442155 0.26246855 0.79647671
0.41628389 0.08371100 0.52702614
0.58295055 0.25037767 0.47263472
0.41628389 0.08371100 0.41824331
0.58295055 0.25037767 0.58141755
0.42150967 0.05257046 0.74749030
0.58295055 0.25037767 0.25506843
0.41628389 0.08371100 0.30946048
0.58295055 0.25037767 0.69020038
0.41628389 0.08371100 0.63580897
0.58295055 0.25037767 0.36385189
0.41628389 0.41704434 0.20067389
0.88306066 0.28498141 0.89453438
0.41628389 0.41704434 0.52702614
0.58295055 0.58371100 0.47263472
0.41628389 0.41704434 0.41824331
0.58295055 0.58371100 0.58141755
0.41259955 0.42310316 0.74381136
0.58295055 0.58371100 0.25506843
0.41628389 0.41704434 0.30946048
0.58295055 0.58371100 0.69020038
0.41628389 0.41704434 0.63580897
0.58295055 0.58371100 0.36385189
0.41628389 0.75037767 0.20067389
0.54135321 0.92799503 0.79619286
0.41628389 0.75037767 0.52702614
0.58295055 0.91704434 0.47263472
0.41628389 0.75037767 0.41824331
0.58295055 0.91704434 0.58141755
0.35777427 0.80394683 0.11909450
0.58295055 0.91704434 0.25506843
0.41628389 0.75037767 0.30946048
0.58295055 0.91704434 0.69020038
0.41628389 0.75037767 0.63580897
0.58295055 0.91704434 0.36385189
0.74961722 0.08371100 0.20067389
0.84973561 0.31609102 0.82037066
0.74961722 0.08371100 0.52702614
0.91628389 0.25037767 0.47263472
0.74961722 0.08371100 0.41824331
0.91628389 0.25037767 0.58141755
0.71772787 0.08872388 0.74957188
0.91628389 0.25037767 0.25506843
0.74961722 0.08371100 0.30946048
0.91628389 0.25037767 0.69020038
0.74961722 0.08371100 0.63580897
0.91628389 0.25037767 0.36385189
0.74961722 0.41704434 0.20067389
0.90519722 0.52207931 0.79635303
0.74961722 0.41704434 0.52702614
0.91628389 0.58371100 0.47263472
0.74961722 0.41704434 0.41824331
0.91628389 0.58371100 0.58141755
0.69943286 0.46760779 0.76177626
0.91628389 0.58371100 0.25506843
0.74961722 0.41704434 0.30946048
0.91628389 0.58371100 0.69020038
0.74961722 0.41704434 0.63580897
0.91628389 0.58371100 0.36385189
0.74961722 0.75037767 0.20067389
0.91283748 0.90055925 0.81408167
0.74961722 0.75037767 0.52702614
0.91628389 0.91704434 0.47263472
0.74961722 0.75037767 0.41824331
0.91628389 0.91704434 0.58141755
0.74354500 0.75410505 0.74380003
0.91628389 0.91704434 0.25506843
0.74961722 0.75037767 0.30946048
0.91628389 0.91704434 0.69020038
0.74961722 0.75037767 0.63580897
0.91628389 0.91704434 0.36385189
0.56969491 0.59679423 0.82953368
position of ions in cartesian coordinates (Angst):
0.77945812 0.78660381 5.77806352
2.50205364 2.40131947 23.42644195
0.77945812 0.78660381 15.17482176
2.34556815 2.35271384 13.60871328
0.77945812 0.78660381 12.04260510
2.34556815 2.35271384 16.74092994
0.42940190 1.15614325 22.75358313
2.34556815 2.35271384 7.34426183
0.77945812 0.78660381 8.91038844
2.34556815 2.35271384 19.87314660
0.77945812 0.78660381 18.30703842
2.34556815 2.35271384 10.47649662
0.77945812 3.91882387 5.77806352
2.24309935 5.87613433 22.93360460
0.77945812 3.91882387 15.17482176
2.34556815 5.48493381 13.60871328
0.77945812 3.91882387 12.04260510
2.34556815 5.48493381 16.74092994
0.73235482 4.21639598 21.58453138
2.34556815 5.48493381 7.34426183
0.77945812 3.91882387 8.91038844
2.34556815 5.48493381 19.87314660
0.77945812 3.91882387 18.30703842
2.34556815 5.48493381 10.47649662
0.77945812 7.05104384 5.77806352
1.93184317 9.02373626 23.13513092
0.77945812 7.05104384 15.17482176
2.34556815 8.61715387 13.60871328
0.77945812 7.05104384 12.04260510
2.34556815 8.61715387 16.74092994
1.07708031 6.99461060 21.51931081
2.34556815 8.61715387 7.34426183
0.77945812 7.05104384 8.91038844
2.34556815 8.61715387 19.87314660
0.77945812 7.05104384 18.30703842
2.34556815 8.61715387 10.47649662
3.91167818 0.78660381 5.77806352
6.05541020 2.46632773 22.93319285
3.91167818 0.78660381 15.17482176
5.47778812 2.35271384 13.60871328
3.91167818 0.78660381 12.04260510
5.47778812 2.35271384 16.74092994
3.96078306 0.49398674 21.52271245
5.47778812 2.35271384 7.34426183
3.91167818 0.78660381 8.91038844
5.47778812 2.35271384 19.87314660
3.91167818 0.78660381 18.30703842
5.47778812 2.35271384 10.47649662
3.91167818 3.91882387 5.77806352
8.29782078 2.67787342 25.75659676
3.91167818 3.91882387 15.17482176
5.47778812 5.48493381 13.60871328
3.91167818 3.91882387 12.04260510
5.47778812 5.48493381 16.74092994
3.87705769 3.97575654 21.41678363
5.47778812 5.48493381 7.34426183
3.91167818 3.91882387 8.91038844
5.47778812 5.48493381 19.87314660
3.91167818 3.91882387 18.30703842
5.47778812 5.48493381 10.47649662
3.91167818 7.05104384 5.77806352
5.08691205 8.72005378 22.92501988
3.91167818 7.05104384 15.17482176
5.47778812 8.61715387 13.60871328
3.91167818 7.05104384 12.04260510
5.47778812 8.61715387 16.74092994
3.36188317 7.55441502 3.42912367
5.47778812 8.61715387 7.34426183
3.91167818 7.05104384 8.91038844
5.47778812 8.61715387 19.87314660
3.91167818 7.05104384 18.30703842
5.47778812 8.61715387 10.47649662
7.04389815 0.78660381 5.77806352
7.98467662 2.97019984 23.62117852
7.04389815 0.78660381 15.17482176
8.61000818 2.35271384 13.60871328
7.04389815 0.78660381 12.04260510
8.61000818 2.35271384 16.74092994
6.74424477 0.83370813 21.58264801
8.61000818 2.35271384 7.34426183
7.04389815 0.78660381 8.91038844
8.61000818 2.35271384 19.87314660
7.04389815 0.78660381 18.30703842
8.61000818 2.35271384 10.47649662
7.04389815 3.91882387 5.77806352
8.50583051 4.90580177 22.92963170
7.04389815 3.91882387 15.17482176
8.61000818 5.48493381 13.60871328
7.04389815 3.91882387 12.04260510
8.61000818 5.48493381 16.74092994
6.57233278 4.39395142 21.93405239
8.61000818 5.48493381 7.34426183
7.04389815 3.91882387 8.91038844
8.61000818 5.48493381 19.87314660
7.04389815 3.91882387 18.30703842
8.61000818 5.48493381 10.47649662
7.04389815 7.05104384 5.77806352
8.57762343 8.46224908 23.44009775
7.04389815 7.05104384 15.17482176
8.61000818 8.61715387 13.60871328
7.04389815 7.05104384 12.04260510
8.61000818 8.61715387 16.74092994
6.98683956 7.08606876 21.41645740
8.61000818 8.61715387 7.34426183
7.04389815 7.05104384 8.91038844
8.61000818 8.61715387 19.87314660
7.04389815 7.05104384 18.30703842
8.61000818 8.61715387 10.47649662
5.35322937 5.60787247 23.88501211
--------------------------------------------------------------------------------------------------------
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 436002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22849. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1205
Maximum index for augmentation-charges 623 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0370: real time 0.0370
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4739: real time 0.4738
SETDIJ: cpu time 0.0929: real time 0.0929
EDDAV: cpu time 141.8458: real time 141.9509
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 142.4211: real time 142.5260
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.1295914E+05 (-0.7051687E+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 = 440837.49747250
-Hartree energ DENC = -636170.34545075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7246.33072449
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01130265
eigenvalues EBANDS = -12499.89511294
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12959.13963961 eV
energy without entropy = 12959.12833696 energy(sigma->0) = 12959.13587206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 125.6829: real time 125.7469
DOS: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 125.6894: real time 125.7533
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1346584E+05 (-0.1297228E+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 = 440837.49747250
-Hartree energ DENC = -636170.34545075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7246.33072449
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03155629
eigenvalues EBANDS = -25965.69547783
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.70358421 eV
energy without entropy = -506.67202793 energy(sigma->0) = -506.69306545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 145.2278: real time 145.2907
DOS: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 145.2330: real time 145.2959
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.6791732E+03 (-0.6452553E+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 = 440837.49747250
-Hartree energ DENC = -636170.34545075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7246.33072449
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.04046876
eigenvalues EBANDS = -26644.85978499
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.87680386 eV
energy without entropy = -1185.83633509 energy(sigma->0) = -1185.86331427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 131.8826: real time 131.9333
