vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 22:04:31
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.267 0.238 0.796- 43 2.22 7 2.86 19 2.99 14 3.01 38 3.04 10 3.05
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 0.249 0.251 0.472- 41 2.71 5 2.71 53 2.71 17 2.71 39 2.71 51 2.71 3 2.71 15 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 0.249 0.251 0.581- 39 2.71 3 2.71 51 2.71 15 2.71 47 2.71 11 2.71 59 2.71 23 2.71
7 0.031 0.135 0.743- 82 2.16 79 2.64 19 2.64 106 2.77 10 2.78 2 2.86 98 2.86
8 0.249 0.251 0.255- 45 2.71 9 2.71 57 2.71 21 2.71 37 2.71 49 2.71 1 2.71 13 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 0.249 0.251 0.690- 47 2.71 11 2.71 59 2.71 23 2.71 7 2.78 43 2.80 2 3.05
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 0.249 0.251 0.364- 45 2.71 9 2.71 57 2.71 21 2.71 41 2.71 53 2.71 5 2.71 17 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.245 0.558 0.796- 26 2.55 19 2.73 55 2.96 2 3.01 86 3.02 50 3.07 22 3.07 31 3.10
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 0.249 0.584 0.472- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.016 0.408 0.764- 86 2.02 7 2.64 14 2.73 74 2.74 82 2.76 91 2.80 31 2.84 94 2.86
2 2.99
20 0.249 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71
21 0.083 0.417 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.249 0.584 0.690- 50 2.53 59 2.71 23 2.71 71 2.71 35 2.71 14 3.07
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 0.249 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71
25 0.083 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.442 0.744 0.795- 50 1.94 67 2.05 62 2.31 103 2.52 14 2.55 55 2.62
27 0.083 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.917 0.472- 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71
29 0.083 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.917 0.581- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71
31 0.980 0.707 0.755- 86 1.76 98 2.17 94 2.28 106 2.78 19 2.84 14 3.10
32 0.249 0.917 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71
33 0.083 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.917 0.690- 47 2.71 11 2.71 71 2.71 35 2.71
35 0.083 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 2.71
36 0.249 0.917 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.590 0.242 0.795- 43 1.75 79 2.01 91 2.28 55 2.89 62 2.99 46 3.02 2 3.04
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 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.461 0.186 0.755- 38 1.75 2 2.22 46 2.28 10 2.80 79 2.83 62 3.07
44 0.583 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.583 0.251 0.690- 43 2.28 47 2.71 59 2.71 83 2.71 95 2.71 79 2.86 38 3.02 55 3.10
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 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.462 0.694 0.730- 55 1.92 58 1.92 26 1.94 103 1.98 22 2.53 70 2.65 71 2.81 14 3.07
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.583 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.583 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 71 2.71 95 2.71 107 2.71
55 0.527 0.513 0.753- 103 1.67 50 1.92 58 2.00 91 2.30 26 2.62 38 2.89 14 2.96 46 3.10
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 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.583 0.584 0.690- 50 1.92 55 2.00 103 2.01 59 2.71 71 2.71 95 2.71 107 2.71
59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71
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 0.751 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.610 0.924 0.796- 26 2.31 79 2.69 98 2.97 103 2.98 38 2.99 70 3.07 43 3.07
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71
64 0.583 0.917 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.472 0.688 0.863- 26 2.05
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 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.583 0.917 0.690- 50 2.65 47 2.71 71 2.71 83 2.71 107 2.71 62 3.07
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
50 2.81
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 0.749 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.902 0.265 0.838- 91 2.69 19 2.74 79 2.75
75 0.749 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.758 0.148 0.764- 38 2.01 7 2.64 62 2.69 74 2.75 82 2.77 43 2.83 91 2.84 46 2.86
98 2.97
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71
81 0.749 0.084 0.309- 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 7 2.16 11 2.71 23 2.71 83 2.71 95 2.71 19 2.76 79 2.77
83 0.749 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71
85 0.749 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.924 0.577 0.795- 31 1.76 19 2.02 91 2.24 103 2.87 98 3.00 94 3.02 14 3.02
87 0.749 0.417 0.527- 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.417 0.418- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.730 0.439 0.790- 86 2.24 103 2.27 38 2.28 55 2.30 74 2.69 19 2.80 79 2.84
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 0.417 0.309- 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 31 2.28 23 2.71 35 2.71 95 2.71 107 2.71 19 2.86 86 3.02 103 3.12
95 0.749 0.417 0.636- 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.201- 92 2.71 56 2.71 104 2.71 68 2.71
98 0.925 0.897 0.794- 31 2.17 7 2.86 79 2.97 62 2.97 86 3.00 106 3.01
99 0.749 0.751 0.527- 90 2.71 54 2.71 102 2.71 66 2.71 88 2.71 100 2.71 52 2.71 64 2.71
100 0.916 0.917 0.472- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 88 2.71 52 2.71 100 2.71 64 2.71 96 2.71 60 2.71 108 2.71 72 2.71
102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.652 0.638 0.753- 55 1.67 50 1.98 58 2.01 91 2.27 26 2.52 86 2.87 62 2.98 94 3.12
104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.749 0.751 0.309- 96 2.71 60 2.71 108 2.71 72 2.71 92 2.71 104 2.71 56 2.71 68 2.71
106 0.916 0.917 0.690- 11 2.71 83 2.71 35 2.71 107 2.71 7 2.77 31 2.78 98 3.01
107 0.749 0.751 0.636- 94 2.71 58 2.71 106 2.71 70 2.71 90 2.71 102 2.71 54 2.71 66 2.71
108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.528 0.642 0.994-
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)
0.082567770 0.084088660 0.200504330
0.266898090 0.238146640 0.795681660
0.082567770 0.084088660 0.526856580
0.249234440 0.250755330 0.472465160
0.082567770 0.084088660 0.418073750
0.249234440 0.250755330 0.581247990
0.031168370 0.134570420 0.742944350
0.249234440 0.250755330 0.254898870
0.082567770 0.084088660 0.309290920
0.249234440 0.250755330 0.690030820
0.082567770 0.084088660 0.635639410
0.249234440 0.250755330 0.363682330
0.082567770 0.417422000 0.200504330
0.245027260 0.557582180 0.796342500
0.082567770 0.417422000 0.526856580
0.249234440 0.584088660 0.472465160
0.082567770 0.417422000 0.418073750
0.249234440 0.584088660 0.581247990
0.016396910 0.407991830 0.764141140
0.249234440 0.584088660 0.254898870
0.082567770 0.417422000 0.309290920
0.249234440 0.584088660 0.690030820
0.082567770 0.417422000 0.635639410
0.249234440 0.584088660 0.363682330
0.082567770 0.750755330 0.200504330
0.441549350 0.743971580 0.795234640
0.082567770 0.750755330 0.526856580
0.249234440 0.917422000 0.472465160
0.082567770 0.750755330 0.418073750
0.249234440 0.917422000 0.581247990
0.980016590 0.707206380 0.754899110
0.249234440 0.917422000 0.254898870
0.082567770 0.750755330 0.309290920
0.249234440 0.917422000 0.690030820
0.082567770 0.750755330 0.635639410
0.249234440 0.917422000 0.363682330
0.415901110 0.084088660 0.200504330
0.590342010 0.241544810 0.794828130
0.415901110 0.084088660 0.526856580
0.582567770 0.250755330 0.472465160
0.415901110 0.084088660 0.418073750
0.582567770 0.250755330 0.581247990
0.460809200 0.185702400 0.755184170
0.582567770 0.250755330 0.254898870
0.415901110 0.084088660 0.309290920
0.582567770 0.250755330 0.690030820
0.415901110 0.084088660 0.635639410
0.582567770 0.250755330 0.363682330
0.415901110 0.417422000 0.200504330
0.461950420 0.693794990 0.730116520
0.415901110 0.417422000 0.526856580
0.582567770 0.584088660 0.472465160
0.415901110 0.417422000 0.418073750
0.582567770 0.584088660 0.581247990
0.526718390 0.513074360 0.752739590
0.582567770 0.584088660 0.254898870
0.415901110 0.417422000 0.309290920
0.582567770 0.584088660 0.690030820
0.415901110 0.417422000 0.635639410
0.582567770 0.584088660 0.363682330
0.415901110 0.750755330 0.200504330
0.609942270 0.923632750 0.796266040
0.415901110 0.750755330 0.526856580
0.582567770 0.917422000 0.472465160
0.415901110 0.750755330 0.418073750
0.582567770 0.917422000 0.581247990
0.472008300 0.688325520 0.863216460
0.582567770 0.917422000 0.254898870
0.415901110 0.750755330 0.309290920
0.582567770 0.917422000 0.690030820
0.415901110 0.750755330 0.635639410
0.582567770 0.917422000 0.363682330
0.749234440 0.084088660 0.200504330
0.902292460 0.264747240 0.838187720
0.749234440 0.084088660 0.526856580
0.915901110 0.250755330 0.472465160
0.749234440 0.084088660 0.418073750
0.915901110 0.250755330 0.581247990
0.758170430 0.148342500 0.764155550
0.915901110 0.250755330 0.254898870
0.749234440 0.084088660 0.309290920
0.915901110 0.250755330 0.690030820
0.749234440 0.084088660 0.635639410
0.915901110 0.250755330 0.363682330
0.749234440 0.417422000 0.200504330
0.923774760 0.577249800 0.794945400
0.749234440 0.417422000 0.526856580
0.915901110 0.584088660 0.472465160
0.749234440 0.417422000 0.418073750
0.915901110 0.584088660 0.581247990
0.730212040 0.438968950 0.789725860
0.915901110 0.584088660 0.254898870
0.749234440 0.417422000 0.309290920
0.915901110 0.584088660 0.690030820
0.749234440 0.417422000 0.635639410
0.915901110 0.584088660 0.363682330
0.749234440 0.750755330 0.200504330
0.924704280 0.896598190 0.794320050
0.749234440 0.750755330 0.526856580
0.915901110 0.917422000 0.472465160
0.749234440 0.750755330 0.418073750
0.915901110 0.917422000 0.581247990
0.652379270 0.638290430 0.753452920
0.915901110 0.917422000 0.254898870
0.749234440 0.750755330 0.309290920
0.915901110 0.917422000 0.690030820
0.749234440 0.750755330 0.635639410
0.915901110 0.917422000 0.363682330
0.527761550 0.641612090 0.993710950
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)
0.08256777 0.08408866 0.20050433
0.26689809 0.23814664 0.79568166
0.08256777 0.08408866 0.52685658
0.24923444 0.25075533 0.47246516
0.08256777 0.08408866 0.41807375
0.24923444 0.25075533 0.58124799
0.03116837 0.13457042 0.74294435
0.24923444 0.25075533 0.25489887
0.08256777 0.08408866 0.30929092
0.24923444 0.25075533 0.69003082
0.08256777 0.08408866 0.63563941
0.24923444 0.25075533 0.36368233
0.08256777 0.41742200 0.20050433
0.24502726 0.55758218 0.79634250
0.08256777 0.41742200 0.52685658
0.24923444 0.58408866 0.47246516
0.08256777 0.41742200 0.41807375
0.24923444 0.58408866 0.58124799
0.01639691 0.40799183 0.76414114
0.24923444 0.58408866 0.25489887
0.08256777 0.41742200 0.30929092
0.24923444 0.58408866 0.69003082
0.08256777 0.41742200 0.63563941
0.24923444 0.58408866 0.36368233
0.08256777 0.75075533 0.20050433
0.44154935 0.74397158 0.79523464
0.08256777 0.75075533 0.52685658
0.24923444 0.91742200 0.47246516
0.08256777 0.75075533 0.41807375
0.24923444 0.91742200 0.58124799
0.98001659 0.70720638 0.75489911
0.24923444 0.91742200 0.25489887
0.08256777 0.75075533 0.30929092
0.24923444 0.91742200 0.69003082
0.08256777 0.75075533 0.63563941
0.24923444 0.91742200 0.36368233
0.41590111 0.08408866 0.20050433
0.59034201 0.24154481 0.79482813
0.41590111 0.08408866 0.52685658
0.58256777 0.25075533 0.47246516
0.41590111 0.08408866 0.41807375
0.58256777 0.25075533 0.58124799
0.46080920 0.18570240 0.75518417
0.58256777 0.25075533 0.25489887
0.41590111 0.08408866 0.30929092
0.58256777 0.25075533 0.69003082
0.41590111 0.08408866 0.63563941
0.58256777 0.25075533 0.36368233
0.41590111 0.41742200 0.20050433
0.46195042 0.69379499 0.73011652
0.41590111 0.41742200 0.52685658
0.58256777 0.58408866 0.47246516
0.41590111 0.41742200 0.41807375
0.58256777 0.58408866 0.58124799
0.52671839 0.51307436 0.75273959
0.58256777 0.58408866 0.25489887
0.41590111 0.41742200 0.30929092
0.58256777 0.58408866 0.69003082
0.41590111 0.41742200 0.63563941
0.58256777 0.58408866 0.36368233
0.41590111 0.75075533 0.20050433
0.60994227 0.92363275 0.79626604
0.41590111 0.75075533 0.52685658
0.58256777 0.91742200 0.47246516
0.41590111 0.75075533 0.41807375
0.58256777 0.91742200 0.58124799
0.47200830 0.68832552 0.86321646
0.58256777 0.91742200 0.25489887
0.41590111 0.75075533 0.30929092
0.58256777 0.91742200 0.69003082
0.41590111 0.75075533 0.63563941
0.58256777 0.91742200 0.36368233
0.74923444 0.08408866 0.20050433
0.90229246 0.26474724 0.83818772
0.74923444 0.08408866 0.52685658
0.91590111 0.25075533 0.47246516
0.74923444 0.08408866 0.41807375
0.91590111 0.25075533 0.58124799
0.75817043 0.14834250 0.76415555
