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 14:17:34
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 0.319 0.243 0.738- 10 1.52 14 2.54 55 2.60 46 2.83
3 0.083 0.084 0.527- 109 1.72 102 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- 109 2.47 41 2.71 53 2.71 5 2.71 17 2.71 39 2.71 3 2.71 51 2.71
15 2.71
5 0.083 0.084 0.418- 109 2.27 100 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 0.737 0.424 0.719- 86 1.44 38 1.44 58 2.25 46 2.33 95 2.40 94 2.40 82 2.48
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- 2 1.52 47 2.71 11 2.71 59 2.71 23 2.71
11 0.083 0.084 0.636- 50 2.45 106 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 0.272 0.484 0.774- 2 2.54 31 2.57 22 2.61
15 0.083 0.417 0.527- 109 2.64 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71
4 2.71
16 0.249 0.584 0.472- 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
109 3.03
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 0.524 0.313 0.866- 31 2.43
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- 14 2.61 59 2.71 23 2.71 71 2.71 35 2.71
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 0.486 0.802 0.897- 74 1.28 43 2.08 91 2.59 31 2.90
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 0.429 0.544 0.845- 19 2.43 14 2.57 43 2.59 74 2.65 26 2.90
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- 50 0.93 47 2.71 11 2.71 71 2.71 35 2.71
35 0.083 0.751 0.636- 50 2.59 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 0.797 0.385 0.763- 86 0.23 7 1.44 82 2.69 94 3.03
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 0.631 0.731 0.848- 26 2.08 79 2.33 31 2.59 74 2.70 62 2.79
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- 7 2.33 47 2.71 59 2.71 83 2.71 95 2.71 2 2.83 86 3.04
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 0.156 0.930 0.700- 34 0.93 106 2.28 11 2.45 35 2.59 98 2.68
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 0.260 0.098 0.812- 2 2.60 103 2.62
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- 7 2.25 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 0.691 0.909 0.773- 98 2.51 70 2.60 43 2.79
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 0.232 0.909 0.991- 91 1.16
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- 62 2.60 47 2.71 71 2.71 83 2.71 107 2.71
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
72 0.583 0.917 0.364- 45 2.71 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 0.366 0.802 0.876- 26 1.28 91 2.62 31 2.65 43 2.70
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
109 2.80
76 0.916 0.251 0.472- 109 1.06 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
109 3.16
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
109 2.96
79 0.851 0.632 0.866- 43 2.33
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 2.48 38 2.69 11 2.71 23 2.71 83 2.71 95 2.71 86 2.76
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 0.776 0.374 0.764- 38 0.23 7 1.44 82 2.76 46 3.04
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 0.308 0.877 0.961- 67 1.16 26 2.59 74 2.62
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- 7 2.40 98 2.54 23 2.71 95 2.71 35 2.71 107 2.71 38 3.03
95 0.749 0.417 0.636- 7 2.40 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 0.905 0.827 0.729- 106 1.40 62 2.51 94 2.54 50 2.68 103 3.04
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- 109 2.64 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 0.063 0.900 0.818- 55 2.62 98 3.04
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- 98 1.40 50 2.28 11 2.71 83 2.71 35 2.71 107 2.71
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 0.998 0.183 0.485- 76 1.06 3 1.72 5 2.27 4 2.47 100 2.64 15 2.64 75 2.80 78 2.96
17 3.03 77 3.16
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082567770 0.084088660 0.200504330
0.318861170 0.242732950 0.737673260
0.082567770 0.084088660 0.526856580
0.249234440 0.250755330 0.472465160
0.082567770 0.084088660 0.418073750
0.249234440 0.250755330 0.581247990
0.737395150 0.423852570 0.718814730
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
0.271627870 0.484482620 0.774342300
0.082567770 0.417422000 0.526856580
0.249234440 0.584088660 0.472465160
0.082567770 0.417422000 0.418073750
0.249234440 0.584088660 0.581247990
0.524041320 0.312983120 0.865538260
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
0.485597990 0.802290740 0.897070780
0.082567770 0.750755330 0.526856580
0.249234440 0.917422000 0.472465160
0.082567770 0.750755330 0.418073750
0.249234440 0.917422000 0.581247990
0.428955230 0.544404830 0.844889810
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
0.797338690 0.385150240 0.763027370
0.415901110 0.084088660 0.526856580
0.582567770 0.250755330 0.472465160
0.415901110 0.084088660 0.418073750
0.582567770 0.250755330 0.581247990
0.631148500 0.731083160 0.848073320
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
0.155996400 0.929598000 0.699891490
0.415901110 0.417422000 0.526856580
0.582567770 0.584088660 0.472465160
0.415901110 0.417422000 0.418073750
0.582567770 0.584088660 0.581247990
0.259586440 0.097704840 0.812119350
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
0.690718520 0.909489000 0.773218090
0.415901110 0.750755330 0.526856580
0.582567770 0.917422000 0.472465160
0.415901110 0.750755330 0.418073750
0.582567770 0.917422000 0.581247990
0.231946060 0.909173100 0.991273790
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
0.365668110 0.802476110 0.875774090
0.749234440 0.084088660 0.526856580
0.915901110 0.250755330 0.472465160
0.749234440 0.084088660 0.418073750
0.915901110 0.250755330 0.581247990
0.851378340 0.631602730 0.866123710
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
0.776039470 0.373700170 0.764299410
0.749234440 0.417422000 0.526856580