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 131.8884: real time 131.9391
eigenvalue-minimisations : 9248
total energy-change (2. order) :-0.3095184E+02 (-0.2960242E+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 = 440837.49747250
-Hartree energ DENC = -636170.34545075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7246.33072449
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.06532772
eigenvalues EBANDS = -26675.78676785
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1216.82864567 eV
energy without entropy = -1216.76331795 energy(sigma->0) = -1216.80686976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 141.7500: real time 141.7948
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6866: real time 0.6953
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 142.4508: real time 142.5043
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.1904852E+01 (-0.1863551E+01)
number of electron 1526.0004070 magnetization
augmentation part 255.6283796 magnetization
Broyden mixing:
rms(total) = 0.14958E+02 rms(broyden)= 0.14948E+02
rms(prec ) = 0.15529E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -636170.34545075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7246.33072449
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.05826198
eigenvalues EBANDS = -26677.69868584
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1218.73349792 eV
energy without entropy = -1218.67523594 energy(sigma->0) = -1218.71407726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1998: real time 0.1997
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 156.5258: real time 156.5729
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6613: real time 0.6698
MIXING: cpu time 0.0096: real time 0.0096
--------------------------------------------
LOOP: cpu time 157.4820: real time 157.5375
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.9885214E+03 (-0.4703963E+03)
number of electron 1526.0006071 magnetization
augmentation part 267.7831968 magnetization
Broyden mixing:
rms(total) = 0.20910E+02 rms(broyden)= 0.20904E+02
rms(prec ) = 0.38501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3034
0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -639755.53300321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.41585955
PAW double counting = 175241.62847086 -173525.56290905
entropy T*S EENTRO = -0.01392899
eigenvalues EBANDS = -23755.15884300
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2207.25487081 eV
energy without entropy = -2207.24094182 energy(sigma->0) = -2207.25022781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1970: real time 0.1969
SETDIJ: cpu time 0.0798: real time 0.0798
EDDAV: cpu time 150.0723: real time 150.1128
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6780: real time 0.6873
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 151.0440: real time 151.0937
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.8164327E+03 (-0.9038780E+03)
number of electron 1526.0007056 magnetization
augmentation part 275.5940081 magnetization
Broyden mixing:
rms(total) = 0.14111E+02 rms(broyden)= 0.14107E+02
rms(prec ) = 0.24856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5630
1.0241 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634235.99955556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.99685927
PAW double counting = 177187.33627974 -175482.94850298
entropy T*S EENTRO = -0.00754923
eigenvalues EBANDS = -28444.16916818
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1390.82215389 eV
energy without entropy = -1390.81460466 energy(sigma->0) = -1390.81963748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2347: real time 0.2346
SETDIJ: cpu time 0.0940: real time 0.0939
EDDAV: cpu time 153.0312: real time 153.0735
DOS: cpu time 0.0042: real time 0.0041
CHARGE: cpu time 0.6483: real time 0.6602
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 154.0232: real time 154.0773
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.1422808E+04 (-0.1095631E+04)
number of electron 1526.0008582 magnetization
augmentation part 290.3345088 magnetization
Broyden mixing:
rms(total) = 0.23315E+02 rms(broyden)= 0.23308E+02
rms(prec ) = 0.51386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4756
1.2250 0.1349 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -633535.53132669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.54375295
PAW double counting = 184971.57119053 -183290.64311364
entropy T*S EENTRO = 0.03502396
eigenvalues EBANDS = -30539.57549029
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2813.63048014 eV
energy without entropy = -2813.66550410 energy(sigma->0) = -2813.64215479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2148: real time 0.2147
SETDIJ: cpu time 0.1035: real time 0.1034
EDDAV: cpu time 149.1749: real time 149.2182
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6521: real time 0.6598
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 150.1615: real time 150.2124
eigenvalue-minimisations : 10440
total energy-change (2. order) : 0.1612179E+04 (-0.5430996E+03)
number of electron 1526.0004991 magnetization
augmentation part 272.8509285 magnetization
Broyden mixing:
rms(total) = 0.84583E+01 rms(broyden)= 0.84402E+01
rms(prec ) = 0.12736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.0401 0.3850 0.0993 0.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634370.04504227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.70286706
PAW double counting = 190400.51286423 -188719.50114350
entropy T*S EENTRO = -0.00372405
eigenvalues EBANDS = -28094.08720851
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1201.45190399 eV
energy without entropy = -1201.44817995 energy(sigma->0) = -1201.45066264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1919: real time 0.1918
SETDIJ: cpu time 0.0792: real time 0.0792
EDDAV: cpu time 148.6008: real time 148.6490
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6825: real time 0.6905
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 149.5718: real time 149.6280
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.1558540E+02 (-0.1832364E+03)
number of electron 1526.0004875 magnetization
augmentation part 269.4886270 magnetization
Broyden mixing:
rms(total) = 0.60218E+01 rms(broyden)= 0.60142E+01
rms(prec ) = 0.89185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5852
1.9322 0.4160 0.4160 0.0983 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634784.33027420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.07496362
PAW double counting = 205244.49237397 -203600.70705440
entropy T*S EENTRO = -0.09245524
eigenvalues EBANDS = -27618.27354083
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.86650405 eV
energy without entropy = -1185.77404881 energy(sigma->0) = -1185.83568564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2242: real time 0.2242
SETDIJ: cpu time 0.0838: real time 0.0838
EDDAV: cpu time 141.7438: real time 141.7884
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6876: real time 0.6977
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 142.7567: real time 142.8113
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.5540004E+02 (-0.4905695E+02)
number of electron 1526.0004311 magnetization
augmentation part 269.1078790 magnetization
Broyden mixing:
rms(total) = 0.47332E+01 rms(broyden)= 0.47289E+01
rms(prec ) = 0.51924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5325
1.8040 0.4681 0.4681 0.2931 0.0984 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634504.68311662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7142.69802743
PAW double counting = 202101.99169242 -200479.75692284
entropy T*S EENTRO = -0.05862688
eigenvalues EBANDS = -27814.62699770
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1130.46646115 eV
energy without entropy = -1130.40783427 energy(sigma->0) = -1130.44691885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1951: real time 0.1950
SETDIJ: cpu time 0.0857: real time 0.0857
EDDAV: cpu time 139.9230: real time 139.9718
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6736: real time 0.6802
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 140.8967: real time 140.9521
eigenvalue-minimisations : 9640
total energy-change (2. order) :-0.1758447E+01 (-0.1115223E+02)
number of electron 1526.0004516 magnetization
augmentation part 269.4792323 magnetization
Broyden mixing:
rms(total) = 0.43430E+01 rms(broyden)= 0.43416E+01
rms(prec ) = 0.45627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4736
1.7348 0.4736 0.4736 0.2877 0.0632 0.0984 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634651.56970907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.02471657