0.91590111 0.25075533 0.25489887
0.74923444 0.08408866 0.30929092
0.91590111 0.25075533 0.69003082
0.74923444 0.08408866 0.63563941
0.91590111 0.25075533 0.36368233
0.74923444 0.41742200 0.20050433
0.92377476 0.57724980 0.79494540
0.74923444 0.41742200 0.52685658
0.91590111 0.58408866 0.47246516
0.74923444 0.41742200 0.41807375
0.91590111 0.58408866 0.58124799
0.73021204 0.43896895 0.78972586
0.91590111 0.58408866 0.25489887
0.74923444 0.41742200 0.30929092
0.91590111 0.58408866 0.69003082
0.74923444 0.41742200 0.63563941
0.91590111 0.58408866 0.36368233
0.74923444 0.75075533 0.20050433
0.92470428 0.89659819 0.79432005
0.74923444 0.75075533 0.52685658
0.91590111 0.91742200 0.47246516
0.74923444 0.75075533 0.41807375
0.91590111 0.91742200 0.58124799
0.65237927 0.63829043 0.75345292
0.91590111 0.91742200 0.25489887
0.74923444 0.75075533 0.30929092
0.91590111 0.91742200 0.69003082
0.74923444 0.75075533 0.63563941
0.91590111 0.91742200 0.36368233
0.52776155 0.64161209 0.99371095
position of ions in cartesian coordinates (Angst):
0.77586126 0.79015255 5.77318132
2.50795061 2.23778301 22.91030074
0.77586126 0.79015255 15.16993956
2.34197129 2.35626258 13.60383109
0.77586126 0.79015255 12.03772291
2.34197129 2.35626258 16.73604775
0.29287858 1.26451248 21.39181955
2.34197129 2.35626258 7.33937963
0.77586126 0.79015255 8.90550625
2.34197129 2.35626258 19.86826441
0.77586126 0.79015255 18.30215622
2.34197129 2.35626258 10.47161443
0.77586126 3.92237261 5.77318132
2.30243785 5.23941017 22.92932851
0.77586126 3.92237261 15.16993956
2.34197129 5.48848255 13.60383109
0.77586126 3.92237261 12.03772291
2.34197129 5.48848255 16.73604775
0.15407619 3.83376051 22.00214509
2.34197129 5.48848255 7.33937963
0.77586126 3.92237261 8.90550625
2.34197129 5.48848255 19.86826441
0.77586126 3.92237261 18.30215622
2.34197129 5.48848255 10.47161443
0.77586126 7.05459258 5.77318132
4.14908912 6.99084799 22.89742956
0.77586126 7.05459258 15.16993956
2.34197129 8.62070261 13.60383109
0.77586126 7.05459258 12.03772291
2.34197129 8.62070261 16.73604775
9.20888269 6.64537790 21.73603654
2.34197129 8.62070261 7.33937963
0.77586126 7.05459258 8.90550625
2.34197129 8.62070261 19.86826441
0.77586126 7.05459258 18.30215622
2.34197129 8.62070261 10.47161443
3.90808132 0.79015255 5.77318132
5.54724315 2.26971445 22.88572480
3.90808132 0.79015255 15.16993956
5.47419126 2.35626258 13.60383109
3.90808132 0.79015255 12.03772291
5.47419126 2.35626258 16.73604775
4.33006738 1.74498231 21.74424436
5.47419126 2.35626258 7.33937963
3.90808132 0.79015255 8.90550625
5.47419126 2.35626258 19.86826441
3.90808132 0.79015255 18.30215622
5.47419126 2.35626258 10.47161443
3.90808132 3.92237261 5.77318132
4.34079103 6.51935563 21.02246400
3.90808132 3.92237261 15.16993956
5.47419126 5.48848255 13.60383109
3.90808132 3.92237261 12.03772291
5.47419126 5.48848255 16.73604775
4.94939363 4.82118532 21.67385684
5.47419126 5.48848255 7.33937963
3.90808132 3.92237261 8.90550625
5.47419126 5.48848255 19.86826441
3.90808132 3.92237261 18.30215622
5.47419126 5.48848255 10.47161443
3.90808132 7.05459258 5.77318132
5.73142013 8.67906292 22.92712697
3.90808132 7.05459258 15.16993956
5.47419126 8.62070261 13.60383109
3.90808132 7.05459258 12.03772291
5.47419126 8.62070261 16.73604775
4.43530151 6.46796088 24.85485050
5.47419126 8.62070261 7.33937963
3.90808132 7.05459258 8.90550625
5.47419126 8.62070261 19.86826441
3.90808132 7.05459258 18.30215622
5.47419126 8.62070261 10.47161443
7.04030129 0.79015255 5.77318132
8.47853547 2.48773980 24.13419048
7.04030129 0.79015255 15.16993956
8.60641132 2.35626258 13.60383109
7.04030129 0.79015255 12.03772291
8.60641132 2.35626258 16.73604775
7.12426975 1.39392404 22.00256000
8.60641132 2.35626258 7.33937963
7.04030129 0.79015255 8.90550625
8.60641132 2.35626258 19.86826441
7.04030129 0.79015255 18.30215622
8.60641132 2.35626258 10.47161443
7.04030129 3.92237261 5.77318132
8.68039734 5.42422011 22.88910139
7.04030129 3.92237261 15.16993956
8.60641132 5.48848255 13.60383109
7.04030129 3.92237261 12.03772291
8.60641132 5.48848255 16.73604775
6.86155427 4.12484197 22.73881360
8.60641132 5.48848255 7.33937963
7.04030129 3.92237261 8.90550625
8.60641132 5.48848255 19.86826441
7.04030129 3.92237261 18.30215622
8.60641132 5.48848255 10.47161443
7.04030129 7.05459258 5.77318132
8.68913172 8.42502835 22.87109550
7.04030129 7.05459258 15.16993956
8.60641132 8.62070261 13.60383109
7.04030129 7.05459258 12.03772291
8.60641132 8.62070261 16.73604775
6.13018619 5.99779815 21.69439596
8.60641132 8.62070261 7.33937963
7.04030129 7.05459258 8.90550625
8.60641132 8.62070261 19.86826441
7.04030129 7.05459258 18.30215622
8.60641132 8.62070261 10.47161443
4.95919585 6.02901066 28.61221750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 435991. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22838. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1202
Maximum index for augmentation-charges 632 (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 0.0283: real time 0.0282
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.5285: real time 0.5285
SETDIJ: cpu time 0.0865: real time 0.0864
EDDAV: cpu time 156.7764: real time 156.8583
DOS: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 157.3983: real time 157.4800
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.1310271E+05 (-0.7089310E+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 = 454085.59531099
-Hartree energ DENC = -648936.22668714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7264.76463337
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00789556
eigenvalues EBANDS = -12856.95373633
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13102.71232898 eV
energy without entropy = 13102.72022454 energy(sigma->0) = 13102.71496084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 133.4640: real time 133.5473
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 133.4698: real time 133.5532
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1356346E+05 (-0.1307331E+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 = 454085.59531099
-Hartree energ DENC = -648936.22668714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7264.76463337
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00472816
eigenvalues EBANDS = -26420.42459102
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -460.74590198 eV
energy without entropy = -460.75063014 energy(sigma->0) = -460.74747804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 159.7029: real time 159.7822
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 159.7075: real time 159.7868
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.6811928E+03 (-0.6473746E+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 = 454085.59531099
-Hartree energ DENC = -648936.22668714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7264.76463337
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.15099945
eigenvalues EBANDS = -27101.46165287
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.93869144 eV
energy without entropy = -1141.78769199 energy(sigma->0) = -1141.88835829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 145.6679: real time 145.7515
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 145.6722: real time 145.7558
eigenvalue-minimisations : 9288
total energy-change (2. order) :-0.3019555E+02 (-0.2891868E+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 = 454085.59531099
-Hartree energ DENC = -648936.22668714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7264.76463337
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.17517539
eigenvalues EBANDS = -27131.63302418
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1172.13423869 eV
energy without entropy = -1171.95906330 energy(sigma->0) = -1172.07584689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 157.1893: real time 157.2497
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.7154: real time 0.7241
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 157.9177: real time 157.9868
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.1818593E+01 (-0.1777215E+01)
number of electron 1526.0004293 magnetization
augmentation part 258.9203168 magnetization
Broyden mixing:
rms(total) = 0.25447E+02 rms(broyden)= 0.25442E+02
rms(prec ) = 0.25789E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648936.22668714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7264.76463337
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.17097884
eigenvalues EBANDS = -27133.45581341
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1173.95283137 eV
energy without entropy = -1173.78185253 energy(sigma->0) = -1173.89583842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2013: real time 0.2013
SETDIJ: cpu time 0.0826: real time 0.0825
EDDAV: cpu time 170.5835: real time 170.6650
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6776: real time 0.6875
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 171.5559: real time 171.6473
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.9752955E+03 (-0.4683518E+03)
number of electron 1526.0007142 magnetization
augmentation part 271.4278632 magnetization
Broyden mixing:
rms(total) = 0.24580E+02 rms(broyden)= 0.24574E+02
rms(prec ) = 0.42253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -652170.88676616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.53527253
PAW double counting = 183872.42339450 -182139.21729695
entropy T*S EENTRO = 0.00369125
eigenvalues EBANDS = -24573.17394654
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2149.24832985 eV
energy without entropy = -2149.25202110 energy(sigma->0) = -2149.24956026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.3127: real time 0.3127
SETDIJ: cpu time 0.0793: real time 0.0793
EDDAV: cpu time 149.1524: real time 149.2099
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6492: real time 0.6572
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 150.2044: real time 150.2699
eigenvalue-minimisations : 9672
total energy-change (2. order) :-0.1933054E+04 (-0.4207613E+04)
number of electron 1526.0007427 magnetization
augmentation part 287.3668677 magnetization
Broyden mixing:
rms(total) = 0.28085E+02 rms(broyden)= 0.28082E+02
rms(prec ) = 0.54759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
1.2763 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -646302.13361899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.12480264
PAW double counting = 188207.38362329 -186487.70478791
entropy T*S EENTRO = 0.01686060
eigenvalues EBANDS = -32359.05672459
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4082.30252343 eV
energy without entropy = -4082.31938403 energy(sigma->0) = -4082.30814363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1681: real time 0.1681
SETDIJ: cpu time 0.0663: real time 0.0663
EDDAV: cpu time 151.6703: real time 151.7260
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6225: real time 0.6330
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 152.5401: real time 152.6062
eigenvalue-minimisations : 9912
total energy-change (2. order) :-0.1285333E+03 (-0.2223017E+04)
number of electron 1526.0008683 magnetization
augmentation part 292.2794194 magnetization
Broyden mixing:
rms(total) = 0.30051E+02 rms(broyden)= 0.30048E+02
rms(prec ) = 0.48828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
1.5790 0.1518 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -641254.16950560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7191.49487849
PAW double counting = 203327.97068910 -201611.50241612
entropy T*S EENTRO = -0.01800299
eigenvalues EBANDS = -37536.67877852
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4210.83581412 eV
energy without entropy = -4210.81781113 energy(sigma->0) = -4210.82981312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2063: real time 0.2063
SETDIJ: cpu time 0.0774: real time 0.0774
EDDAV: cpu time 151.5204: real time 151.5796
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6673: real time 0.6758
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 152.4866: real time 152.5541
eigenvalue-minimisations : 10068
total energy-change (2. order) : 0.2584200E+04 (-0.7392529E+03)
number of electron 1526.0006446 magnetization
augmentation part 281.3582064 magnetization
Broyden mixing:
rms(total) = 0.25472E+02 rms(broyden)= 0.25466E+02
rms(prec ) = 0.30505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
2.6629 0.2692 0.1658 0.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -645515.02238765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.16715408
PAW double counting = 221063.11536626 -219334.03480958
entropy T*S EENTRO = 0.01277546