0.915901110 0.584088660 0.472465160
0.749234440 0.417422000 0.418073750
0.915901110 0.584088660 0.581247990
0.308279930 0.877102950 0.961385570
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
0.905144220 0.827490560 0.728622270
0.749234440 0.750755330 0.526856580
0.915901110 0.917422000 0.472465160
0.749234440 0.750755330 0.418073750
0.915901110 0.917422000 0.581247990
0.063102280 0.900446780 0.817509260
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
0.998439760 0.182835110 0.484602120
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
0.31886117 0.24273295 0.73767326
0.08256777 0.08408866 0.52685658
0.24923444 0.25075533 0.47246516
0.08256777 0.08408866 0.41807375
0.24923444 0.25075533 0.58124799
0.73739515 0.42385257 0.71881473
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
0.27162787 0.48448262 0.77434230
0.08256777 0.41742200 0.52685658
0.24923444 0.58408866 0.47246516
0.08256777 0.41742200 0.41807375
0.24923444 0.58408866 0.58124799
0.52404132 0.31298312 0.86553826
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
0.48559799 0.80229074 0.89707078
0.08256777 0.75075533 0.52685658
0.24923444 0.91742200 0.47246516
0.08256777 0.75075533 0.41807375
0.24923444 0.91742200 0.58124799
0.42895523 0.54440483 0.84488981
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
0.79733869 0.38515024 0.76302737
0.41590111 0.08408866 0.52685658
0.58256777 0.25075533 0.47246516
0.41590111 0.08408866 0.41807375
0.58256777 0.25075533 0.58124799
0.63114850 0.73108316 0.84807332
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
0.15599640 0.92959800 0.69989149
0.41590111 0.41742200 0.52685658
0.58256777 0.58408866 0.47246516
0.41590111 0.41742200 0.41807375
0.58256777 0.58408866 0.58124799
0.25958644 0.09770484 0.81211935
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
0.69071852 0.90948900 0.77321809
0.41590111 0.75075533 0.52685658
0.58256777 0.91742200 0.47246516
0.41590111 0.75075533 0.41807375
0.58256777 0.91742200 0.58124799
0.23194606 0.90917310 0.99127379
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
0.36566811 0.80247611 0.87577409
0.74923444 0.08408866 0.52685658
0.91590111 0.25075533 0.47246516
0.74923444 0.08408866 0.41807375
0.91590111 0.25075533 0.58124799
0.85137834 0.63160273 0.86612371
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
0.77603947 0.37370017 0.76429941
0.74923444 0.41742200 0.52685658
0.91590111 0.58408866 0.47246516
0.74923444 0.41742200 0.41807375
0.91590111 0.58408866 0.58124799
0.30827993 0.87710295 0.96138557
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
0.90514422 0.82749056 0.72862227
0.74923444 0.75075533 0.52685658
0.91590111 0.91742200 0.47246516
0.74923444 0.75075533 0.41807375
0.91590111 0.91742200 0.58124799
0.06310228 0.90044678 0.81750926
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
0.99843976 0.18283511 0.48460212
position of ions in cartesian coordinates (Angst):
0.77586126 0.79015255 5.77318132
2.99623000 2.28087900 21.24004748
0.77586126 0.79015255 15.16993956
2.34197129 2.35626258 13.60383109
0.77586126 0.79015255 12.03772291
2.34197129 2.35626258 16.73604775
6.92905151 3.98279849 20.69704817
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
2.55239474 4.55251846 22.29587015
0.77586126 3.92237261 15.16993956
2.34197129 5.48848255 13.60383109
0.77586126 3.92237261 12.03772291
2.34197129 5.48848255 16.73604775
4.92423811 2.94099596 24.92170278
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
4.56299921 7.53885330 25.82962809
0.77586126 7.05459258 15.16993956
2.34197129 8.62070261 13.60383109
0.77586126 7.05459258 12.03772291
2.34197129 8.62070261 16.73604775
4.03074645 5.11558709 24.32716577
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
7.49232057 3.61912585 21.97007597
3.90808132 0.79015255 15.16993956
5.47419126 2.35626258 13.60383109
3.90808132 0.79015255 12.03772291
5.47419126 2.35626258 16.73604775
5.93068786 6.86973989 24.41882952
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
1.46584513 8.73511634 20.15218564
3.90808132 3.92237261 15.16993956
5.47419126 5.48848255 13.60383109
3.90808132 3.92237261 12.03772291
5.47419126 5.48848255 16.73604775
2.43924552 0.91809916 23.38359608
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
6.49044709 8.54615891 22.26350043
3.90808132 7.05459258 15.16993956
5.47419126 8.62070261 13.60383109
3.90808132 7.05459258 12.03772291
5.47419126 8.62070261 16.73604775
2.17951826 8.54319050 28.54204362
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
3.43605890 7.54059516 25.21642611
7.04030129 0.79015255 15.16993956
8.60641132 2.35626258 13.60383109
7.04030129 0.79015255 12.03772291
8.60641132 2.35626258 16.73604775
8.00011279 5.93495611 24.93855982
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
7.29217905 3.51153344 22.00670220
7.04030129 3.92237261 15.16993956
8.60641132 5.48848255 13.60383109
7.04030129 3.92237261 12.03772291
8.60641132 5.48848255 16.73604775
2.89680169 8.24183821 27.68146313
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
8.50533249 7.77564745 20.97943961
7.04030129 7.05459258 15.16993956
8.60641132 8.62070261 13.60383109
7.04030129 7.05459258 12.03772291
8.60641132 8.62070261 16.73604775
0.59295067 8.46119224 23.53878938
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
9.38199896 1.71803936 13.95329422
--------------------------------------------------------------------------------------------------------
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 435987. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22834. 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 623 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0377: real time 0.0377
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.5392: real time 0.5391
SETDIJ: cpu time 0.1047: real time 0.1046