PAW double counting = 199111.54356929 -197499.85576572
entropy T*S EENTRO = -0.05945244
eigenvalues EBANDS = -27655.27774967
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1132.22490801 eV
energy without entropy = -1132.16545557 energy(sigma->0) = -1132.20509053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1920: real time 0.1920
SETDIJ: cpu time 0.1013: real time 0.1013
EDDAV: cpu time 138.6984: real time 138.7572
DOS: cpu time 0.0123: real time 0.0123
CHARGE: cpu time 0.7753: real time 0.7840
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 139.7922: real time 139.8597
eigenvalue-minimisations : 9416
total energy-change (2. order) : 0.2954772E+01 (-0.1855275E+01)
number of electron 1526.0004422 magnetization
augmentation part 269.5973286 magnetization
Broyden mixing:
rms(total) = 0.40413E+01 rms(broyden)= 0.40407E+01
rms(prec ) = 0.43025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4387
1.7028 0.4903 0.4903 0.2746 0.0632 0.0984 0.1951 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634656.52227726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.15338676
PAW double counting = 197802.41180118 -196193.19333185
entropy T*S EENTRO = 0.00967654
eigenvalues EBANDS = -27644.09887484
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1129.27013642 eV
energy without entropy = -1129.27981296 energy(sigma->0) = -1129.27336193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1823: real time 0.1823
SETDIJ: cpu time 0.0742: real time 0.0742
EDDAV: cpu time 144.6381: real time 144.7358
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.7920: real time 0.7989
MIXING: cpu time 0.0159: real time 0.0159
--------------------------------------------
LOOP: cpu time 145.7077: real time 145.8122
eigenvalue-minimisations : 9680
total energy-change (2. order) : 0.2371359E+01 (-0.4516706E+00)
number of electron 1526.0004438 magnetization
augmentation part 269.6573210 magnetization
Broyden mixing:
rms(total) = 0.36938E+01 rms(broyden)= 0.36934E+01
rms(prec ) = 0.38333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4496
1.6648 0.5747 0.5747 0.3346 0.3346 0.2709 0.0632 0.0984 0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634700.44517935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.22659682
PAW double counting = 196723.06353401 -195116.45592619
entropy T*S EENTRO = -0.02265259
eigenvalues EBANDS = -27594.23463332
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1126.89877757 eV
energy without entropy = -1126.87612498 energy(sigma->0) = -1126.89122670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2375: real time 0.2377
SETDIJ: cpu time 0.0775: real time 0.0775
EDDAV: cpu time 139.9840: real time 140.0277
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7015: real time 0.7121
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 141.0233: real time 141.0777
eigenvalue-minimisations : 9200
total energy-change (2. order) : 0.1438602E+01 (-0.1554049E+00)
number of electron 1526.0004444 magnetization
augmentation part 269.8705235 magnetization
Broyden mixing:
rms(total) = 0.33702E+01 rms(broyden)= 0.33701E+01
rms(prec ) = 0.34825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
1.6105 0.9008 0.9008 0.3973 0.3973 0.2837 0.0632 0.0984 0.2133 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634698.94521608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.88647839
PAW double counting = 195314.48322626 -193712.03412933
entropy T*S EENTRO = -0.01918201
eigenvalues EBANDS = -27588.80083547
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1125.46017520 eV
energy without entropy = -1125.44099319 energy(sigma->0) = -1125.45378120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2021: real time 0.2021
SETDIJ: cpu time 0.1142: real time 0.1141
EDDAV: cpu time 138.6009: real time 138.6496
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.7693: real time 0.7864
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 139.7074: real time 139.7732
eigenvalue-minimisations : 9144
total energy-change (2. order) : 0.1396148E+01 (-0.2061669E+00)
number of electron 1526.0004384 magnetization
augmentation part 270.3306123 magnetization
Broyden mixing:
rms(total) = 0.27388E+01 rms(broyden)= 0.27384E+01
rms(prec ) = 0.28331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5130
1.5384 1.1418 1.1418 0.4071 0.4071 0.2755 0.2755 0.0632 0.0984 0.1592
0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634736.35350652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.87840450
PAW double counting = 192396.66476281 -190803.60320423
entropy T*S EENTRO = 0.00623443
eigenvalues EBANDS = -27537.62620108
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.06402706 eV
energy without entropy = -1124.07026149 energy(sigma->0) = -1124.06610520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1840: real time 0.1839
SETDIJ: cpu time 0.0725: real time 0.0725
EDDAV: cpu time 138.1352: real time 138.2013
DOS: cpu time 0.0516: real time 0.0516
CHARGE: cpu time 0.8107: real time 0.8120
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 139.2705: real time 139.3379
eigenvalue-minimisations : 9224
total energy-change (2. order) : 0.6884970E+00 (-0.6603265E-01)
number of electron 1526.0004408 magnetization
augmentation part 270.6195050 magnetization
Broyden mixing:
rms(total) = 0.23639E+01 rms(broyden)= 0.23637E+01
rms(prec ) = 0.24696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6179
1.8754 1.8754 1.1236 0.5556 0.5556 0.3519 0.3519 0.2710 0.0632 0.0984
0.1462 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634757.87583559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.15936623
PAW double counting = 190614.67305160 -189027.16553660
entropy T*S EENTRO = -0.02313541
eigenvalues EBANDS = -27508.11292331
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1123.37553004 eV
energy without entropy = -1123.35239463 energy(sigma->0) = -1123.36781824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1901: real time 0.1901
SETDIJ: cpu time 0.0831: real time 0.0830
EDDAV: cpu time 137.2901: real time 137.3409
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6763: real time 0.6829
MIXING: cpu time 0.0169: real time 0.0169
--------------------------------------------
LOOP: cpu time 138.2617: real time 138.3191
eigenvalue-minimisations : 9160
total energy-change (2. order) :-0.1167782E+01 (-0.1088120E+01)
number of electron 1526.0004398 magnetization
augmentation part 271.6908639 magnetization
Broyden mixing:
rms(total) = 0.17805E+01 rms(broyden)= 0.17794E+01
rms(prec ) = 0.21900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
1.9766 1.9766 0.9691 0.6510 0.6510 0.3699 0.3699 0.2815 0.0632 0.0984
0.1909 0.1379 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -634971.99634421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.77830714
PAW double counting = 183560.33826447 -181997.96252538
entropy T*S EENTRO = 0.00636549
eigenvalues EBANDS = -27262.67686225
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.54331169 eV
energy without entropy = -1124.54967719 energy(sigma->0) = -1124.54543353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1904: real time 0.1904
SETDIJ: cpu time 0.0798: real time 0.0798
EDDAV: cpu time 135.9824: real time 136.0558
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.6891: real time 0.6972
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 136.9658: real time 137.0472
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.2308917E+01 (-0.2246718E+00)
number of electron 1526.0004411 magnetization
augmentation part 271.7743361 magnetization
Broyden mixing:
rms(total) = 0.13026E+01 rms(broyden)= 0.13024E+01
rms(prec ) = 0.16516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
2.2155 2.2155 0.9525 0.9525 0.7582 0.4268 0.4268 0.3040 0.3040 0.0632
0.0984 0.2366 0.1442 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635022.09740520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.77226630
PAW double counting = 182413.30485244 -180855.73218893
entropy T*S EENTRO = -0.00230434
eigenvalues EBANDS = -27204.44909848
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1122.23439517 eV
energy without entropy = -1122.23209084 energy(sigma->0) = -1122.23362706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1868: real time 0.1867
SETDIJ: cpu time 0.0740: real time 0.0740
EDDAV: cpu time 137.3768: real time 137.4657
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.7235: real time 0.7322
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 138.3874: real time 138.4849
eigenvalue-minimisations : 9256
total energy-change (2. order) :-0.1934561E+00 (-0.4406677E+00)
number of electron 1526.0004408 magnetization
augmentation part 272.1321826 magnetization