eigenvalues EBANDS = -30710.94169096
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1626.63627085 eV
energy without entropy = -1626.64904631 energy(sigma->0) = -1626.64052933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1803: real time 0.1803
SETDIJ: cpu time 0.0659: real time 0.0658
EDDAV: cpu time 150.5923: real time 150.6510
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.7571: real time 0.7649
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 151.6081: real time 151.6745
eigenvalue-minimisations : 9872
total energy-change (2. order) : 0.1529793E+03 (-0.2504401E+03)
number of electron 1526.0005076 magnetization
augmentation part 273.5914674 magnetization
Broyden mixing:
rms(total) = 0.15084E+02 rms(broyden)= 0.15078E+02
rms(prec ) = 0.19873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
2.8819 0.4027 0.4027 0.0875 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -645589.19486189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.59301211
PAW double counting = 256296.98795271 -254580.33267251
entropy T*S EENTRO = 0.01658952
eigenvalues EBANDS = -30471.79433505
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1473.65699357 eV
energy without entropy = -1473.67358309 energy(sigma->0) = -1473.66252341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1641: real time 0.1641
SETDIJ: cpu time 0.0664: real time 0.0663
EDDAV: cpu time 147.1082: real time 147.2346
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.7194: real time 0.7292
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 148.0743: real time 148.2104
eigenvalue-minimisations : 9400
total energy-change (2. order) : 0.1861793E+03 (-0.9272318E+02)
number of electron 1526.0005431 magnetization
augmentation part 272.6485036 magnetization
Broyden mixing:
rms(total) = 0.12195E+02 rms(broyden)= 0.12191E+02
rms(prec ) = 0.14606E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.2475 0.5090 0.5090 0.3045 0.0876 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -645693.05675265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7186.95308802
PAW double counting = 263496.37317447 -261816.61501401
entropy T*S EENTRO = 0.02057167
eigenvalues EBANDS = -30133.22003924
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1287.47765021 eV
energy without entropy = -1287.49822188 energy(sigma->0) = -1287.48450743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2003: real time 0.2002
SETDIJ: cpu time 0.0752: real time 0.0752
EDDAV: cpu time 151.5068: real time 151.5696
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.7000: real time 0.7095
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 152.4961: real time 152.5682
eigenvalue-minimisations : 9880
total energy-change (2. order) : 0.1714770E+03 (-0.4453938E+02)
number of electron 1526.0004588 magnetization
augmentation part 269.7665628 magnetization
Broyden mixing:
rms(total) = 0.78123E+01 rms(broyden)= 0.78066E+01
rms(prec ) = 0.93585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
2.1826 0.5351 0.5351 0.0876 0.2779 0.1654 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -646950.08472222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7180.62167631
PAW double counting = 243912.31764398 -242240.26012468
entropy T*S EENTRO = 0.01046075
eigenvalues EBANDS = -28690.67285604
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1116.00060038 eV
energy without entropy = -1116.01106113 energy(sigma->0) = -1116.00408730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1617: real time 0.1617
SETDIJ: cpu time 0.0655: real time 0.0656
EDDAV: cpu time 146.9422: real time 147.0059
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6707: real time 0.6803
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 147.8557: real time 147.9289
eigenvalue-minimisations : 9624
total energy-change (2. order) : 0.6810216E+01 (-0.1536590E+02)
number of electron 1526.0004633 magnetization
augmentation part 269.8925032 magnetization
Broyden mixing:
rms(total) = 0.73484E+01 rms(broyden)= 0.73469E+01
rms(prec ) = 0.80349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5332
2.1036 0.5621 0.5621 0.0876 0.1644 0.2610 0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -646900.73017138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.29876476
PAW double counting = 239648.02651195 -237985.68351626
entropy T*S EENTRO = -0.03130312
eigenvalues EBANDS = -28720.13799155
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1109.19038408 eV
energy without entropy = -1109.15908096 energy(sigma->0) = -1109.17994971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1790: real time 0.1789
SETDIJ: cpu time 0.0642: real time 0.0642
EDDAV: cpu time 143.6299: real time 143.6889
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.7107: real time 0.7189
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 144.6006: real time 144.6677
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.6249786E+01 (-0.1971753E+01)
number of electron 1526.0004649 magnetization
augmentation part 270.0842817 magnetization
Broyden mixing:
rms(total) = 0.68802E+01 rms(broyden)= 0.68799E+01
rms(prec ) = 0.77872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
2.0582 0.5791 0.5791 0.3160 0.3160 0.2717 0.0876 0.1639 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647004.83276246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7175.60869821
PAW double counting = 237116.44907688 -235458.88992220
entropy T*S EENTRO = -0.09009264
eigenvalues EBANDS = -28603.25291716
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.94059783 eV
energy without entropy = -1102.85050520 energy(sigma->0) = -1102.91056695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2809: real time 0.2808
SETDIJ: cpu time 0.0665: real time 0.0665
EDDAV: cpu time 140.8814: real time 140.9369
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6887: real time 0.6959
MIXING: cpu time 0.0110: real time 0.0110
--------------------------------------------
LOOP: cpu time 141.9327: real time 141.9953
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.3676462E+01 (-0.6521078E+00)
number of electron 1526.0004679 magnetization
augmentation part 270.4906528 magnetization
Broyden mixing:
rms(total) = 0.62973E+01 rms(broyden)= 0.62972E+01
rms(prec ) = 0.69980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4629
2.0641 0.5866 0.5866 0.3178 0.3178 0.2732 0.0876 0.1637 0.1420 0.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647081.56350288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7173.02671995
PAW double counting = 233483.64763028 -231833.06422086
entropy T*S EENTRO = -0.03107670
eigenvalues EBANDS = -28513.34700713
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.26413580 eV
energy without entropy = -1099.23305910 energy(sigma->0) = -1099.25377690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1582: real time 0.1582
SETDIJ: cpu time 0.0654: real time 0.0653
EDDAV: cpu time 146.3135: real time 146.3674
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7065: real time 0.7164
MIXING: cpu time 0.0144: real time 0.0144
--------------------------------------------
LOOP: cpu time 147.2624: real time 147.3261
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.1130614E+01 (-0.5936099E-01)
number of electron 1526.0004682 magnetization
augmentation part 270.6010461 magnetization
Broyden mixing:
rms(total) = 0.62352E+01 rms(broyden)= 0.62352E+01
rms(prec ) = 0.69324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5236
2.0918 0.6991 0.6379 0.6379 0.3747 0.3747 0.0876 0.2679 0.2679 0.1622
0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647101.57945269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.69117990
PAW double counting = 232994.62184398 -231345.02250713
entropy T*S EENTRO = -0.03309499
eigenvalues EBANDS = -28490.87881202
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.13352143 eV
energy without entropy = -1098.10042644 energy(sigma->0) = -1098.12248976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1801: real time 0.1801
SETDIJ: cpu time 0.0664: real time 0.0664
EDDAV: cpu time 141.5708: real time 141.6567
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6942: real time 0.7023
MIXING: cpu time 0.0131: real time 0.0131
--------------------------------------------
LOOP: cpu time 142.5294: real time 142.6234
eigenvalue-minimisations : 9112
total energy-change (2. order) :-0.6275526E+01 (-0.1485643E+00)
number of electron 1526.0004669 magnetization
augmentation part 270.4761121 magnetization
Broyden mixing:
rms(total) = 0.68994E+01 rms(broyden)= 0.68993E+01
rms(prec ) = 0.76373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.0436 1.0582 1.0582 0.6152 0.6152 0.3816 0.3816 0.3000 0.3000 0.0876
0.1627 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -646938.12894437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7174.43817411
PAW double counting = 236232.41515831 -234577.33343207
entropy T*S EENTRO = -0.04917896
eigenvalues EBANDS = -28667.81814553
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.40904699 eV
energy without entropy = -1104.35986803 energy(sigma->0) = -1104.39265400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1596: real time 0.1596
SETDIJ: cpu time 0.0663: real time 0.0663
EDDAV: cpu time 143.7314: real time 143.8021
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6752: real time 0.6835
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 144.6513: real time 144.7303
eigenvalue-minimisations : 9200
total energy-change (2. order) : 0.1286142E+02 (-0.1004448E+01)
number of electron 1526.0004667 magnetization
augmentation part 271.2092111 magnetization
Broyden mixing:
rms(total) = 0.51735E+01 rms(broyden)= 0.51733E+01
rms(prec ) = 0.63649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
1.9904 1.5430 1.5430 0.6871 0.6871 0.4144 0.4144 0.0876 0.3105 0.3105
0.2768 0.1629 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647296.56361436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7168.55938448
PAW double counting = 227045.16743165 -225409.44270250
entropy T*S EENTRO = -0.06006348
eigenvalues EBANDS = -28271.27538281
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1091.54762549 eV
energy without entropy = -1091.48756201 energy(sigma->0) = -1091.52760433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1661: real time 0.1660
SETDIJ: cpu time 0.0671: real time 0.0670
EDDAV: cpu time 145.7046: real time 145.7661
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6957: real time 0.7073
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 146.6537: real time 146.7267
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.2060501E+02 (-0.3064694E+01)
number of electron 1526.0004706 magnetization
augmentation part 270.5015923 magnetization
Broyden mixing:
rms(total) = 0.27946E+01 rms(broyden)= 0.27935E+01
rms(prec ) = 0.31391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6215
1.9927 1.5658 1.5658 0.6859 0.6859 0.4172 0.4172 0.3090 0.3090 0.2786
0.0876 0.1629 0.1564 0.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648236.58528456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.73465523
PAW double counting = 213848.62919015 -212245.01205821
entropy T*S EENTRO = -0.01591299
eigenvalues EBANDS = -27268.76052434
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.94261319 eV
energy without entropy = -1070.92670020 energy(sigma->0) = -1070.93730886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1748: real time 0.1748
SETDIJ: cpu time 0.0713: real time 0.0713
EDDAV: cpu time 150.6784: real time 150.7506
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6934: real time 0.7075
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 151.6393: real time 151.7255
eigenvalue-minimisations : 9864
total energy-change (2. order) :-0.1151370E+01 (-0.2607955E+01)
number of electron 1526.0004687 magnetization
augmentation part 270.4739479 magnetization
Broyden mixing:
rms(total) = 0.27323E+01 rms(broyden)= 0.27322E+01
rms(prec ) = 0.30524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.9916 1.5718 1.5718 0.6882 0.6882 0.4141 0.4141 0.3087 0.3087 0.2783
0.0876 0.1629 0.1566 0.1232 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648199.21351390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.86026075
PAW double counting = 212968.97291234 -211368.66494911
entropy T*S EENTRO = -0.02267390
eigenvalues EBANDS = -27303.09334099
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.09398328 eV
energy without entropy = -1072.07130938 energy(sigma->0) = -1072.08642532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1880: real time 0.1879
SETDIJ: cpu time 0.0715: real time 0.0715
EDDAV: cpu time 148.2458: real time 148.2985
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7018: real time 0.7101
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 149.2277: real time 149.2885
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.6324980E+00 (-0.1382406E+00)
number of electron 1526.0004695 magnetization
augmentation part 270.5650896 magnetization
Broyden mixing:
rms(total) = 0.27401E+01 rms(broyden)= 0.27401E+01
rms(prec ) = 0.30887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.9990 1.5758 1.5758 0.6909 0.6909 0.4158 0.4158 0.2382 0.3081 0.3081
0.2790 0.0876 0.1628 0.1567 0.1945 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648171.63081837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.80398623
PAW double counting = 212911.59674231 -211312.22309918
entropy T*S EENTRO = -0.02352299
eigenvalues EBANDS = -27329.05209480
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1071.46148527 eV
energy without entropy = -1071.43796228 energy(sigma->0) = -1071.45364428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1634: real time 0.1634
SETDIJ: cpu time 0.0667: real time 0.0666
EDDAV: cpu time 143.9698: real time 144.0667
DOS: cpu time 0.0479: real time 0.0479
CHARGE: cpu time 0.7240: real time 0.7260
MIXING: cpu time 0.0172: real time 0.0172
--------------------------------------------
LOOP: cpu time 144.9896: real time 145.0884
eigenvalue-minimisations : 9352
total energy-change (2. order) :-0.1951360E+01 (-0.5349736E-01)
number of electron 1526.0004693 magnetization
augmentation part 270.5610152 magnetization
Broyden mixing:
rms(total) = 0.27986E+01 rms(broyden)= 0.27985E+01
rms(prec ) = 0.31459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5886
2.0002 1.5812 1.5812 0.5867 0.6999 0.6999 0.4115 0.4115 0.2973 0.2973
0.3051 0.3051 0.2761 0.0876 0.1629 0.1564 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648201.35281877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.58323534
PAW double counting = 212903.74242759 -211303.99007258
entropy T*S EENTRO = -0.01433658
eigenvalues EBANDS = -27301.44860206
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1073.41284552 eV
energy without entropy = -1073.39850894 energy(sigma->0) = -1073.40806666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1616: real time 0.1616
SETDIJ: cpu time 0.0648: real time 0.0648
EDDAV: cpu time 149.4550: real time 149.5093
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7085: real time 0.7190
MIXING: cpu time 0.0237: real time 0.0237
--------------------------------------------
LOOP: cpu time 150.4204: real time 150.4852
eigenvalue-minimisations : 9264
total energy-change (2. order) :-0.2330349E+01 (-0.5792252E-01)
number of electron 1526.0004704 magnetization
augmentation part 270.5325159 magnetization
Broyden mixing:
rms(total) = 0.28316E+01 rms(broyden)= 0.28316E+01
rms(prec ) = 0.32146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
1.9909 1.6164 1.6164 0.6308 0.6308 0.6983 0.6983 0.4343 0.4343 0.0876
0.3200 0.3200 0.2796 0.2715 0.2715 0.1630 0.1575 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648264.61971415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.33016781
PAW double counting = 212901.64508249 -211301.52331763
entropy T*S EENTRO = -0.02300831
eigenvalues EBANDS = -27240.61972662
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1075.74319487 eV
energy without entropy = -1075.72018656 energy(sigma->0) = -1075.73552543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3504: real time 0.3503
SETDIJ: cpu time 0.1187: real time 0.1186
EDDAV: cpu time 151.6038: real time 151.6644
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7284: real time 0.7380
MIXING: cpu time 0.0235: real time 0.0235
--------------------------------------------
LOOP: cpu time 152.8310: real time 152.9011
eigenvalue-minimisations : 9192
total energy-change (2. order) : 0.5104688E+01 (-0.1935958E+00)
number of electron 1526.0004716 magnetization
augmentation part 270.8688004 magnetization
Broyden mixing:
rms(total) = 0.25942E+01 rms(broyden)= 0.25941E+01
rms(prec ) = 0.29615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.0232 1.7776 1.7776 1.0834 1.0834 0.7478 0.7478 0.5196 0.5196 0.3838
0.3838 0.0876 0.2980 0.2980 0.2623 0.1951 0.1567 0.1628 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648161.94186442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.23838565
PAW double counting = 211076.12104988 -209482.10482906
entropy T*S EENTRO = -0.01649478
eigenvalues EBANDS = -27331.00207603
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.63850723 eV
energy without entropy = -1070.62201245 energy(sigma->0) = -1070.63300897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1991: real time 0.1990
SETDIJ: cpu time 0.0815: real time 0.0815
EDDAV: cpu time 147.6996: real time 147.7755
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.7416: real time 0.7623
MIXING: cpu time 0.0237: real time 0.0237
--------------------------------------------
LOOP: cpu time 148.7503: real time 148.8470
eigenvalue-minimisations : 8744
total energy-change (2. order) :-0.8079456E+01 (-0.4145934E+01)
number of electron 1526.0004714 magnetization
augmentation part 273.3589027 magnetization
Broyden mixing:
rms(total) = 0.21288E+01 rms(broyden)= 0.21283E+01
rms(prec ) = 0.26021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
1.9525 1.6712 1.6712 1.0853 1.0853 0.9197 0.9197 0.5975 0.5975 0.3975
0.3975 0.0876 0.3057 0.3057 0.2617 0.2221 0.2221 0.1570 0.1629 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647659.14154203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7152.61803492
PAW double counting = 205877.13099808 -204304.14854041
entropy T*S EENTRO = -0.04204565
eigenvalues EBANDS = -27817.20219000
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1078.71796356 eV
energy without entropy = -1078.67591791 energy(sigma->0) = -1078.70394834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1907: real time 0.1906
SETDIJ: cpu time 0.0860: real time 0.0860
EDDAV: cpu time 157.8046: real time 157.8545
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6990: real time 0.7138
MIXING: cpu time 0.0301: real time 0.0301
--------------------------------------------
LOOP: cpu time 158.8163: real time 158.8809
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.1539146E+02 (-0.1034391E+01)
number of electron 1526.0004724 magnetization
augmentation part 274.8320009 magnetization
Broyden mixing:
rms(total) = 0.22160E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
1.8366 1.8366 1.5191 1.5191 1.0103 1.0103 0.7357 0.6369 0.6369 0.4101
0.4101 0.0876 0.3213 0.3213 0.2824 0.2824 0.2741 0.1905 0.1568 0.1629
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647467.48979917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7150.50234514
PAW double counting = 201818.75888015 -200261.78030356
entropy T*S EENTRO = -0.04606435
eigenvalues EBANDS = -28006.12180260
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1094.10942286 eV
energy without entropy = -1094.06335851 energy(sigma->0) = -1094.09406808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2737: real time 0.2737
SETDIJ: cpu time 0.2062: real time 0.2062
EDDAV: cpu time 150.5835: real time 150.6513
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.6314: real time 0.6409
MIXING: cpu time 0.0324: real time 0.0324
--------------------------------------------
LOOP: cpu time 151.7340: real time 151.8111
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.2735101E+00 (-0.2403919E+00)
number of electron 1526.0004714 magnetization
augmentation part 274.9212622 magnetization
Broyden mixing:
rms(total) = 0.22305E+01 rms(broyden)= 0.22304E+01
rms(prec ) = 0.27285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6894
2.2294 2.2294 1.5626 1.5626 0.9870 0.9870 0.7266 0.7266 0.5516 0.4813
0.4813 0.3905 0.3905 0.0876 0.2983 0.2983 0.2491 0.2491 0.1952 0.1569
0.1627 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647539.75054658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.89277221
PAW double counting = 200752.84873367 -199199.30234643
entropy T*S EENTRO = -0.03822502
eigenvalues EBANDS = -27930.10064231
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1094.38293293 eV
energy without entropy = -1094.34470791 energy(sigma->0) = -1094.37019126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2289: real time 0.2289
SETDIJ: cpu time 0.1088: real time 0.1087
EDDAV: cpu time 151.1356: real time 151.2107
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7461: real time 0.7545
MIXING: cpu time 0.0290: real time 0.0290
--------------------------------------------
LOOP: cpu time 152.2542: real time 152.3376
eigenvalue-minimisations : 8752
total energy-change (2. order) : 0.5567659E+01 (-0.3089480E+00)
number of electron 1526.0004698 magnetization
augmentation part 274.7658005 magnetization
Broyden mixing:
rms(total) = 0.18117E+01 rms(broyden)= 0.18111E+01
rms(prec ) = 0.22717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.8102 2.1112 1.5622 1.5622 1.0302 1.0302 0.7700 0.7700 0.5235 0.5235
0.5079 0.3977 0.3977 0.0876 0.2835 0.2835 0.2975 0.2975 0.2162 0.1964
0.1568 0.1629 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647628.40509574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7150.23270615
PAW double counting = 201718.33276822 -200162.48785659
entropy T*S EENTRO = 0.02358105
eigenvalues EBANDS = -27838.57869827
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1088.81527364 eV
energy without entropy = -1088.83885470 energy(sigma->0) = -1088.82313399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2033: real time 0.2032
SETDIJ: cpu time 0.0791: real time 0.0791
EDDAV: cpu time 155.8500: real time 155.9260
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.7570: real time 0.7673
MIXING: cpu time 0.0322: real time 0.0322
--------------------------------------------
LOOP: cpu time 156.9293: real time 157.0155
eigenvalue-minimisations : 9184
total energy-change (2. order) : 0.6525194E+01 (-0.1570146E+00)
number of electron 1526.0004689 magnetization
augmentation part 274.5904173 magnetization
Broyden mixing:
rms(total) = 0.15619E+01 rms(broyden)= 0.15617E+01
rms(prec ) = 0.19529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
3.2943 2.0678 1.5578 1.5578 1.0988 1.0988 0.8181 0.8181 0.5722 0.5722
0.5076 0.4104 0.4104 0.0876 0.3463 0.2995 0.2995 0.2701 0.2701 0.2259
0.1954 0.1568 0.1628 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647772.68395825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.60024335
PAW double counting = 201936.18030228 -200380.37738269
entropy T*S EENTRO = 0.03009578
eigenvalues EBANDS = -27687.10670170
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082.29007971 eV
energy without entropy = -1082.32017549 energy(sigma->0) = -1082.30011163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.4333: real time 0.4333
SETDIJ: cpu time 0.0741: real time 0.0741
EDDAV: cpu time 161.7517: real time 161.8593
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6879: real time 0.6970
MIXING: cpu time 0.0329: real time 0.0329
--------------------------------------------
LOOP: cpu time 162.9853: real time 163.1020
eigenvalue-minimisations : 9536
total energy-change (2. order) : 0.6584641E+01 (-0.1922371E+00)
number of electron 1526.0004693 magnetization
augmentation part 273.8803656 magnetization
Broyden mixing:
rms(total) = 0.12236E+01 rms(broyden)= 0.12235E+01
rms(prec ) = 0.14384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.9183 2.0749 1.6310 1.6310 1.1333 1.1333 0.8955 0.8955 0.6319 0.6319
0.4616 0.4616 0.4502 0.4130 0.4130 0.0876 0.3009 0.3009 0.2582 0.2582
0.2093 0.1957 0.1568 0.1628 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -647983.96810330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.70935095
PAW double counting = 201971.57200848 -200415.13971042
entropy T*S EENTRO = -0.01989374
eigenvalues EBANDS = -27468.92641220
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1075.70543870 eV
energy without entropy = -1075.68554497 energy(sigma->0) = -1075.69880746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2074: real time 0.2074
SETDIJ: cpu time 0.0887: real time 0.0887
EDDAV: cpu time 159.6219: real time 159.7155
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6716: real time 0.6807
MIXING: cpu time 0.0340: real time 0.0340
--------------------------------------------
LOOP: cpu time 160.6289: real time 160.7317
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.3174075E+01 (-0.1416491E+00)
number of electron 1526.0004684 magnetization
augmentation part 273.6939556 magnetization
Broyden mixing:
rms(total) = 0.90899E+00 rms(broyden)= 0.90885E+00