Broyden mixing:
rms(total) = 0.15265E+01 rms(broyden)= 0.15261E+01
rms(prec ) = 0.17465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6516
1.9829 1.9829 1.2865 1.2865 0.8136 0.4442 0.4442 0.3190 0.3190 0.0632
0.2589 0.0984 0.1440 0.1440 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635141.78762844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.53066581
PAW double counting = 179709.26757185 -178164.18036155
entropy T*S EENTRO = -0.08766588
eigenvalues EBANDS = -27069.13991611
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1122.42785128 eV
energy without entropy = -1122.34018540 energy(sigma->0) = -1122.39862932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0821: real time 0.0821
EDDAV: cpu time 133.9260: real time 133.9798
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7026: real time 0.7096
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 134.9556: real time 135.0162
eigenvalue-minimisations : 8960
total energy-change (2. order) : 0.1701816E+01 (-0.3340948E+00)
number of electron 1526.0004423 magnetization
augmentation part 271.9531648 magnetization
Broyden mixing:
rms(total) = 0.63996E+00 rms(broyden)= 0.63636E+00
rms(prec ) = 0.72977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
2.2305 2.2305 1.2055 1.2055 0.6525 0.5110 0.5110 0.3563 0.3563 0.2961
0.0632 0.0984 0.2341 0.1443 0.1443 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635144.69137000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.63056938
PAW double counting = 181412.04009770 -179864.97588302
entropy T*S EENTRO = 0.02398981
eigenvalues EBANDS = -27067.72292227
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.72603536 eV
energy without entropy = -1120.75002518 energy(sigma->0) = -1120.73403197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1888: real time 0.1888
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 139.5134: real time 139.5711
DOS: cpu time 0.0094: real time 0.0094
CHARGE: cpu time 0.6968: real time 0.7057
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 140.5115: real time 140.5780
eigenvalue-minimisations : 9360
total energy-change (2. order) :-0.3523279E+00 (-0.2204619E+00)
number of electron 1526.0004438 magnetization
augmentation part 272.1020133 magnetization
Broyden mixing:
rms(total) = 0.10567E+01 rms(broyden)= 0.10555E+01
rms(prec ) = 0.12546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
2.1260 2.1260 1.2905 1.2905 0.6530 0.5392 0.5392 0.3698 0.3698 0.3007
0.0632 0.0984 0.2202 0.2202 0.1495 0.1416 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635210.07529903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.21377634
PAW double counting = 180150.38877487 -178608.15419806
entropy T*S EENTRO = -0.08545861
eigenvalues EBANDS = -26996.33544184
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1121.07836329 eV
energy without entropy = -1120.99290468 energy(sigma->0) = -1121.04987709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2279: real time 0.2279
SETDIJ: cpu time 0.1361: real time 0.1360
EDDAV: cpu time 135.5859: real time 135.6753
DOS: cpu time 0.0072: real time 0.0072
CHARGE: cpu time 0.8961: real time 0.9057
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 136.8747: real time 136.9736
eigenvalue-minimisations : 8976
total energy-change (2. order) : 0.4634277E+00 (-0.4760751E-01)
number of electron 1526.0004436 magnetization
augmentation part 271.9912583 magnetization
Broyden mixing:
rms(total) = 0.62079E+00 rms(broyden)= 0.62016E+00
rms(prec ) = 0.69565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
2.3017 2.3017 1.3140 1.3140 0.6884 0.6884 0.5810 0.4029 0.4029 0.2942
0.2942 0.0632 0.2490 0.0984 0.1854 0.1441 0.1441 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635190.93820881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.11457225
PAW double counting = 181011.14681398 -179466.10816709
entropy T*S EENTRO = -0.04942255
eigenvalues EBANDS = -27018.75000640
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.61493558 eV
energy without entropy = -1120.56551302 energy(sigma->0) = -1120.59846139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1966: real time 0.1965
SETDIJ: cpu time 0.2420: real time 0.2420
EDDAV: cpu time 145.9150: real time 145.9754
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6788: real time 0.6866
MIXING: cpu time 0.0227: real time 0.0227
--------------------------------------------
LOOP: cpu time 147.0605: real time 147.1285
eigenvalue-minimisations : 9480
total energy-change (2. order) :-0.8947323E-01 (-0.3104707E-01)
number of electron 1526.0004430 magnetization
augmentation part 272.0172603 magnetization
Broyden mixing:
rms(total) = 0.78622E+00 rms(broyden)= 0.78598E+00
rms(prec ) = 0.90594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
2.2836 2.2836 1.4846 1.4846 0.8243 0.8243 0.6380 0.4384 0.4384 0.3279
0.3279 0.2840 0.0632 0.0984 0.2341 0.1812 0.1447 0.1447 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635219.80850047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.91312748
PAW double counting = 180692.27107732 -179148.16183945
entropy T*S EENTRO = -0.07545917
eigenvalues EBANDS = -26988.81229756
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.70440881 eV
energy without entropy = -1120.62894964 energy(sigma->0) = -1120.67925575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1883: real time 0.1882
SETDIJ: cpu time 0.0825: real time 0.0825
EDDAV: cpu time 133.4509: real time 133.5119
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6806: real time 0.6877
MIXING: cpu time 0.0251: real time 0.0251
--------------------------------------------
LOOP: cpu time 134.4318: real time 134.4999
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.2124338E+00 (-0.2267452E-01)
number of electron 1526.0004436 magnetization
augmentation part 271.9144638 magnetization
Broyden mixing:
rms(total) = 0.46372E+00 rms(broyden)= 0.46337E+00
rms(prec ) = 0.52171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.2981 2.2981 1.6647 1.6647 0.9426 0.9426 0.6830 0.4847 0.4847 0.3455
0.3455 0.3313 0.0632 0.2786 0.0984 0.2418 0.1808 0.1447 0.1447 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635226.51979227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.59180358
PAW double counting = 181366.88108028 -179820.82901569
entropy T*S EENTRO = -0.06092811
eigenvalues EBANDS = -26984.52460585
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.49197502 eV
energy without entropy = -1120.43104690 energy(sigma->0) = -1120.47166565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1979: real time 0.1979
SETDIJ: cpu time 0.0673: real time 0.0673
EDDAV: cpu time 135.0176: real time 135.0951
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6616: real time 0.6711
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 135.9719: real time 136.0589
eigenvalue-minimisations : 9440
total energy-change (2. order) : 0.3312077E-01 (-0.8774486E-02)
number of electron 1526.0004438 magnetization
augmentation part 271.8295396 magnetization
Broyden mixing:
rms(total) = 0.32627E+00 rms(broyden)= 0.32619E+00
rms(prec ) = 0.38279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.7897 1.9516 1.7270 1.7270 1.0036 1.0036 0.5890 0.5890 0.5911 0.3980
0.3980 0.3208 0.3208 0.0632 0.2830 0.0984 0.2359 0.1807 0.1447 0.1447
0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635251.23381441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.04227276
PAW double counting = 181877.31941173 -180329.92302515
entropy T*S EENTRO = -0.06080544
eigenvalues EBANDS = -26961.57237676
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.45885425 eV
energy without entropy = -1120.39804880 energy(sigma->0) = -1120.43858576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1643: real time 0.1642
SETDIJ: cpu time 0.0659: real time 0.0660
EDDAV: cpu time 134.4982: real time 134.5690
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6445: real time 0.6531
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 135.3985: real time 135.4779
eigenvalue-minimisations : 9504
total energy-change (2. order) : 0.3115432E-01 (-0.7445000E-02)
number of electron 1526.0004438 magnetization
augmentation part 271.7927972 magnetization
Broyden mixing:
rms(total) = 0.20020E+00 rms(broyden)= 0.19993E+00
rms(prec ) = 0.22801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
2.8270 1.9338 1.7855 1.7855 1.1085 1.1085 0.7243 0.7243 0.5691 0.4225
0.4225 0.3249 0.3249 0.0632 0.0984 0.2805 0.2447 0.2447 0.1807 0.1447
0.1447 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635261.41891133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.25091086
PAW double counting = 182088.88720542 -180540.92650082
entropy T*S EENTRO = -0.04652721