rms(prec ) = 0.11768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
2.9894 2.0336 1.6608 1.6608 1.1587 1.1587 1.0440 1.0440 0.6996 0.6996
0.5483 0.5483 0.4491 0.4037 0.4037 0.0876 0.3143 0.2959 0.2959 0.2581
0.2528 0.1568 0.1628 0.1628 0.1952 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648038.57962909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.57696690
PAW double counting = 203677.34694307 -202115.31197686
entropy T*S EENTRO = 0.01057109
eigenvalues EBANDS = -27417.64156009
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1072.53136345 eV
energy without entropy = -1072.54193454 energy(sigma->0) = -1072.53488714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2135: real time 0.2135
SETDIJ: cpu time 0.2557: real time 0.2557
EDDAV: cpu time 161.6789: real time 161.7621
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7410: real time 0.7509
MIXING: cpu time 0.1076: real time 0.1076
--------------------------------------------
LOOP: cpu time 163.0024: real time 163.0955
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.1673410E+01 (-0.5016599E-01)
number of electron 1526.0004683 magnetization
augmentation part 273.5806216 magnetization
Broyden mixing:
rms(total) = 0.76788E+00 rms(broyden)= 0.76786E+00
rms(prec ) = 0.10418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7526
3.2281 1.9812 1.7164 1.7164 1.1579 1.1579 1.3033 1.3033 0.7450 0.7450
0.5812 0.5812 0.4955 0.4068 0.4068 0.0876 0.3548 0.3548 0.3009 0.3009
0.2542 0.2542 0.1568 0.1628 0.1628 0.1955 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648104.53702312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.77181926
PAW double counting = 204228.48350101 -202664.58867060
entropy T*S EENTRO = 0.00784452
eigenvalues EBANDS = -27352.06274654
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.85795394 eV
energy without entropy = -1070.86579846 energy(sigma->0) = -1070.86056878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2682: real time 0.2682
SETDIJ: cpu time 0.0746: real time 0.0746
EDDAV: cpu time 164.0013: real time 164.1098
DOS: cpu time 0.0080: real time 0.0080
CHARGE: cpu time 0.7528: real time 0.7647
MIXING: cpu time 0.0412: real time 0.0412
--------------------------------------------
LOOP: cpu time 165.1468: real time 165.2672
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.3453619E+01 (-0.7728312E-01)
number of electron 1526.0004690 magnetization
augmentation part 273.4785084 magnetization
Broyden mixing:
rms(total) = 0.56934E+00 rms(broyden)= 0.56926E+00
rms(prec ) = 0.80916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
3.0130 1.8353 1.6655 1.6655 1.5028 1.5028 1.1495 1.1495 0.8009 0.8009
0.5890 0.5890 0.4996 0.4135 0.4135 0.4220 0.4220 0.0876 0.2977 0.2977
0.2913 0.2560 0.2560 0.1568 0.1628 0.1628 0.1954 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648272.74828624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.46973005
PAW double counting = 204573.47644809 -203007.79266690
entropy T*S EENTRO = 0.00159954
eigenvalues EBANDS = -27181.87848136
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1067.40433530 eV
energy without entropy = -1067.40593484 energy(sigma->0) = -1067.40486848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2012: real time 0.2012
SETDIJ: cpu time 0.0773: real time 0.0773
EDDAV: cpu time 154.6200: real time 154.7083
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7294: real time 0.7385
MIXING: cpu time 0.0389: real time 0.0389
--------------------------------------------
LOOP: cpu time 155.6730: real time 155.7703
eigenvalue-minimisations : 9660
total energy-change (2. order) : 0.2119742E+01 (-0.8766587E-01)
number of electron 1526.0004690 magnetization
augmentation part 273.2559926 magnetization
Broyden mixing:
rms(total) = 0.47023E+00 rms(broyden)= 0.47015E+00
rms(prec ) = 0.69295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.7421 1.6458 1.6458 1.6942 1.6350 1.6350 1.1476 1.1476 0.8150 0.8150
0.5880 0.5880 0.5144 0.4642 0.4642 0.4113 0.4113 0.0876 0.2955 0.2955
0.2815 0.2815 0.1568 0.1628 0.1628 0.2355 0.2355 0.1957 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648374.86236416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.59106583
PAW double counting = 205346.89383831 -203778.13810780
entropy T*S EENTRO = 0.00724966
eigenvalues EBANDS = -27080.84359699
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1065.28459361 eV
energy without entropy = -1065.29184327 energy(sigma->0) = -1065.28701017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1888: real time 0.1890
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 149.3324: real time 149.4144
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.9372: real time 0.9453
MIXING: cpu time 0.0377: real time 0.0378
--------------------------------------------
LOOP: cpu time 150.5891: real time 150.6794
eigenvalue-minimisations : 9152
total energy-change (2. order) : 0.5340665E+00 (-0.2139558E-01)
number of electron 1526.0004691 magnetization
augmentation part 273.1338224 magnetization
Broyden mixing:
rms(total) = 0.43421E+00 rms(broyden)= 0.43416E+00
rms(prec ) = 0.61408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.7932 1.9444 1.6502 1.6502 1.5394 1.5394 1.1483 1.1483 0.7993 0.7993
0.5556 0.5556 0.5109 0.4655 0.4655 0.3977 0.3977 0.0876 0.2719 0.2719
0.2966 0.2966 0.2693 0.2693 0.1568 0.1628 0.1628 0.2328 0.1953 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648408.60140631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.55121937
PAW double counting = 205522.07335180 -203952.43569820
entropy T*S EENTRO = 0.01391498
eigenvalues EBANDS = -27047.41923027
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.75052712 eV
energy without entropy = -1064.76444209 energy(sigma->0) = -1064.75516544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1925: real time 0.1925
SETDIJ: cpu time 0.0939: real time 0.0940
EDDAV: cpu time 146.4217: real time 146.5067
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7706: real time 0.7791
MIXING: cpu time 0.0579: real time 0.0579
--------------------------------------------
LOOP: cpu time 147.5427: real time 147.6361
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.1686330E+00 (-0.4411297E-02)
number of electron 1526.0004691 magnetization
augmentation part 273.2067069 magnetization
Broyden mixing:
rms(total) = 0.41595E+00 rms(broyden)= 0.41595E+00
rms(prec ) = 0.61050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
3.3233 2.0387 1.7026 1.7026 1.5002 1.5002 1.1440 1.1440 0.9752 0.9752
0.7649 0.7649 0.6083 0.6083 0.5184 0.4089 0.4089 0.4044 0.4044 0.0876
0.2986 0.2986 0.3074 0.2543 0.2543 0.1568 0.1628 0.1628 0.1955 0.2073
0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648394.46730530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.34714332
PAW double counting = 205254.11449787 -203685.28398319
entropy T*S EENTRO = 0.00931677
eigenvalues EBANDS = -27060.70615113
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.91916013 eV
energy without entropy = -1064.92847690 energy(sigma->0) = -1064.92226572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2080: real time 0.2080
SETDIJ: cpu time 0.0746: real time 0.0745
EDDAV: cpu time 151.2717: real time 151.3647
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8057: real time 0.8279
MIXING: cpu time 0.0419: real time 0.0419
--------------------------------------------
LOOP: cpu time 152.4079: real time 152.5232
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.4903528E+00 (-0.1456620E-01)
number of electron 1526.0004698 magnetization
augmentation part 273.0236283 magnetization
Broyden mixing:
rms(total) = 0.26792E+00 rms(broyden)= 0.26784E+00
rms(prec ) = 0.33180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
3.3370 2.1426 1.7114 1.7114 1.5395 1.5395 1.1436 1.1436 1.1561 1.1561
0.8586 0.8586 0.6242 0.6242 0.5355 0.5355 0.4083 0.4083 0.0876 0.3965
0.3348 0.2983 0.2983 0.3009 0.2541 0.2541 0.1568 0.1628 0.1628 0.1955
0.2072 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648442.07008978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.69889158
PAW double counting = 204834.06503674 -203266.23011059
entropy T*S EENTRO = -0.02974252
eigenvalues EBANDS = -27010.93011428
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.42880732 eV
energy without entropy = -1064.39906480 energy(sigma->0) = -1064.41889315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2021: real time 0.2022
SETDIJ: cpu time 0.0871: real time 0.0871
EDDAV: cpu time 156.3783: real time 156.4676
DOS: cpu time 0.0086: real time 0.0087
CHARGE: cpu time 0.8922: real time 0.9034
MIXING: cpu time 0.0443: real time 0.0443
--------------------------------------------
LOOP: cpu time 157.6134: real time 157.7139
eigenvalue-minimisations : 9288
total energy-change (2. order) :-0.3877155E+00 (-0.1380495E+00)
number of electron 1526.0004694 magnetization
augmentation part 272.1439652 magnetization
Broyden mixing:
rms(total) = 0.51297E+00 rms(broyden)= 0.51258E+00
rms(prec ) = 0.75160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
3.1481 2.2673 1.7102 1.7102 1.5826 1.5826 1.1433 1.1433 1.0633 1.0633
0.8585 0.8585 0.6211 0.6211 0.5388 0.5388 0.4085 0.4085 0.3960 0.0876
0.3309 0.2979 0.2979 0.2946 0.2538 0.2538 0.1568 0.1628 0.1628 0.1955
0.2072 0.2202 0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648453.76551896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.26036380
PAW double counting = 204791.21509220 -203223.15036739
entropy T*S EENTRO = -0.00397543
eigenvalues EBANDS = -26999.43943852
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.81652277 eV
energy without entropy = -1064.81254735 energy(sigma->0) = -1064.81519763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.3342: real time 0.3342
SETDIJ: cpu time 0.0908: real time 0.0907
EDDAV: cpu time 155.9098: real time 155.9927
DOS: cpu time 0.0082: real time 0.0082
CHARGE: cpu time 0.9040: real time 0.9182
MIXING: cpu time 0.0479: real time 0.0479
--------------------------------------------
LOOP: cpu time 157.2955: real time 157.3926
eigenvalue-minimisations : 9104
total energy-change (2. order) : 0.4154430E+00 (-0.4130823E-01)
number of electron 1526.0004695 magnetization
augmentation part 272.6774448 magnetization
Broyden mixing:
rms(total) = 0.23821E+00 rms(broyden)= 0.23811E+00
rms(prec ) = 0.30932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.8311 2.8311 1.9106 1.7152 1.7152 1.4554 1.4554 1.1439 1.1439 0.8228
0.8228 0.7516 0.6228 0.6228 0.5510 0.5510 0.4081 0.4081 0.4144 0.0876
0.2987 0.2987 0.3091 0.3091 0.2370 0.2370 0.2536 0.2536 0.1568 0.1628
0.1628 0.1955 0.2073 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648430.20031132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.26096423
PAW double counting = 204735.38407109 -203167.63255670
entropy T*S EENTRO = -0.08140927
eigenvalues EBANDS = -27022.19915929
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.40107974 eV
energy without entropy = -1064.31967047 energy(sigma->0) = -1064.37394332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2153: real time 0.2153
SETDIJ: cpu time 0.1001: real time 0.1001
EDDAV: cpu time 157.4519: real time 157.5627
DOS: cpu time 0.0088: real time 0.0088
CHARGE: cpu time 1.0280: real time 1.0393
MIXING: cpu time 0.0800: real time 0.0800
--------------------------------------------
LOOP: cpu time 158.8850: real time 159.0071
eigenvalue-minimisations : 9456
total energy-change (2. order) :-0.7577666E+00 (-0.1403838E+00)
number of electron 1526.0004695 magnetization
augmentation part 272.0702314 magnetization
Broyden mixing:
rms(total) = 0.55879E+00 rms(broyden)= 0.55870E+00
rms(prec ) = 0.83531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
2.8098 2.8098 1.9604 1.7198 1.7198 1.4516 1.4516 1.1435 1.1435 0.7971
0.7971 0.7807 0.6019 0.6019 0.4714 0.4714 0.5012 0.5012 0.4117 0.4117
0.4111 0.0876 0.2976 0.2976 0.3174 0.2945 0.2536 0.2536 0.1568 0.1628
0.1628 0.1955 0.2072 0.2213 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648453.67412885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.17996938
PAW double counting = 204918.94092064 -203350.31592139
entropy T*S EENTRO = 0.00170422
eigenvalues EBANDS = -27000.35871192
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1065.15884638 eV
energy without entropy = -1065.16055061 energy(sigma->0) = -1065.15941446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2300: real time 0.2300
SETDIJ: cpu time 0.0786: real time 0.0785
EDDAV: cpu time 131.7724: real time 131.8813
DOS: cpu time 0.0083: real time 0.0083
CHARGE: cpu time 0.5939: real time 0.6050
MIXING: cpu time 0.0537: real time 0.0537