eigenvalues EBANDS = -26952.14335988
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42769992 eV
energy without entropy = -1120.38117271 energy(sigma->0) = -1120.41219085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1609: real time 0.1610
SETDIJ: cpu time 0.0741: real time 0.0741
EDDAV: cpu time 131.8200: real time 131.8947
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.6658: real time 0.6734
MIXING: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 132.7474: real time 132.8297
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.5497426E-02 (-0.3447290E-02)
number of electron 1526.0004439 magnetization
augmentation part 271.7699228 magnetization
Broyden mixing:
rms(total) = 0.14753E+00 rms(broyden)= 0.14744E+00
rms(prec ) = 0.17411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.3652 2.3652 1.8313 1.8313 1.2008 1.2008 0.8041 0.8041 0.6426 0.4399
0.4399 0.3362 0.3362 0.0632 0.0984 0.3086 0.2843 0.2482 0.2284 0.1807
0.1447 0.1447 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635271.22927819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.41046325
PAW double counting = 182272.05042808 -180723.55182008
entropy T*S EENTRO = -0.03980605
eigenvalues EBANDS = -26943.03167255
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42220250 eV
energy without entropy = -1120.38239644 energy(sigma->0) = -1120.40893381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2860: real time 0.2859
SETDIJ: cpu time 0.0628: real time 0.0628
EDDAV: cpu time 132.9898: real time 133.0449
DOS: cpu time 0.0113: real time 0.0113
CHARGE: cpu time 0.7038: real time 0.7139
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 134.0803: real time 134.1453
eigenvalue-minimisations : 9376
total energy-change (2. order) :-0.3701841E-02 (-0.2892212E-02)
number of electron 1526.0004439 magnetization
augmentation part 271.7639856 magnetization
Broyden mixing:
rms(total) = 0.16120E+00 rms(broyden)= 0.16115E+00
rms(prec ) = 0.19122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.5310 2.5310 1.8352 1.8352 1.3598 1.3598 0.8451 0.8451 0.6981 0.4763
0.4763 0.0632 0.3506 0.3506 0.3279 0.3279 0.2870 0.0984 0.2358 0.2128
0.1807 0.1447 0.1447 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635282.87066317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.45197727
PAW double counting = 182357.72673577 -180808.93156881
entropy T*S EENTRO = -0.04783389
eigenvalues EBANDS = -26931.72403455
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42590434 eV
energy without entropy = -1120.37807045 energy(sigma->0) = -1120.40995971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2009: real time 0.2008
SETDIJ: cpu time 0.1109: real time 0.1109
EDDAV: cpu time 145.3706: real time 145.4734
DOS: cpu time 0.0101: real time 0.0101
CHARGE: cpu time 0.7276: real time 0.7491
MIXING: cpu time 0.0470: real time 0.0469
--------------------------------------------
LOOP: cpu time 146.4675: real time 146.5917
eigenvalue-minimisations : 9464
total energy-change (2. order) : 0.8389989E-02 (-0.1767694E-02)
number of electron 1526.0004438 magnetization
augmentation part 271.7622314 magnetization
Broyden mixing:
rms(total) = 0.10812E+00 rms(broyden)= 0.10806E+00
rms(prec ) = 0.12677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
2.6271 2.6271 1.7670 1.7670 1.4666 1.4666 0.8695 0.8695 0.7209 0.4991
0.4991 0.3837 0.3837 0.0632 0.3203 0.3203 0.0984 0.2994 0.2659 0.2401
0.2134 0.1807 0.1447 0.1447 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635299.29713944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.43166599
PAW double counting = 182350.14911732 -180801.40303359
entropy T*S EENTRO = -0.04538871
eigenvalues EBANDS = -26915.22221895
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.41751435 eV
energy without entropy = -1120.37212564 energy(sigma->0) = -1120.40238478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2627: real time 0.2626
SETDIJ: cpu time 0.0942: real time 0.0942
EDDAV: cpu time 146.8653: real time 146.9311
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6568: real time 0.6648
MIXING: cpu time 0.0317: real time 0.0317
--------------------------------------------
LOOP: cpu time 147.9153: real time 147.9891
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.4171177E-02 (-0.1326270E-02)
number of electron 1526.0004440 magnetization
augmentation part 271.7589415 magnetization
Broyden mixing:
rms(total) = 0.61986E-01 rms(broyden)= 0.61828E-01
rms(prec ) = 0.69493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7449
3.0243 2.4799 1.7404 1.7404 1.5427 1.5427 0.9238 0.9238 0.7287 0.5695
0.5695 0.4249 0.4249 0.0632 0.3294 0.3294 0.0984 0.3185 0.2753 0.2603
0.2349 0.2097 0.1807 0.1447 0.1447 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635309.48478887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.45560878
PAW double counting = 182374.15349302 -180825.36847855
entropy T*S EENTRO = -0.03852339
eigenvalues EBANDS = -26905.10013721
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.41334317 eV
energy without entropy = -1120.37481978 energy(sigma->0) = -1120.40050204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.4142: real time 0.4141
SETDIJ: cpu time 0.0793: real time 0.0793
EDDAV: cpu time 146.5700: real time 146.6214
DOS: cpu time 0.0079: real time 0.0079
CHARGE: cpu time 0.6224: real time 0.6319
MIXING: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 147.7248: real time 147.7855
eigenvalue-minimisations : 9448
total energy-change (2. order) :-0.1403163E-02 (-0.5638628E-03)
number of electron 1526.0004441 magnetization
augmentation part 271.7625033 magnetization
Broyden mixing:
rms(total) = 0.48602E-01 rms(broyden)= 0.48564E-01
rms(prec ) = 0.54946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7821
3.7267 2.5501 1.6881 1.6881 1.7312 1.7312 1.0123 1.0123 0.7056 0.7056
0.6001 0.4504 0.4504 0.0632 0.0984 0.3303 0.3303 0.3332 0.3332 0.2845
0.1447 0.1447 0.1429 0.1807 0.2343 0.2343 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635318.88116085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.44079130
PAW double counting = 182359.69075214 -180810.98488567
entropy T*S EENTRO = -0.03650238
eigenvalues EBANDS = -26895.61322392
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.41474634 eV
energy without entropy = -1120.37824396 energy(sigma->0) = -1120.40257888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2060: real time 0.2059
SETDIJ: cpu time 0.3150: real time 0.3149
EDDAV: cpu time 143.7952: real time 143.8564
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6915: real time 0.6993
MIXING: cpu time 0.0341: real time 0.0341
--------------------------------------------
LOOP: cpu time 145.0478: real time 145.1166
eigenvalue-minimisations : 9304
total energy-change (2. order) :-0.2983813E-02 (-0.5378986E-03)
number of electron 1526.0004441 magnetization
augmentation part 271.7737740 magnetization
Broyden mixing:
rms(total) = 0.20939E-01 rms(broyden)= 0.20922E-01
rms(prec ) = 0.24637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
4.7927 2.6792 1.7139 1.7139 1.5600 1.5600 1.0232 1.0232 0.9792 0.7800
0.5904 0.4919 0.4609 0.4609 0.0632 0.3578 0.3287 0.3287 0.0984 0.2922
0.2816 0.1447 0.1447 0.1429 0.1807 0.2379 0.2274 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635333.29082521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.36072777
PAW double counting = 182273.16210475 -180724.75773034
entropy T*S EENTRO = -0.03941252
eigenvalues EBANDS = -26880.82207764
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.41773015 eV
energy without entropy = -1120.37831762 energy(sigma->0) = -1120.40459264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2004: real time 0.2004
SETDIJ: cpu time 0.0775: real time 0.0775
EDDAV: cpu time 144.1839: real time 144.2473
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7348: real time 0.7444
MIXING: cpu time 0.0383: real time 0.0383
--------------------------------------------
LOOP: cpu time 145.2415: real time 145.3144
eigenvalue-minimisations : 9704
total energy-change (2. order) :-0.2603135E-02 (-0.3144602E-03)
number of electron 1526.0004442 magnetization
augmentation part 271.7788085 magnetization
Broyden mixing:
rms(total) = 0.22260E-01 rms(broyden)= 0.22233E-01
rms(prec ) = 0.27643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
5.0756 2.8988 1.7209 1.7209 1.6409 1.4033 1.4033 0.9268 0.9268 0.7821
0.7821 0.4702 0.4702 0.4756 0.3963 0.0632 0.3285 0.3285 0.0984 0.3084
0.2861 0.1447 0.1447 0.1429 0.2652 0.1807 0.2372 0.2257 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635340.98174885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.34348024
PAW double counting = 182254.18115628 -180705.86689396