--------------------------------------------
LOOP: cpu time 132.7377: real time 132.8577
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.4931634E+00 (-0.1653644E-02)
number of electron 1526.0004694 magnetization
augmentation part 272.2418010 magnetization
Broyden mixing:
rms(total) = 0.45294E+00 rms(broyden)= 0.45293E+00
rms(prec ) = 0.67279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
2.9147 2.9147 2.4100 1.8036 1.8036 1.4883 1.4883 1.1397 1.1397 0.9789
0.9789 0.7495 0.7495 0.6301 0.6301 0.5873 0.5873 0.4083 0.4083 0.4642
0.4309 0.0876 0.3308 0.2986 0.2986 0.3083 0.2544 0.2544 0.1568 0.1628
0.1628 0.1955 0.2070 0.2206 0.2206 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648430.01887607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.20247392
PAW double counting = 204942.89297631 -203374.29166659
entropy T*S EENTRO = -0.02513897
eigenvalues EBANDS = -27023.49277309
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.66568296 eV
energy without entropy = -1064.64054398 energy(sigma->0) = -1064.65730330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2371: real time 0.2371
SETDIJ: cpu time 0.1073: real time 0.1073
EDDAV: cpu time 117.0187: real time 117.1008
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6292: real time 0.6366
MIXING: cpu time 0.0609: real time 0.0609
--------------------------------------------
LOOP: cpu time 118.0592: real time 118.1486
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.2077030E+00 (-0.1041566E+00)
number of electron 1526.0004693 magnetization
augmentation part 273.2614782 magnetization
Broyden mixing:
rms(total) = 0.23211E+00 rms(broyden)= 0.23124E+00
rms(prec ) = 0.38586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
3.1665 3.1665 2.1296 1.7834 1.7834 1.5854 1.5854 1.1400 1.1400 0.9987
0.9987 0.7701 0.7701 0.6228 0.6228 0.6003 0.6003 0.5238 0.4079 0.4079
0.4553 0.0876 0.3365 0.3004 0.3004 0.3106 0.3106 0.2541 0.2541 0.1568
0.1628 0.1628 0.1955 0.2071 0.2206 0.2206 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648361.70201870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.22891223
PAW double counting = 205072.99725523 -203504.12018125
entropy T*S EENTRO = 0.00590658
eigenvalues EBANDS = -27091.93517555
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.45797994 eV
energy without entropy = -1064.46388651 energy(sigma->0) = -1064.45994880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2044: real time 0.2044
SETDIJ: cpu time 0.0760: real time 0.0760
EDDAV: cpu time 116.0248: real time 116.0997
DOS: cpu time 0.0083: real time 0.0083
CHARGE: cpu time 0.7326: real time 0.7449
MIXING: cpu time 0.0720: real time 0.0720
--------------------------------------------
LOOP: cpu time 117.1185: real time 117.2057
eigenvalue-minimisations : 8952
total energy-change (2. order) : 0.7513883E-01 (-0.6036804E-02)
number of electron 1526.0004696 magnetization
augmentation part 273.1298189 magnetization
Broyden mixing:
rms(total) = 0.13881E+00 rms(broyden)= 0.13878E+00
rms(prec ) = 0.21981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
3.5128 3.5128 2.2007 1.8060 1.8060 1.5978 1.5978 1.1402 1.1402 0.9931
0.9931 0.7828 0.7828 0.6268 0.6268 0.5685 0.5685 0.5178 0.5178 0.4075
0.4075 0.0876 0.3986 0.3986 0.2987 0.2987 0.3113 0.3113 0.1568 0.1628
0.1628 0.2538 0.2538 0.1955 0.2071 0.2235 0.2235 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648378.44342471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.12122867
PAW double counting = 204929.63586543 -203360.93147952
entropy T*S EENTRO = -0.03485816
eigenvalues EBANDS = -27074.79749435
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.38284111 eV
energy without entropy = -1064.34798294 energy(sigma->0) = -1064.37122172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.2526: real time 0.2526
SETDIJ: cpu time 0.1158: real time 0.1158
EDDAV: cpu time 110.4906: real time 110.5531
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5851: real time 0.5911
MIXING: cpu time 0.0444: real time 0.0444
--------------------------------------------
LOOP: cpu time 111.4920: real time 111.5605
eigenvalue-minimisations : 9368
total energy-change (2. order) : 0.1031745E-01 (-0.1022142E-01)
number of electron 1526.0004696 magnetization
augmentation part 272.8917651 magnetization
Broyden mixing:
rms(total) = 0.13772E+00 rms(broyden)= 0.13766E+00
rms(prec ) = 0.16147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
3.6109 3.6109 2.2684 1.7807 1.7807 1.7345 1.7345 1.1405 1.1405 0.9797
0.9797 0.8341 0.8341 0.6687 0.6687 0.6102 0.6102 0.5567 0.5567 0.4081
0.4081 0.0876 0.4021 0.4021 0.2994 0.2994 0.3090 0.3090 0.3074 0.2541
0.2541 0.1568 0.1628 0.1628 0.1955 0.2071 0.2216 0.2216 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648387.23427367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.16127895
PAW double counting = 205034.79085175 -203465.73217005
entropy T*S EENTRO = -0.07695292
eigenvalues EBANDS = -27066.34857924
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.37252365 eV
energy without entropy = -1064.29557073 energy(sigma->0) = -1064.34687268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1693: real time 0.1693
SETDIJ: cpu time 0.0596: real time 0.0596
EDDAV: cpu time 107.4574: real time 107.5132
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.5524: real time 0.5603
MIXING: cpu time 0.0459: real time 0.0459
--------------------------------------------
LOOP: cpu time 108.2893: real time 108.3529
eigenvalue-minimisations : 9224
total energy-change (2. order) :-0.5752586E-01 (-0.3383391E-01)
number of electron 1526.0004696 magnetization
augmentation part 273.2348478 magnetization
Broyden mixing:
rms(total) = 0.17613E+00 rms(broyden)= 0.17604E+00
rms(prec ) = 0.29511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
3.5669 3.5669 2.3573 1.9121 1.9121 1.6954 1.6954 1.1403 1.1403 1.0384
1.0384 0.9431 0.9431 0.7126 0.7126 0.6346 0.6346 0.5905 0.5905 0.4080
0.4080 0.4180 0.4180 0.0876 0.3684 0.3009 0.3009 0.2986 0.2986 0.1568
0.1628 0.1628 0.2639 0.2496 0.2496 0.1955 0.2070 0.2238 0.2199 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648371.39112237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.15790817
PAW double counting = 204970.70604367 -203401.90971589
entropy T*S EENTRO = -0.00794927
eigenvalues EBANDS = -27082.05253535
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.43004951 eV
energy without entropy = -1064.42210024 energy(sigma->0) = -1064.42739976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.3472: real time 0.3471
SETDIJ: cpu time 0.0641: real time 0.0641
EDDAV: cpu time 107.5161: real time 107.5694
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.5611: real time 0.5685
MIXING: cpu time 0.0475: real time 0.0475
--------------------------------------------
LOOP: cpu time 108.5421: real time 108.6027
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4765818E-02 (-0.9227953E-03)
number of electron 1526.0004698 magnetization
augmentation part 273.2393019 magnetization
Broyden mixing:
rms(total) = 0.15740E+00 rms(broyden)= 0.15739E+00
rms(prec ) = 0.26661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8179
3.8324 3.8324 2.3470 1.9885 1.9885 1.6843 1.6843 1.1402 1.1402 1.1094
1.1094 0.9571 0.9571 0.7338 0.7338 0.6293 0.6293 0.5800 0.5800 0.4078
0.4078 0.4355 0.0876 0.4106 0.3728 0.3057 0.3057 0.3116 0.2949 0.2949
0.1568 0.1628 0.1628 0.2562 0.2562 0.2509 0.1955 0.2071 0.2210 0.2210
0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648381.24923663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.09361591
PAW double counting = 204822.81082933 -203254.49525275
entropy T*S EENTRO = -0.01016960
eigenvalues EBANDS = -27071.64239149
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.42528369 eV
energy without entropy = -1064.41511410 energy(sigma->0) = -1064.42189383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1662: real time 0.1661
SETDIJ: cpu time 0.2027: real time 0.2027
EDDAV: cpu time 109.8163: real time 109.8803
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.6558: real time 0.6647
MIXING: cpu time 0.0628: real time 0.0628
--------------------------------------------
LOOP: cpu time 110.9107: real time 110.9835
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.5694154E-01 (-0.5381391E-02)
number of electron 1526.0004698 magnetization
augmentation part 273.0791754 magnetization
Broyden mixing:
rms(total) = 0.84570E-01 rms(broyden)= 0.84524E-01
rms(prec ) = 0.13118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
4.0966 4.0966 2.2673 2.0613 2.0613 1.6826 1.6826 1.1401 1.1401 1.1592
1.1592 0.9946 0.9946 0.7808 0.7808 0.6341 0.6341 0.5917 0.5917 0.4546
0.4546 0.4077 0.4077 0.0876 0.3604 0.3604 0.3261 0.3261 0.2985 0.2985
0.3021 0.1568 0.1628 0.1628 0.2538 0.2538 0.1955 0.2071 0.2325 0.2215
0.2215 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648393.91310169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.09700096
PAW double counting = 204846.90895494 -203278.53210800
entropy T*S EENTRO = -0.04937709
eigenvalues EBANDS = -27058.94703281
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36834216 eV
energy without entropy = -1064.31896507 energy(sigma->0) = -1064.35188313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.2308: real time 0.2307
SETDIJ: cpu time 0.0965: real time 0.0965
EDDAV: cpu time 104.0309: real time 104.1240
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.6937: real time 0.7006
MIXING: cpu time 0.0554: real time 0.0554
--------------------------------------------
LOOP: cpu time 105.1109: real time 105.2107
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.3875267E-02 (-0.2317905E-03)
number of electron 1526.0004698 magnetization
augmentation part 273.0976538 magnetization
Broyden mixing:
rms(total) = 0.88036E-01 rms(broyden)= 0.88035E-01
rms(prec ) = 0.13987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
4.1131 4.1131 2.1701 2.0646 2.0646 1.6977 1.6977 1.1401 1.1401 1.2791
1.2791 1.0123 1.0123 0.8312 0.8312 0.6434 0.6434 0.6197 0.6197 0.4945
0.4945 0.4078 0.4078 0.0876 0.3757 0.3757 0.3636 0.3145 0.3145 0.2988
0.2988 0.1568 0.1628 0.1628 0.2757 0.2535 0.2535 0.1955 0.2071 0.2267
0.2213 0.2213 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648396.08040015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.09704768
PAW double counting = 204825.22859971 -203256.95718541
entropy T*S EENTRO = -0.04589796
eigenvalues EBANDS = -27056.68170283
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.37221742 eV
energy without entropy = -1064.32631946 energy(sigma->0) = -1064.35691810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.2299: real time 0.2299
SETDIJ: cpu time 0.0542: real time 0.0542
EDDAV: cpu time 88.5382: real time 88.5980
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5379: real time 0.5506
MIXING: cpu time 0.0639: real time 0.0639
--------------------------------------------
LOOP: cpu time 89.4279: real time 89.5004
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.9201745E-02 (-0.9654986E-03)
number of electron 1526.0004699 magnetization
augmentation part 273.0396032 magnetization
Broyden mixing:
rms(total) = 0.50603E-01 rms(broyden)= 0.50582E-01
rms(prec ) = 0.73479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
4.1093 4.1093 2.1305 2.0250 2.0250 1.7030 1.7030 1.4338 1.4338 1.1401
1.1401 1.0228 1.0228 0.8687 0.8687 0.6533 0.6533 0.6202 0.6202 0.5549
0.5549 0.4078 0.4078 0.0876 0.4107 0.3937 0.3937 0.3008 0.3008 0.2964
0.2964 0.2950 0.2950 0.1568 0.1628 0.1628 0.2536 0.2536 0.1955 0.2071
0.2212 0.2212 0.2258 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648405.17835820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.05267052
PAW double counting = 204738.07994151 -203170.05948953
entropy T*S EENTRO = -0.05878128
eigenvalues EBANDS = -27047.26632022
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36301568 eV
energy without entropy = -1064.30423440 energy(sigma->0) = -1064.34342192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1598: real time 0.1597
SETDIJ: cpu time 0.0564: real time 0.0564
EDDAV: cpu time 86.7059: real time 86.7816
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4943: real time 0.5050
MIXING: cpu time 0.0606: real time 0.0606
--------------------------------------------
LOOP: cpu time 87.4803: real time 87.5667
eigenvalue-minimisations : 9312
total energy-change (2. order) : 0.2990317E-02 (-0.1297814E-02)
number of electron 1526.0004699 magnetization
augmentation part 272.9616246 magnetization
Broyden mixing:
rms(total) = 0.23604E-01 rms(broyden)= 0.23533E-01
rms(prec ) = 0.26955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7852