entropy T*S EENTRO = -0.03836492
eigenvalues EBANDS = -26873.02744511
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42033328 eV
energy without entropy = -1120.38196836 energy(sigma->0) = -1120.40754498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0777: real time 0.0777
EDDAV: cpu time 134.5567: real time 134.6272
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6718: real time 0.6784
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 135.5580: real time 135.6350
eigenvalue-minimisations : 9328
total energy-change (2. order) :-0.7214569E-03 (-0.9311899E-04)
number of electron 1526.0004442 magnetization
augmentation part 271.7808864 magnetization
Broyden mixing:
rms(total) = 0.17865E-01 rms(broyden)= 0.17862E-01
rms(prec ) = 0.22252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
5.2824 2.8738 1.7144 1.7144 1.5456 1.5456 1.1921 1.1921 0.8626 0.8626
0.7805 0.5061 0.4737 0.4737 0.4274 0.0632 0.0984 0.3263 0.3263 0.3167
0.3167 0.2793 0.1447 0.1447 0.1429 0.1807 0.2498 0.2386 0.2243 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635343.00799839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.34083601
PAW double counting = 182255.17269851 -180706.87732173
entropy T*S EENTRO = -0.03871573
eigenvalues EBANDS = -26870.98003645
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42105474 eV
energy without entropy = -1120.38233901 energy(sigma->0) = -1120.40814950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2843: real time 0.2843
SETDIJ: cpu time 0.0637: real time 0.0637
EDDAV: cpu time 124.9533: real time 125.0054
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6427: real time 0.6502
MIXING: cpu time 0.0297: real time 0.0297
--------------------------------------------
LOOP: cpu time 125.9783: real time 126.0378
eigenvalue-minimisations : 8824
total energy-change (2. order) :-0.3020705E-03 (-0.3735535E-04)
number of electron 1526.0004442 magnetization
augmentation part 271.7827318 magnetization
Broyden mixing:
rms(total) = 0.11720E-01 rms(broyden)= 0.11715E-01
rms(prec ) = 0.14225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
5.4032 2.8128 1.9542 1.9542 1.7206 1.7206 1.2920 1.2920 0.9036 0.9036
0.7326 0.7326 0.5034 0.4737 0.4737 0.0632 0.0984 0.3759 0.3280 0.3280
0.3341 0.2901 0.2808 0.1447 0.1447 0.1429 0.1807 0.2369 0.2408 0.2085
0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635344.81080657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.32634518
PAW double counting = 182241.01633950 -180692.78083580
entropy T*S EENTRO = -0.03956455
eigenvalues EBANDS = -26869.10231761
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42135681 eV
energy without entropy = -1120.38179226 energy(sigma->0) = -1120.40816863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1580: real time 0.1580
SETDIJ: cpu time 0.0630: real time 0.0630
EDDAV: cpu time 117.2685: real time 117.3248
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6583: real time 0.6650
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 118.1831: real time 118.2461
eigenvalue-minimisations : 8080
total energy-change (2. order) :-0.4304698E-03 (-0.2809883E-04)
number of electron 1526.0004442 magnetization
augmentation part 271.7832387 magnetization
Broyden mixing:
rms(total) = 0.72047E-02 rms(broyden)= 0.71935E-02
rms(prec ) = 0.83840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
5.4157 3.0027 2.2454 1.7245 1.7245 1.6122 1.3777 1.3777 0.9192 0.9192
0.9386 0.6577 0.5286 0.4698 0.4698 0.0632 0.3994 0.0984 0.3279 0.3279
0.3428 0.3060 0.1447 0.1447 0.1429 0.2796 0.1807 0.2672 0.2370 0.2085
0.2309 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635346.09254079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.31971391
PAW double counting = 182234.04250888 -180685.85003552
entropy T*S EENTRO = -0.04036370
eigenvalues EBANDS = -26867.77055311
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42178728 eV
energy without entropy = -1120.38142358 energy(sigma->0) = -1120.40833271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1585: real time 0.1584
SETDIJ: cpu time 0.0633: real time 0.0633
EDDAV: cpu time 113.8669: real time 113.9231
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6282: real time 0.6381
MIXING: cpu time 0.0334: real time 0.0334
--------------------------------------------
LOOP: cpu time 114.7545: real time 114.8204
eigenvalue-minimisations : 7672
total energy-change (2. order) :-0.1804155E-03 (-0.1383837E-04)
number of electron 1526.0004442 magnetization
augmentation part 271.7820006 magnetization
Broyden mixing:
rms(total) = 0.57056E-02 rms(broyden)= 0.57037E-02
rms(prec ) = 0.67145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
5.4089 3.1919 2.1566 1.7214 1.7214 1.5053 1.5053 1.2206 1.2206 0.8975
0.8975 0.6100 0.6100 0.4659 0.4659 0.4654 0.0632 0.0984 0.3274 0.3274
0.3431 0.3431 0.2909 0.2909 0.1447 0.1447 0.1429 0.1807 0.2552 0.2381
0.2275 0.2086 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635346.27617625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.32838101
PAW double counting = 182242.73254682 -180694.52108933
entropy T*S EENTRO = -0.04021622
eigenvalues EBANDS = -26867.61489677
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42196770 eV
energy without entropy = -1120.38175148 energy(sigma->0) = -1120.40856229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1665: real time 0.1665
SETDIJ: cpu time 0.0689: real time 0.0689
EDDAV: cpu time 106.1261: real time 106.2064
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6512: real time 0.6583
MIXING: cpu time 0.0436: real time 0.0436
--------------------------------------------
LOOP: cpu time 107.0622: real time 107.1495
eigenvalue-minimisations : 6660
total energy-change (2. order) :-0.7032062E-04 (-0.3830798E-05)
number of electron 1526.0004442 magnetization
augmentation part 271.7809128 magnetization
Broyden mixing:
rms(total) = 0.57753E-02 rms(broyden)= 0.57750E-02
rms(prec ) = 0.68631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
5.4868 3.2746 2.0895 1.7173 1.7173 1.7530 1.7530 1.2178 1.2178 0.8939
0.8939 0.7118 0.7118 0.4928 0.4723 0.4723 0.0632 0.0984 0.3857 0.3857
0.3278 0.3278 0.3189 0.1447 0.1447 0.1429 0.2913 0.2770 0.1807 0.2373
0.2448 0.2248 0.2084 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635346.27690799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.33459442
PAW double counting = 182249.30039693 -180701.06868770
entropy T*S EENTRO = -0.04018197
eigenvalues EBANDS = -26867.64073474
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42203802 eV
energy without entropy = -1120.38185604 energy(sigma->0) = -1120.40864403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2262: real time 0.2262
SETDIJ: cpu time 0.0716: real time 0.0716
EDDAV: cpu time 97.6773: real time 97.7527
DOS: cpu time 0.0064: real time 0.0065
CHARGE: cpu time 0.7241: real time 0.7331
MIXING: cpu time 0.0434: real time 0.0434
--------------------------------------------
LOOP: cpu time 98.7495: real time 98.8341
eigenvalue-minimisations : 5760
total energy-change (2. order) :-0.8577001E-04 (-0.1933105E-05)
number of electron 1526.0004442 magnetization
augmentation part 271.7808729 magnetization
Broyden mixing:
rms(total) = 0.57382E-02 rms(broyden)= 0.57380E-02
rms(prec ) = 0.67277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
5.5934 3.3351 2.1228 1.9194 1.9194 1.7176 1.7176 1.2809 1.2809 0.9201
0.9201 0.7591 0.7591 0.5210 0.5210 0.4727 0.4727 0.0632 0.0984 0.3777
0.3280 0.3280 0.3331 0.3149 0.1447 0.1447 0.1429 0.2865 0.2804 0.1807
0.2374 0.2430 0.2245 0.2083 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635346.58442027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.33526138
PAW double counting = 182250.71419827 -180702.48154820
entropy T*S EENTRO = -0.04025923
eigenvalues EBANDS = -26867.33483877
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42212379 eV
energy without entropy = -1120.38186456 energy(sigma->0) = -1120.40870404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1963: real time 0.1963
SETDIJ: cpu time 0.0738: real time 0.0737
EDDAV: cpu time 84.8935: real time 84.9787
DOS: cpu time 0.0088: real time 0.0088
CHARGE: cpu time 0.6507: real time 0.6623
MIXING: cpu time 0.0919: real time 0.0920
--------------------------------------------
LOOP: cpu time 85.9157: real time 86.0125
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.6368436E-04 (-0.1579845E-05)
number of electron 1526.0004442 magnetization
augmentation part 271.7811958 magnetization
Broyden mixing:
rms(total) = 0.41664E-02 rms(broyden)= 0.41657E-02
rms(prec ) = 0.48720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
5.9135 3.4480 2.1525 2.1525 2.0424 1.7224 1.7224 1.3398 1.3398 0.9375