2.7073 2.7073 2.2175 2.2175 2.2068 1.7948 1.7948 1.0333 1.0333 1.1693
1.1693 0.8955 0.8955 0.6463 0.6463 0.6557 0.6557 0.6611 0.5436 0.5436
0.0374 0.4272 0.4272 0.1565 0.1565 0.3537 0.3537 0.3480 0.3480 0.1615
0.3092 0.2882 0.2882 0.2050 0.2050 0.2318 0.2318 0.2332 0.2239 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648410.60688859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.02463649
PAW double counting = 204709.41095472 -203141.45963667
entropy T*S EENTRO = -0.07238238
eigenvalues EBANDS = -27041.72403045
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36002536 eV
energy without entropy = -1064.28764298 energy(sigma->0) = -1064.33589790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1851: real time 0.1850
SETDIJ: cpu time 0.0592: real time 0.0592
EDDAV: cpu time 85.1542: real time 85.2096
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.4940: real time 0.5024
MIXING: cpu time 0.0526: real time 0.0525
--------------------------------------------
LOOP: cpu time 85.9507: real time 86.0143
eigenvalue-minimisations : 9192
total energy-change (2. order) :-0.2501498E-02 (-0.8754644E-03)
number of electron 1526.0004699 magnetization
augmentation part 273.0224925 magnetization
Broyden mixing:
rms(total) = 0.35610E-01 rms(broyden)= 0.35597E-01
rms(prec ) = 0.49666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7867
2.7323 2.7323 2.2516 2.2516 2.2643 1.8151 1.8151 0.9861 0.9861 1.1892
1.1892 0.9126 0.9126 0.6909 0.6909 0.6827 0.6827 0.6953 0.5872 0.5872
0.0367 0.4385 0.4385 0.1547 0.1547 0.3648 0.3648 0.3582 0.3582 0.1619
0.3287 0.3164 0.2935 0.2743 0.2047 0.2047 0.2318 0.2318 0.2327 0.2254
0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648410.40264842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.01022298
PAW double counting = 204652.80620832 -203084.98154632
entropy T*S EENTRO = -0.06309981
eigenvalues EBANDS = -27041.79898514
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36252686 eV
energy without entropy = -1064.29942705 energy(sigma->0) = -1064.34149359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1553: real time 0.1553
SETDIJ: cpu time 0.0614: real time 0.0613
EDDAV: cpu time 85.3972: real time 85.4416
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5235: real time 0.5341
MIXING: cpu time 0.0558: real time 0.0558
--------------------------------------------
LOOP: cpu time 86.1975: real time 86.2524
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.1888092E-02 (-0.2458295E-03)
number of electron 1526.0004699 magnetization
augmentation part 272.9983474 magnetization
Broyden mixing:
rms(total) = 0.21032E-01 rms(broyden)= 0.21023E-01
rms(prec ) = 0.27667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
2.7318 2.7318 2.3874 2.3874 2.4671 1.8318 1.8318 0.9891 0.9891 1.1889
1.1889 1.0552 1.0552 0.7211 0.7211 0.6585 0.6585 0.6641 0.6641 0.5558
0.5558 0.0355 0.4314 0.4314 0.1447 0.1447 0.3902 0.3547 0.3547 0.1612
0.3137 0.3137 0.3154 0.2935 0.2602 0.2327 0.2327 0.2041 0.2041 0.2239
0.2253 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648410.04646233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.00120571
PAW double counting = 204654.98326427 -203087.12505228
entropy T*S EENTRO = -0.06814322
eigenvalues EBANDS = -27042.17277244
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36063877 eV
energy without entropy = -1064.29249554 energy(sigma->0) = -1064.33792436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1816: real time 0.1815
SETDIJ: cpu time 0.0546: real time 0.0546
EDDAV: cpu time 79.6603: real time 79.7140
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4945: real time 0.4999
MIXING: cpu time 0.0564: real time 0.0564
--------------------------------------------
LOOP: cpu time 80.4506: real time 80.5095
eigenvalue-minimisations : 8520
total energy-change (2. order) :-0.8956942E-03 (-0.1036310E-02)
number of electron 1526.0004699 magnetization
augmentation part 272.9256859 magnetization
Broyden mixing:
rms(total) = 0.28783E-01 rms(broyden)= 0.28741E-01
rms(prec ) = 0.47774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8002
2.7626 2.7626 2.4011 2.4011 2.5392 1.8177 1.8177 0.9783 0.9783 1.1464
1.1464 1.1951 1.1951 0.8563 0.8563 0.6840 0.6840 0.5642 0.5642 0.5874
0.5874 0.0342 0.4333 0.4333 0.1465 0.1465 0.4028 0.3540 0.3540 0.3592
0.1611 0.3222 0.3110 0.3110 0.2937 0.2598 0.2038 0.2038 0.2338 0.2338
0.2239 0.2301 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648412.63941563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7147.99610187
PAW double counting = 204661.03091539 -203093.12042202
entropy T*S EENTRO = -0.07833404
eigenvalues EBANDS = -27039.61770155
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36153446 eV
energy without entropy = -1064.28320043 energy(sigma->0) = -1064.33542312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1612: real time 0.1612
SETDIJ: cpu time 0.0574: real time 0.0574
EDDAV: cpu time 75.4653: real time 75.5162
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5106: real time 0.5168
MIXING: cpu time 0.0551: real time 0.0551
--------------------------------------------
LOOP: cpu time 76.2534: real time 76.3105
eigenvalue-minimisations : 7848
total energy-change (2. order) : 0.1024063E-02 (-0.1275687E-03)
number of electron 1526.0004699 magnetization
augmentation part 272.9497397 magnetization
Broyden mixing:
rms(total) = 0.15931E-01 rms(broyden)= 0.15929E-01
rms(prec ) = 0.26060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
2.8576 2.8576 2.3552 2.3552 2.4516 1.8053 1.8053 0.9798 0.9798 1.4761
1.1884 1.1884 1.1170 0.9010 0.9010 0.6827 0.6827 0.5909 0.5909 0.5721
0.5721 0.0371 0.4605 0.4369 0.4369 0.1400 0.1400 0.3778 0.3570 0.3570
0.1611 0.3255 0.3255 0.3142 0.2915 0.2758 0.2030 0.2030 0.2499 0.2360
0.2360 0.2239 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648411.22740824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7147.99489172
PAW double counting = 204659.14753421 -203091.22992422
entropy T*S EENTRO = -0.07543133
eigenvalues EBANDS = -27041.03749406
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36051040 eV
energy without entropy = -1064.28507907 energy(sigma->0) = -1064.33536662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1623: real time 0.1623
SETDIJ: cpu time 0.0599: real time 0.0599
EDDAV: cpu time 72.9898: real time 73.0521
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5221: real time 0.5304
MIXING: cpu time 0.0526: real time 0.0526
--------------------------------------------
LOOP: cpu time 73.7903: real time 73.8609
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.3560189E-03 (-0.1334288E-03)
number of electron 1526.0004699 magnetization
augmentation part 272.9755295 magnetization
Broyden mixing:
rms(total) = 0.69859E-02 rms(broyden)= 0.69634E-02
rms(prec ) = 0.80220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7916
2.8408 2.6507 2.1756 2.1756 1.9481 1.9481 2.1244 1.8053 0.9346 0.9346
1.0290 1.0290 0.8233 0.8233 0.6426 0.6426 0.5310 0.5310 0.5109 0.5109
0.0520 0.4284 0.4284 0.0931 0.3560 0.3560 0.3130 0.3130 0.1615 0.1615
0.2963 0.2698 0.2698 0.2254 0.2254 0.2080 0.2080 0.2353 0.2276 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648409.97313458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7147.99825696
PAW double counting = 204658.03258188 -203090.11165536
entropy T*S EENTRO = -0.07194885
eigenvalues EBANDS = -27042.30157595
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36015438 eV
energy without entropy = -1064.28820553 energy(sigma->0) = -1064.33617143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1580: real time 0.1579
SETDIJ: cpu time 0.0597: real time 0.0597
EDDAV: cpu time 74.2658: real time 74.3097
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5093: real time 0.5166
MIXING: cpu time 0.0475: real time 0.0474
--------------------------------------------
LOOP: cpu time 75.0438: real time 75.0949
eigenvalue-minimisations : 7696
total energy-change (2. order) :-0.7503448E-04 (-0.3030882E-04)
number of electron 1526.0004699 magnetization
augmentation part 272.9853591 magnetization
Broyden mixing:
rms(total) = 0.77533E-02 rms(broyden)= 0.77467E-02
rms(prec ) = 0.10670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7882
2.8396 2.6544 2.1888 2.1888 1.9464 1.9464 2.1181 1.8668 0.9411 0.9411
1.0339 1.0339 0.8051 0.8051 0.6975 0.6975 0.5923 0.5923 0.5338 0.5338
0.0527 0.0718 0.4284 0.4284 0.3694 0.3694 0.1615 0.1615 0.3138 0.3138
0.3217 0.2906 0.2642 0.2642 0.2252 0.2252 0.2082 0.2129 0.2276 0.2243
0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648409.04376788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.00495797
PAW double counting = 204662.72603962 -203094.77404660
entropy T*S EENTRO = -0.07049002
eigenvalues EBANDS = -27043.27024403
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36022941 eV
energy without entropy = -1064.28973939 energy(sigma->0) = -1064.33673274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1519: real time 0.1519
SETDIJ: cpu time 0.0551: real time 0.0550
EDDAV: cpu time 67.5257: real time 67.5802
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.4861: real time 0.4931
MIXING: cpu time 0.0470: real time 0.0470
--------------------------------------------
LOOP: cpu time 68.2701: real time 68.3316
eigenvalue-minimisations : 6712
total energy-change (2. order) : 0.2991734E-04 (-0.6416060E-04)
number of electron 1526.0004699 magnetization
augmentation part 272.9669670 magnetization
Broyden mixing:
rms(total) = 0.56136E-02 rms(broyden)= 0.56057E-02
rms(prec ) = 0.84006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
2.8203 2.6547 2.1564 2.1564 1.9822 1.9822 2.1291 2.0330 0.9525 0.9525
1.0433 1.0433 0.8712 0.8712 0.8637 0.8637 0.6706 0.6706 0.5200 0.5200
0.0739 0.0739 0.4265 0.4265 0.4379 0.3589 0.3589 0.3138 0.3138 0.3207
0.1618 0.1618 0.2853 0.2720 0.2491 0.2263 0.2263 0.2066 0.2097 0.2294
0.2245 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648409.56576753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.00557579
PAW double counting = 204664.98708412 -203097.01301153
entropy T*S EENTRO = -0.07309528
eigenvalues EBANDS = -27042.76830659
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36019950 eV
energy without entropy = -1064.28710421 energy(sigma->0) = -1064.33583440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1641: real time 0.1641
SETDIJ: cpu time 0.0568: real time 0.0568
EDDAV: cpu time 57.9565: real time 58.0079
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5073: real time 0.5158
MIXING: cpu time 0.0498: real time 0.0498
--------------------------------------------
LOOP: cpu time 58.7381: real time 58.7979
eigenvalue-minimisations : 5392
total energy-change (2. order) : 0.1305091E-04 (-0.4396056E-05)
number of electron 1526.0004699 magnetization
augmentation part 272.9702984 magnetization
Broyden mixing:
rms(total) = 0.32328E-02 rms(broyden)= 0.32325E-02
rms(prec ) = 0.48300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
2.8421 2.6490 2.2906 2.2906 2.3450 1.9270 1.9270 2.0750 0.9724 0.9724
1.2040 0.9842 0.9842 0.9261 0.8773 0.8773 0.6731 0.6731 0.5156 0.5156
0.5245 0.0715 0.0715 0.4503 0.4285 0.4285 0.3586 0.3586 0.1599 0.1599
0.3072 0.3072 0.3205 0.2889 0.2706 0.2555 0.2257 0.2257 0.2059 0.2119
0.2293 0.2244 0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648409.32417897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.00835168
PAW double counting = 204665.90991816 -203097.92718356
entropy T*S EENTRO = -0.07257708
eigenvalues EBANDS = -27043.02183820
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36018645 eV
energy without entropy = -1064.28760936 energy(sigma->0) = -1064.33599408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1551: real time 0.1550
SETDIJ: cpu time 0.0539: real time 0.0539
EDDAV: cpu time 54.8326: real time 54.8840
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5101: real time 0.5148
MIXING: cpu time 0.0453: real time 0.0453
--------------------------------------------
LOOP: cpu time 55.6005: real time 55.6566
eigenvalue-minimisations : 4944
total energy-change (2. order) :-0.1861490E-04 (-0.1453993E-05)
number of electron 1526.0004699 magnetization
augmentation part 272.9684559 magnetization
Broyden mixing:
rms(total) = 0.35570E-02 rms(broyden)= 0.35567E-02
rms(prec ) = 0.57583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
2.8138 2.6522 2.2911 2.2911 2.2981 1.9123 1.9123 2.0800 0.9934 0.9934
1.2178 1.2178 0.9851 0.9851 0.8485 0.8485 0.6790 0.6790 0.5250 0.5250
0.5372 0.5372 0.0729 0.0729 0.4321 0.4321 0.3948 0.3777 0.3520 0.1601
0.1626 0.3210 0.3011 0.3011 0.2918 0.2705 0.2558 0.2238 0.2238 0.2053