0.9375 0.8720 0.8720 0.6576 0.5149 0.4688 0.4688 0.4760 0.0632 0.0984
0.3746 0.3277 0.3277 0.3425 0.3100 0.1447 0.1447 0.1429 0.2841 0.2773
0.1807 0.2376 0.2416 0.2243 0.2083 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635347.03904922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.33213569
PAW double counting = 182247.72469405 -180699.50488787
entropy T*S EENTRO = -0.04041481
eigenvalues EBANDS = -26866.86414834
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42218747 eV
energy without entropy = -1120.38177266 energy(sigma->0) = -1120.40871587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.3064: real time 0.3064
SETDIJ: cpu time 0.1288: real time 0.1288
EDDAV: cpu time 79.9163: real time 80.0265
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5742: real time 0.5813
MIXING: cpu time 0.0385: real time 0.0385
--------------------------------------------
LOOP: cpu time 80.9687: real time 81.0859
eigenvalue-minimisations : 5840
total energy-change (2. order) :-0.4173044E-04 (-0.2003876E-05)
number of electron 1526.0004442 magnetization
augmentation part 271.7819729 magnetization
Broyden mixing:
rms(total) = 0.20104E-02 rms(broyden)= 0.20066E-02
rms(prec ) = 0.23535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
6.1155 3.5669 2.4431 2.4431 1.7238 1.7238 1.7565 1.3579 1.3579 0.9658
0.9658 0.8707 0.8707 0.6734 0.5443 0.5443 0.4677 0.4677 0.0632 0.4232
0.0984 0.3853 0.3278 0.3278 0.3338 0.3089 0.1447 0.1447 0.1429 0.2850
0.2766 0.1807 0.2374 0.2422 0.2243 0.2083 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635347.62229295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.32696538
PAW double counting = 182242.31795643 -180694.11770124
entropy T*S EENTRO = -0.04070154
eigenvalues EBANDS = -26866.25593832
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42222920 eV
energy without entropy = -1120.38152766 energy(sigma->0) = -1120.40866202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1535: real time 0.1535
SETDIJ: cpu time 0.0622: real time 0.0622
EDDAV: cpu time 70.1068: real time 70.1711
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 70.3286: real time 70.3928
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.8301315E-05 (-0.4370595E-06)
number of electron 1526.0004442 magnetization
augmentation part 271.7819729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 440837.49747250
-Hartree energ DENC = -635347.81988354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.32597481
PAW double counting = 182241.29037932 -180693.09311752
entropy T*S EENTRO = -0.04075418
eigenvalues EBANDS = -26866.05431945
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.42223750 eV
energy without entropy = -1120.38148333 energy(sigma->0) = -1120.40865278
--------------------------------------------------------------------------------------------------------
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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101 -74.6047 102 -74.5659 103 -74.5007 104 -74.4427 105 -74.5701
106 -74.5031 107 -74.5650 108 -74.5325 109 -99.4187
E-fermi : 7.1897 XC(G=0): -9.8971 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.5654: real time 0.5727
FORLOC: cpu time 0.1948: real time 0.1947
FORNL : cpu time 12.1480: real time 12.1480
STRESS: cpu time 33.8761: real time 33.8825
FORCOR: cpu time 0.3309: real time 0.3308
FORHAR: cpu time 0.4617: real time 0.4616
MIXING: cpu time 0.0379: real time 0.0380
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 8581.08345 8581.08345 8581.08345
Ewald 554284.58165554254.55835************ -191.17333 -763.92323 754.53311
Hartree612347.94710612329.46210************ -128.79842 -412.72569 404.62562
E(xc) -7327.51132 -7327.54927 -7332.52391 -0.19752 -1.11056 1.12007
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Total -54.5762089 -54.7230785 -65.7222352 -2.5591161 -7.5640959 7.5872144
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VOLUME and BASIS-vectors are now :
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-.460E+02 0.723E+01 -.323E+04 0.462E+02 -.741E+01 0.323E+04 -.191E-01 0.214E+00 -.219E+00 -.800E-02 0.210E-03 -.369E-01
0.880E+00 -.792E+00 0.292E+04 -.872E+00 0.786E+00 -.292E+04 0.183E-01 -.187E-01 0.836E-01 0.839E-04 -.393E-03 0.360E-01
-.210E+02 0.215E+02 0.649E+04 0.211E+02 -.217E+02 -.648E+04 -.113E+00 0.120E+00 -.828E+01 -.228E-02 -.233E-03 -.359E-01
-.234E+03 -.628E+03 -.592E+04 0.238E+03 0.643E+03 0.591E+04 -.754E+00 -.385E+01 0.414E+01 0.127E-02 -.555E-03 0.994E-03
-.126E+01 0.127E+01 -.780E+03 0.125E+01 -.126E+01 0.781E+03 0.168E-01 -.152E-01 0.384E-01 0.273E-03 -.365E-03 0.260E-01
-.750E+00 -.208E+00 0.449E+03 0.753E+00 0.181E+00 -.449E+03 0.560E-02 0.227E-02 0.446E-01 -.192E-03 0.316E-03 0.438E-01
-.872E+00 0.898E+00 0.168E+04 0.846E+00 -.872E+00 -.168E+04 -.561E-02 0.626E-02 0.728E-01 -.892E-03 0.104E-02 0.475E-01
-.413E+01 -.205E+01 -.200E+04 0.412E+01 0.231E+01 0.200E+04 0.576E-01 -.757E-01 -.359E-01 0.236E-04 -.460E-03 -.300E-02
0.228E+03 -.231E+03 -.508E+04 -.232E+03 0.235E+03 0.507E+04 0.297E+01 -.297E+01 0.109E+01 0.864E-03 -.206E-02 -.208E-01
0.957E+01 0.164E+02 0.542E+04 -.962E+01 -.163E+02 -.542E+04 -.261E-01 -.171E+00 0.118E+01 0.146E-02 0.273E-02 -.124E-01
-.483E+01 0.499E+01 0.416E+04 0.475E+01 -.490E+01 -.416E+04 -.215E-02 0.474E-02 -.553E+00 -.798E-03 0.282E-03 0.188E-01
0.279E+02 -.255E+02 -.428E+04 -.276E+02 0.260E+02 0.428E+04 -.567E+00 -.212E+00 0.105E+01 0.112E-02 0.388E-03 -.459E-01
-.123E+02 0.125E+02 -.323E+04 0.125E+02 -.126E+02 0.323E+04 -.358E-01 0.440E-01 -.306E+00 -.313E-02 0.169E-02 -.363E-01
0.120E+01 0.275E+01 0.292E+04 -.117E+01 -.275E+01 -.292E+04 -.120E-01 0.792E-02 0.916E-01 0.198E-03 0.149E-02 0.370E-01
-.598E+02 0.139E+02 0.645E+04 0.600E+02 -.140E+02 -.644E+04 -.789E-01 0.415E-01 -.851E+01 -.140E-02 0.636E-02 -.391E-01
0.157E+03 0.242E+03 -.588E+04 -.154E+03 -.240E+03 0.587E+04 -.276E+01 -.182E+01 0.793E+01 0.630E-03 0.540E-02 0.109E-01
0.252E+00 -.279E+01 -.783E+03 -.207E+00 0.279E+01 0.783E+03 -.434E-01 -.349E-01 -.104E+00 0.183E-03 -.174E-03 0.252E-01
-.125E+01 -.109E+01 0.447E+03 0.121E+01 0.106E+01 -.447E+03 0.307E-02 0.180E-01 0.118E-01 -.427E-03 -.920E-03 0.431E-01
-.920E+00 -.736E-02 0.168E+04 0.943E+00 0.259E-01 -.168E+04 0.909E-02 -.996E-02 0.102E+00 -.572E-03 0.140E-03 0.464E-01
-.132E+02 -.105E+02 -.203E+04 0.132E+02 0.104E+02 0.203E+04 -.186E-01 0.593E-02 0.242E-01 -.216E-02 -.155E-02 -.580E-02
0.791E+02 -.111E+03 -.539E+04 -.787E+02 0.112E+03 0.539E+04 0.217E+00 -.671E+00 0.282E+01 -.448E-03 -.187E-02 -.312E-01
0.120E+02 -.112E+02 0.541E+04 -.120E+02 0.112E+02 -.541E+04 -.123E-01 0.143E+00 0.116E+01 -.246E-02 0.132E-02 -.164E-01
-.789E+01 0.253E+01 0.415E+04 0.787E+01 -.256E+01 -.415E+04 0.591E-01 0.109E-01 -.525E+00 0.167E-03 0.148E-02 0.171E-01
-.142E+03 -.129E+03 -.451E+04 0.141E+03 0.128E+03 0.451E+04 0.120E+01 0.920E+00 0.322E+01 -.468E-02 -.295E-02 -.448E-01
0.129E+02 -.169E+02 -.322E+04 -.126E+02 0.173E+02 0.322E+04 -.234E+00 -.195E+00 0.940E-01 -.399E-02 -.183E-02 -.355E-01
0.134E+01 -.198E+01 0.292E+04 -.129E+01 0.196E+01 -.292E+04 -.146E-01 0.334E-02 0.423E-01 -.229E-03 -.112E-02 0.357E-01
0.294E+03 -.298E+03 -.579E+04 -.296E+03 0.300E+03 0.580E+04 0.980E+00 -.101E+01 -.504E+01 0.345E-02 -.296E-02 0.149E-01
-----------------------------------------------------------------------------------------------
-.221E+01 0.209E+01 0.389E+01 -.182E-11 0.682E-12 -.909E-12 0.227E+01 -.210E+01 -.410E+01 -.995E-02 0.687E-02 0.857E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77946 0.78660 5.77806 0.118398 -0.121532 0.749212
2.50205 2.40132 23.42644 0.040832 -0.041978 -1.754687
0.77946 0.78660 15.17482 -0.044615 0.041724 0.178944
2.34557 2.35271 13.60871 0.013299 0.044340 -0.015892
0.77946 0.78660 12.04261 0.016165 -0.016069 0.068606
2.34557 2.35271 16.74093 0.071143 0.006146 0.030555
0.42940 1.15614 22.75358 -1.535412 1.528448 -1.845974
2.34557 2.35271 7.34426 -0.135800 0.008596 -1.368511
0.77946 0.78660 8.91039 0.044025 -0.042689 -0.000869
2.34557 2.35271 19.87315 -0.129551 -0.030466 0.885780
0.77946 0.78660 18.30704 -0.127013 0.118068 0.854068
2.34557 2.35271 10.47650 0.012715 -0.033901 -0.117866
0.77946 3.91882 5.77806 -0.028172 -0.022985 1.037348
2.24310 5.87613 22.93360 1.989729 -2.380767 1.269341
0.77946 3.91882 15.17482 0.029382 -0.011739 0.124511
2.34557 5.48493 13.60871 -0.035222 0.000215 -0.121645
0.77946 3.91882 12.04261 -0.047787 0.013398 0.080878
2.34557 5.48493 16.74093 -0.029099 -0.128178 0.011182
0.73235 4.21640 21.58453 3.385886 -4.373641 -1.935686
2.34557 5.48493 7.34426 -0.355544 -0.343064 -0.830651
0.77946 3.91882 8.91039 0.097235 0.045157 -0.002871
2.34557 5.48493 19.87315 1.131740 0.395641 -0.208143
0.77946 3.91882 18.30704 -0.045324 -0.194334 0.832979
2.34557 5.48493 10.47650 -0.000110 -0.007931 -0.131135
0.77946 7.05104 5.77806 0.535309 0.150788 0.061863
1.93184 9.02374 23.13513 1.942286 -2.070121 0.078315
0.77946 7.05104 15.17482 -0.035306 0.023110 0.139386
2.34557 8.61715 13.60871 -0.029867 0.028855 -0.277034
0.77946 7.05104 12.04261 -0.032222 0.007343 0.147604
2.34557 8.61715 16.74093 0.005891 -0.003912 -0.165859
1.07708 6.99461 21.51931 -3.896505 3.164259 -1.004203
2.34557 8.61715 7.34426 -0.348431 0.353987 -0.841505
0.77946 7.05104 8.91039 -0.059321 -0.030737 -0.062002
2.34557 8.61715 19.87315 -0.098963 0.099300 -0.222365
0.77946 7.05104 18.30704 -0.086706 0.123039 0.402456
2.34557 8.61715 10.47650 0.004008 -0.004166 -0.137030
3.91168 0.78660 5.77806 -0.161654 -0.494934 0.128801
6.05541 2.46633 22.93319 -11.123282 -3.105266 2.598752
3.91168 0.78660 15.17482 -0.022545 0.034961 0.139759
5.47779 2.35271 13.60871 0.024070 -0.008817 -0.081542
3.91168 0.78660 12.04261 -0.007373 0.032562 0.147240
5.47779 2.35271 16.74093 -0.185668 -0.047697 -0.001411
3.96078 0.49399 21.52271 -3.123380 3.872461 -1.030074
5.47779 2.35271 7.34426 0.100679 0.075294 -1.363048
3.91168 0.78660 8.91039 0.031425 0.058285 -0.058771
5.47779 2.35271 19.87315 -0.226358 0.272351 0.477654
3.91168 0.78660 18.30704 -0.128412 0.080318 0.406836
5.47779 2.35271 10.47650 -0.009543 -0.013529 -0.115802
3.91168 3.91882 5.77806 0.020023 -0.080707 0.895761
8.29782 2.67787 25.75660 0.379073 -0.347917 0.354931
3.91168 3.91882 15.17482 0.039257 -0.002433 0.121617
5.47779 5.48493 13.60871 0.009269 -0.010703 -0.162309
3.91168 3.91882 12.04261 -0.007861 -0.030221 0.162079
5.47779 5.48493 16.74093 0.026339 -0.028564 -0.126819
3.87706 3.97576 21.41678 -0.570087 -0.619120 0.924341
5.47779 5.48493 7.34426 0.351931 -0.355147 -0.968614
3.91168 3.91882 8.91039 0.017810 -0.039505 -0.062140
5.47779 5.48493 19.87315 -0.791394 0.791692 -0.730378
3.91168 3.91882 18.30704 -0.214043 -0.102400 0.309599
5.47779 5.48493 10.47650 -0.001235 0.000276 -0.081311
3.91168 7.05104 5.77806 -0.489142 0.440524 -3.022944
5.08691 8.72005 22.92502 2.424120 -1.997897 1.289142
3.91168 7.05104 15.17482 0.018214 -0.018639 0.249968
5.47779 8.61715 13.60871 -0.001385 0.033929 -0.121775
3.91168 7.05104 12.04261 0.009540 -0.008791 0.180273
5.47779 8.61715 16.74093 0.124385 0.031118 0.007488
3.36188 7.55442 3.42912 -0.027787 0.066629 4.221887
5.47779 8.61715 7.34426 0.337939 0.359478 -0.842475
3.91168 7.05104 8.91039 -0.011850 0.009178 0.052096
5.47779 8.61715 19.87315 -0.422713 -1.095233 -0.198230
3.91168 7.05104 18.30704 -0.019295 0.023041 0.465583
5.47779 8.61715 10.47650 0.007490 -0.001265 -0.128881
7.04390 0.78660 5.77806 0.030378 0.036883 1.045493
7.98468 2.97020 23.62118 5.292962 -5.122113 2.841340
7.04390 0.78660 15.17482 0.011325 -0.033341 0.122225
8.61001 2.35271 13.60871 0.007343 -0.009831 -0.120051
7.04390 0.78660 12.04261 -0.011820 0.048803 0.079438
8.61001 2.35271 16.74093 0.029227 -0.024734 -0.241965
6.74424 0.83371 21.58265 4.309886 -3.277026 -1.837785
8.61001 2.35271 7.34426 -0.044632 0.041677 -1.491104
7.04390 0.78660 8.91039 -0.043883 -0.102454 -0.006516
8.61001 2.35271 19.87315 0.052974 -0.045065 0.417184
7.04390 0.78660 18.30704 0.192581 0.031584 0.830914
8.61001 2.35271 10.47650 0.025172 -0.024787 -0.057399
7.04390 3.91882 5.77806 0.064725 -0.068348 0.997950
8.50583 4.90580 22.92963 2.944682 10.928967 2.752482
7.04390 3.91882 15.17482 0.006887 -0.007114 0.187205
8.61001 5.48493 13.60871 0.007967 -0.024425 -0.082927
7.04390 3.91882 12.04261 -0.033239 0.033440 0.006573
8.61001 5.48493 16.74093 0.049984 0.185441 -0.005384
6.57233 4.39395 21.93405 -1.097070 1.157213 -5.298313
8.61001 5.48493 7.34426 -0.079215 -0.104855 -1.354227
7.04390 3.91882 8.91039 -0.090469 0.097431 -0.057182
8.61001 5.48493 19.87315 -0.283662 0.219372 0.456644
7.04390 3.91882 18.30704 0.089616 -0.087183 0.663087
8.61001 5.48493 10.47650 0.013440 0.006683 -0.115899
7.04390 7.05104 5.77806 0.093394 -0.026774 0.909931
8.57762 8.46225 23.44010 0.123714 -0.005250 -1.795478
7.04390 7.05104 15.17482 0.001542 -0.038288 0.124203
8.61001 8.61715 13.60871 -0.046613 -0.010643 -0.017826
7.04390 7.05104 12.04261 0.031071 0.008761 0.162544
8.61001 8.61715 16.74093 -0.004241 -0.069748 0.030334
6.98684 7.08607 21.41646 0.632227 0.583889 0.921792
8.61001 8.61715 7.34426 -0.013900 0.140453 -1.360355
7.04390 7.05104 8.91039 0.039974 -0.017043 -0.061752
8.61001 8.61715 19.87315 0.033540 0.135950 0.874975
7.04390 7.05104 18.30704 0.105589 0.211875 0.320752
8.61001 8.61715 10.47650 0.032313 -0.015013 -0.114030
5.35323 5.60787 23.88501 -1.187396 1.178097 0.326747
-----------------------------------------------------------------------------------
total drift: 0.045971 -0.002119 -0.128214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1120.4222375029 eV
energy without entropy= -1120.3814833279 energy(sigma->0) = -1120.40865278
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2081: real time 0.2081
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 5802.5772: real time 5805.6910
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 2.140 5.873 3.397 11.410
2 2.119 5.837 3.412 11.368
3 2.174 5.997 3.355 11.526
4 2.174 5.996 3.357 11.527
5 2.174 5.998 3.350 11.522
6 2.173 5.997 3.356 11.526
7 2.157 5.928 3.559 11.644
8 2.173 5.987 3.353 11.513
9 2.172 5.994 3.356 11.522
10 2.150 5.944 3.332 11.427
11 2.176 5.986 3.359 11.521
12 2.173 5.996 3.363 11.532
13 2.142 5.871 3.404 11.417
14 2.142 5.864 3.600 11.607
15 2.174 5.997 3.357 11.527
16 2.174 5.996 3.357 11.528
17 2.174 5.998 3.351 11.522
18 2.174 5.997 3.355 11.526
19 2.181 5.960 3.508 11.649
20 2.174 5.986 3.357 11.518
21 2.172 5.994 3.356 11.521
22 2.172 5.973 3.400 11.545
23 2.173 5.992 3.357 11.521
24 2.173 5.995 3.363 11.531
25 2.139 5.886 3.362 11.387
26 2.166 5.899 3.529 11.594
27 2.174 5.997 3.356 11.527
28 2.174 5.996 3.357 11.527
29 2.174 5.997 3.351 11.523
30 2.174 5.993 3.358 11.526
31 2.185 5.963 3.558 11.706
32 2.174 5.985 3.357 11.517
33 2.172 5.993 3.358 11.523
34 2.160 5.949 3.390 11.499
35 2.173 5.991 3.357 11.520
36 2.172 5.996 3.362 11.530
37 2.139 5.885 3.365 11.388
38 2.172 5.923 3.916 12.012
39 2.174 5.997 3.356 11.527
40 2.174 5.996 3.357 11.527
41 2.174 5.998 3.351 11.523
42 2.174 5.997 3.355 11.526
43 2.185 5.963 3.557 11.705
44 2.174 5.986 3.353 11.513
45 2.172 5.993 3.358 11.523
46 2.162 5.969 3.367 11.499
47 2.173 5.991 3.357 11.520
48 2.173 5.996 3.362 11.531
49 2.141 5.874 3.394 11.410
50 2.109 5.782 3.678 11.569
51 2.174 5.997 3.355 11.526
52 2.174 5.996 3.356 11.526
53 2.174 5.998 3.351 11.523
54 2.174 5.995 3.353 11.522
55 2.159 5.940 3.338 11.437
56 2.174 5.984 3.361 11.519
57 2.172 5.993 3.358 11.523
58 2.171 5.961 3.407 11.539
59 2.172 5.992 3.355 11.519
60 2.173 5.996 3.362 11.531
61 2.154 5.934 3.384 11.472
62 2.143 5.864 3.603 11.610
63 2.174 5.996 3.357 11.527
64 2.174 5.996 3.357 11.528
65 2.174 5.996 3.354 11.524
66 2.174 5.997 3.355 11.526
67 2.123 5.772 3.477 11.372
68 2.174 5.986 3.358 11.518
69 2.176 5.993 3.356 11.526
70 2.172 5.973 3.398 11.543
71 2.176 5.990 3.361 11.526
72 2.173 5.995 3.363 11.531
73 2.142 5.871 3.404 11.417
74 2.205 5.964 4.026 12.196
75 2.174 5.997 3.356 11.527
76 2.174 5.997 3.353 11.525
77 2.174 5.998 3.351 11.522
78 2.173 5.993 3.357 11.523
79 2.180 5.959 3.503 11.642
80 2.173 5.988 3.352 11.512
81 2.172 5.994 3.356 11.521
82 2.143 5.932 3.337 11.412
83 2.173 5.992 3.356 11.521
84 2.173 5.996 3.363 11.532
85 2.141 5.871 3.410 11.422
86 2.173 5.923 3.911 12.007
87 2.173 5.997 3.355 11.525
88 2.174 5.996 3.357 11.527
89 2.174 5.997 3.349 11.521
90 2.174 5.997 3.355 11.526
91 2.197 5.974 3.742 11.913
92 2.174 5.986 3.353 11.513
93 2.172 5.994 3.355 11.521
94 2.162 5.969 3.367 11.499
95 2.174 5.993 3.354 11.521
96 2.173 5.996 3.362 11.531
97 2.141 5.874 3.395 11.410
98 2.118 5.836 3.407 11.360
99 2.174 5.997 3.355 11.526
100 2.174 5.996 3.357 11.527
101 2.174 5.998 3.351 11.523
102 2.173 5.997 3.356 11.526
103 2.159 5.940 3.337 11.436
104 2.174 5.987 3.353 11.513
105 2.172 5.993 3.358 11.523
106 2.150 5.944 3.332 11.426
107 2.172 5.992 3.355 11.519
108 2.173 5.996 3.363 11.532
109 1.096 0.866 9.887 11.848
--------------------------------------------------
tot 235.18 645.29 377.05 1257.51
total amount of memory used by VASP MPI-rank0 436002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22849. 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): 5934.216
User time (sec): 5076.660
System time (sec): 857.556
Elapsed time (sec): 5958.873
Maximum memory used (kb): 907564.
Average memory used (kb): 0.
Minor page faults: 664659
Major page faults: 0
Voluntary context switches: 75742