0.2122 0.2273 0.2252 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648409.36881475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.00965008
PAW double counting = 204665.63079572 -203097.64450529
entropy T*S EENTRO = -0.07279102
eigenvalues EBANDS = -27042.98186133
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36020506 eV
energy without entropy = -1064.28741404 energy(sigma->0) = -1064.33594139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1761: real time 0.1761
SETDIJ: cpu time 0.0662: real time 0.0662
EDDAV: cpu time 58.7626: real time 58.8366
DOS: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 59.0089: real time 59.0829
eigenvalue-minimisations : 5520
total energy-change (2. order) :-0.1979108E-03 (-0.3454691E-04)
number of electron 1526.0004699 magnetization
augmentation part 272.9684559 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 454085.59531099
-Hartree energ DENC = -648409.91735424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7148.00918718
PAW double counting = 204665.90707082 -203097.91550161
entropy T*S EENTRO = -0.07468617
eigenvalues EBANDS = -27042.43644047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1064.36040297 eV
energy without entropy = -1064.28571680 energy(sigma->0) = -1064.33550758
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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11 -74.4401 12 -74.5444 13 -74.3302 14 -74.3518 15 -74.5851
16 -74.6057 17 -74.6174 18 -74.5953 19 -74.3198 20 -74.4880
21 -74.5911 22 -74.3492 23 -74.4548 24 -74.5433 25 -74.3204
26 -74.2529 27 -74.5840 28 -74.6255 29 -74.6252 30 -74.5797
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36 -74.5432 37 -74.3212 38 -74.5137 39 -74.5842 40 -74.5989
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51 -74.5864 52 -74.5927 53 -74.6281 54 -74.5698 55 -74.8515
56 -74.4869 57 -74.5872 58 -74.2617 59 -74.4460 60 -74.5514
61 -74.3276 62 -74.2877 63 -74.5780 64 -74.6030 65 -74.6253
66 -74.5944 67 -74.4542 68 -74.4882 69 -74.5985 70 -74.3617
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101 -74.6277 102 -74.5803 103 -74.7897 104 -74.4906 105 -74.5877
106 -74.3487 107 -74.4440 108 -74.5442 109-100.5678
E-fermi : 7.1711 XC(G=0): -9.8628 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.5179: real time 0.5254
FORLOC: cpu time 0.1630: real time 0.1630
FORNL : cpu time 9.0880: real time 9.0869
STRESS: cpu time 30.1683: real time 30.1689
FORCOR: cpu time 0.3389: real time 0.3387
FORHAR: cpu time 0.1988: real time 0.1988
MIXING: cpu time 0.0401: real time 0.0401
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--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.238E+01 0.183E+01 0.424E+01 0.528E-11 -.166E-11 -.118E-10 0.231E+01 -.173E+01 -.314E+01 0.300E-01 -.250E-01 -.136E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77586 0.79015 5.77318 -0.015883 0.014563 1.000924
2.50795 2.23778 22.91030 -3.464225 1.985931 1.123890
0.77586 0.79015 15.16994 0.076610 -0.080822 0.063427
2.34197 2.35626 13.60383 0.001956 -0.030585 -0.109129
0.77586 0.79015 12.03772 -0.002813 -0.001505 0.071921
2.34197 2.35626 16.73605 0.005513 0.064648 -0.056052
0.29288 1.26451 21.39182 3.799456 -3.686566 3.274306
2.34197 2.35626 7.33938 0.003666 -0.012947 -1.427021
0.77586 0.79015 8.90551 0.006909 -0.012980 0.008104
2.34197 2.35626 19.86826 -0.289751 0.696088 0.720497
0.77586 0.79015 18.30216 0.320687 -0.320898 0.608230
2.34197 2.35626 10.47161 -0.009382 -0.003602 -0.117862
0.77586 3.92237 5.77318 -0.013895 0.007864 0.996719
2.30244 5.23941 22.92933 -0.049480 -1.522207 -0.815986
0.77586 3.92237 15.16994 -0.053848 0.001513 0.217390
2.34197 5.48848 13.60383 -0.000305 0.037531 -0.167568
0.77586 3.92237 12.03772 0.017643 0.003830 0.145029
2.34197 5.48848 16.73605 0.018969 -0.035002 -0.090230
0.15408 3.83376 22.00215 5.765462 -8.656855 -4.253714
2.34197 5.48848 7.33938 0.002156 0.024166 -1.401819
0.77586 3.92237 8.90551 0.004530 0.001291 0.005934
2.34197 5.48848 19.86826 -2.065777 -0.831890 0.224498
0.77586 3.92237 18.30216 0.296151 0.159168 0.312374
2.34197 5.48848 10.47161 0.001223 0.001076 -0.105758
0.77586 7.05459 5.77318 -0.009612 -0.038443 1.006832
4.14909 6.99085 22.89743 -7.102933 7.708684 15.231936
0.77586 7.05459 15.16994 0.059828 -0.036470 0.246390
2.34197 8.62070 13.60383 -0.027894 0.026513 -0.012381
0.77586 7.05459 12.03772 -0.002899 0.028862 0.156326
2.34197 8.62070 16.73605 -0.071500 0.088304 0.023932
9.20888 6.64538 21.73604 12.811960 19.664849 -17.917212
2.34197 8.62070 7.33938 -0.006652 0.007589 -1.385026
0.77586 7.05459 8.90551 0.014645 0.023098 -0.010106
2.34197 8.62070 19.86826 -0.017357 0.071174 0.145240
0.77586 7.05459 18.30216 0.168094 0.327167 0.756015
2.34197 8.62070 10.47161 -0.008271 0.005275 -0.091372
3.90808 0.79015 5.77318 0.038551 0.004775 1.003650
5.54724 2.26971 22.88572 9.264960 10.330299 25.993473
3.90808 0.79015 15.16994 0.040466 -0.061402 0.246194
5.47419 2.35626 13.60383 -0.018638 0.017589 -0.149549
3.90808 0.79015 12.03772 -0.022072 0.007556 0.157073
5.47419 2.35626 16.73605 0.008227 0.036509 0.011155
4.33007 1.74498 21.74424 -21.071807 -12.988102 -18.254210
5.47419 2.35626 7.33938 -0.015036 -0.017448 -1.450928
3.90808 0.79015 8.90551 -0.017116 -0.019082 -0.003134
5.47419 2.35626 19.86826 2.419097 1.486656 -3.737575
3.90808 0.79015 18.30216 -0.333233 -0.197403 0.772268
5.47419 2.35626 10.47161 0.016255 0.007604 -0.114072
3.90808 3.92237 5.77318 0.001701 0.006444 0.965345
4.34079 6.51936 21.02246 -31.683674 29.097543 -17.116788
3.90808 3.92237 15.16994 -0.038016 -0.073292 0.135287
5.47419 5.48848 13.60383 -0.044022 0.043593 -0.119620
3.90808 3.92237 12.03772 0.042420 -0.012719 0.131277
5.47419 5.48848 16.73605 0.005073 0.006146 0.017839
4.94939 4.82119 21.67386 -32.891747 -55.048693 18.400506
5.47419 5.48848 7.33938 -0.011588 0.021205 -1.409033
3.90808 3.92237 8.90551 0.004293 0.012806 -0.016896
5.47419 5.48848 19.86826 10.542891 -8.867177 -39.922717
3.90808 3.92237 18.30216 -0.501601 -0.300933 0.035777
5.47419 5.48848 10.47161 0.001906 -0.002800 -0.099200
3.90808 7.05459 5.77318 0.028317 -0.022745 0.957750
5.73142 8.67906 22.92713 2.791828 1.423646 -0.839486
3.90808 7.05459 15.16994 -0.031061 0.030359 0.150165
5.47419 8.62070 13.60383 -0.033156 0.003606 -0.166679
3.90808 7.05459 12.03772 0.030510 -0.041928 0.136450
5.47419 8.62070 16.73605 0.041963 -0.023955 -0.086644
4.43530 6.46796 24.85485 0.770129 -1.517896 4.368088
5.47419 8.62070 7.33938 -0.020890 0.003235 -1.413130
3.90808 7.05459 8.90551 0.001724 -0.010687 -0.070137
5.47419 8.62070 19.86826 0.605485 1.592724 0.542861
3.90808 7.05459 18.30216 -0.657628 0.678312 -0.877342
5.47419 8.62070 10.47161 0.010102 0.004250 -0.101800
7.04030 0.79015 5.77318 -0.004559 0.007192 0.998110
8.47854 2.48774 24.13419 -0.215976 0.249167 -3.425398
7.04030 0.79015 15.16994 -0.027185 0.035914 0.217482
8.60641 2.35626 13.60383 0.004772 -0.005639 -0.022938
7.04030 0.79015 12.03772 -0.003823 -0.012270 0.142582
8.60641 2.35626 16.73605 0.070809 -0.044317 0.058378
7.12427 1.39392 22.00256 9.011943 -5.778011 -4.464765
8.60641 2.35626 7.33938 0.027261 -0.026538 -1.410166
7.04030 0.79015 8.90551 -0.000988 -0.005251 0.006197
8.60641 2.35626 19.86826 -2.332939 2.330733 -2.822263
7.04030 0.79015 18.30216 -0.191265 -0.335670 0.323855
8.60641 2.35626 10.47161 -0.022876 0.020689 -0.135247
7.04030 3.92237 5.77318 0.000252 -0.003360 0.955584
8.68040 5.42422 22.88910 -9.152219 -8.534143 25.178171
7.04030 3.92237 15.16994 0.022838 -0.021645 0.174991
8.60641 5.48848 13.60383 -0.018464 0.022747 -0.146758
7.04030 3.92237 12.03772 0.010599 -0.014905 0.163198
8.60641 5.48848 16.73605 -0.043067 0.001152 -0.001075
6.86155 4.12484 22.73881 4.863048 -5.669323 5.242924
8.60641 5.48848 7.33938 0.021024 0.018218 -1.456226
7.04030 3.92237 8.90551 0.005455 -0.003408 0.011362
8.60641 5.48848 19.86826 -1.423191 -2.466877 -3.789701
7.04030 3.92237 18.30216 0.023519 -0.011338 -0.267536
8.60641 5.48848 10.47161 -0.005862 -0.020334 -0.115545
7.04030 7.05459 5.77318 -0.015643 -0.012142 0.967070
8.68913 8.42503 22.87110 -1.975167 3.986487 1.640842
7.04030 7.05459 15.16994 0.089177 0.033460 0.165706
8.60641 8.62070 13.60383 0.014358 -0.001928 -0.120650
7.04030 7.05459 12.03772 -0.001349 -0.036911 0.139266
8.60641 8.62070 16.73605 -0.067761 0.012033 -0.080930
6.13019 5.99780 21.69440 52.556849 34.100372 17.230645
8.60641 8.62070 7.33938 0.013371 0.003680 -1.423207
7.04030 7.05459 8.90551 -0.010756 -0.011006 -0.013812
8.60641 8.62070 19.86826 -0.748078 0.299387 0.640595
7.04030 7.05459 18.30216 0.227932 0.482281 0.103317
8.60641 8.62070 10.47161 0.016029 0.003694 -0.121251
4.95920 6.02901 28.61222 -0.155659 0.120804 -0.997703
-----------------------------------------------------------------------------------
total drift: -0.041527 0.073140 -0.266649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1064.3604029708 eV
energy without entropy= -1064.2857168018 energy(sigma->0) = -1064.33550758
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2024: real time 0.2023
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7947.2604: real time 7952.1085
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 2.143 5.871 3.406 11.420
2 2.132 5.848 3.545 11.525
3 2.174 5.996 3.356 11.526
4 2.174 5.996 3.356 11.526
5 2.174 5.998 3.349 11.521
6 2.173 5.997 3.351 11.521
7 2.183 5.945 3.556 11.683
8 2.173 5.987 3.348 11.508
9 2.172 5.994 3.357 11.522
10 2.150 5.943 3.349 11.443
11 2.171 5.992 3.367 11.530
12 2.173 5.996 3.362 11.530
13 2.143 5.871 3.404 11.418
14 2.129 5.874 3.387 11.389
15 2.173 5.997 3.357 11.527
16 2.174 5.996 3.357 11.527
17 2.174 5.997 3.352 11.523
18 2.174 5.994 3.353 11.521
19 2.179 5.969 3.671 11.820
20 2.173 5.987 3.348 11.509
21 2.172 5.993 3.358 11.523
22 2.149 5.943 3.380 11.473
23 2.173 5.983 3.371 11.527
24 2.172 5.996 3.362 11.531
25 2.142 5.871 3.406 11.420
26 2.219 5.998 4.207 12.424
27 2.173 5.997 3.358 11.528
28 2.174 5.998 3.351 11.523
29 2.174 5.997 3.351 11.522
30 2.172 5.993 3.361 11.525
31 2.199 6.031 4.299 12.530
32 2.173 5.987 3.347 11.508
33 2.172 5.994 3.357 11.523
34 2.133 5.906 3.343 11.382
35 2.173 5.987 3.364 11.525
36 2.172 5.997 3.361 11.530
37 2.142 5.871 3.406 11.419
38 2.197 6.029 4.474 12.700
39 2.173 5.996 3.359 11.528
40 2.174 5.996 3.358 11.527
41 2.174 5.997 3.351 11.522
42 2.173 5.993 3.355 11.521
43 2.200 6.034 4.293 12.527
44 2.173 5.987 3.348 11.509
45 2.172 5.994 3.357 11.523
46 2.166 5.955 3.503 11.623
47 2.173 5.987 3.363 11.524
48 2.173 5.996 3.360 11.529
49 2.143 5.872 3.404 11.418
50 2.282 6.165 4.686 13.133
51 2.173 5.996 3.357 11.527
52 2.174 5.996 3.359 11.529
53 2.174 5.997 3.350 11.521
54 2.176 5.998 3.351 11.525
55 2.243 6.170 4.845 13.257
56 2.173 5.987 3.348 11.508
57 2.172 5.994 3.358 11.523
58 2.236 6.084 4.311 12.631
59 2.172 5.985 3.372 11.529
60 2.173 5.996 3.361 11.529
61 2.142 5.872 3.403 11.417
62 2.138 5.874 3.484 11.496
63 2.174 5.996 3.359 11.528
64 2.174 5.996 3.357 11.527
65 2.174 5.997 3.351 11.522
66 2.174 5.994 3.354 11.522
67 2.117 5.825 3.668 11.609
68 2.173 5.987 3.348 11.508
69 2.172 5.994 3.356 11.522
70 2.145 5.939 3.363 11.447
71 2.174 5.999 3.384 11.558
72 2.173 5.996 3.362 11.531
73 2.143 5.872 3.405 11.419
74 2.113 5.818 3.456 11.387
75 2.173 5.997 3.356 11.527
76 2.174 5.995 3.359 11.529
77 2.174 5.997 3.351 11.523
78 2.173 5.996 3.357 11.527
79 2.178 5.970 3.686 11.834
80 2.173 5.987 3.348 11.509
81 2.172 5.993 3.358 11.523
82 2.181 5.972 3.574 11.727
83 2.173 5.983 3.370 11.526
84 2.173 5.996 3.361 11.530
85 2.143 5.872 3.404 11.418
86 2.200 6.025 4.457 12.682
87 2.174 5.995 3.360 11.528
88 2.174 5.996 3.358 11.527
89 2.174 5.997 3.351 11.522
90 2.173 5.993 3.354 11.521
91 2.196 5.960 3.892 12.047
92 2.173 5.987 3.348 11.509
93 2.172 5.994 3.358 11.523
94 2.166 5.955 3.501 11.622
95 2.169 5.978 3.388 11.535
96 2.173 5.996 3.361 11.530
97 2.143 5.872 3.403 11.418
98 2.135 5.853 3.579 11.566
99 2.173 5.996 3.358 11.527
100 2.174 5.996 3.356 11.526
101 2.174 5.997 3.350 11.522
102 2.173 5.997 3.352 11.522
103 2.241 6.165 4.805 13.211
104 2.173 5.987 3.348 11.508
105 2.172 5.994 3.358 11.523
106 2.151 5.944 3.354 11.450
107 2.172 5.985 3.371 11.529
108 2.173 5.996 3.362 11.530
109 1.193 0.634 9.852 11.679
--------------------------------------------------
tot 235.70 646.21 385.88 1267.79
total amount of memory used by VASP MPI-rank0 435991. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22838. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8077.786
User time (sec): 6921.660
System time (sec): 1156.126
Elapsed time (sec): 8099.813
Maximum memory used (kb): 902280.
Average memory used (kb): 0.
Minor page faults: 1340516
Major page faults: 0
Voluntary context switches: 103615