EDDAV: cpu time 156.6232: real time 156.6866
DOS: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 157.2748: real time 157.3380
eigenvalue-minimisations : 9784
total energy-change (2. order) : 0.2275928E+05 (-0.7184801E+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 = 436585.32193008
-Hartree energ DENC = -620469.68130685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7324.51838232
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00475368
eigenvalues EBANDS = -14226.41832376
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22759.27663177 eV
energy without entropy = 22759.28138545 energy(sigma->0) = 22759.27821633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 124.0027: real time 124.0666
DOS: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 124.0116: real time 124.0755
eigenvalue-minimisations : 7972
total energy-change (2. order) :-0.1397071E+05 (-0.1345962E+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 = 436585.32193008
-Hartree energ DENC = -620469.68130685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7324.51838232
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00502092
eigenvalues EBANDS = -28197.14107525
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8788.56365488 eV
energy without entropy = 8788.55863396 energy(sigma->0) = 8788.56198124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 140.5427: real time 140.5848
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 140.5474: real time 140.5895
eigenvalue-minimisations : 10028
total energy-change (2. order) :-0.7224229E+03 (-0.6860546E+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 = 436585.32193008
-Hartree energ DENC = -620469.68130685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7324.51838232
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03919757
eigenvalues EBANDS = -28919.51970988
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8066.14080176 eV
energy without entropy = 8066.17999933 energy(sigma->0) = 8066.15386761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 120.9516: real time 120.9960
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 120.9551: real time 120.9996
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.3619115E+02 (-0.3407004E+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 = 436585.32193008
-Hartree energ DENC = -620469.68130685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7324.51838232
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.05621213
eigenvalues EBANDS = -28955.69384984
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8029.94964724 eV
energy without entropy = 8030.00585937 energy(sigma->0) = 8029.96838462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 128.3417: real time 128.3877
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.7213: real time 0.7262
MIXING: cpu time 0.0066: real time 0.0067
--------------------------------------------
LOOP: cpu time 129.0734: real time 129.1244
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.2333760E+01 (-0.2282602E+01)
number of electron 1526.0004953 magnetization
augmentation part 274.5836489 magnetization
Broyden mixing:
rms(total) = 0.12792E+03 rms(broyden)= 0.12791E+03
rms(prec ) = 0.12806E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -620469.68130685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7324.51838232
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.05863822
eigenvalues EBANDS = -28958.02518397
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8027.61588701 eV
energy without entropy = 8027.67452524 energy(sigma->0) = 8027.63543309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1538: real time 0.1537
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 143.3385: real time 143.3788
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5891: real time 0.5979
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 144.1445: real time 144.1935
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.2243886E+04 (-0.1451441E+04)
number of electron 1526.0006742 magnetization
augmentation part 277.8362442 magnetization
Broyden mixing:
rms(total) = 0.71783E+02 rms(broyden)= 0.71782E+02
rms(prec ) = 0.84736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
1.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -626855.19477503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7268.40703972
PAW double counting = 426226.44013123 -424449.08919436
entropy T*S EENTRO = 0.03029273
eigenvalues EBANDS = -24578.65776085
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5783.72967406 eV
energy without entropy = 5783.69938133 energy(sigma->0) = 5783.71957648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1606: real time 0.1605
SETDIJ: cpu time 0.0563: real time 0.0563
EDDAV: cpu time 144.9693: real time 145.0076
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.6778: real time 0.6857
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 145.8752: real time 145.9215
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.4866867E+05 (-0.7411059E+05)
number of electron 1526.0008545 magnetization
augmentation part 286.1501251 magnetization
Broyden mixing:
rms(total) = 0.20149E+03 rms(broyden)= 0.20149E+03
rms(prec ) = 0.22398E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
1.3774 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -575041.19475902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7255.16211273
PAW double counting = 552488.25283871 -550744.19466779
entropy T*S EENTRO = 0.00405097
eigenvalues EBANDS = -125014.76543681
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42884.94192060 eV
energy without entropy = -42884.94597156 energy(sigma->0) = -42884.94327092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1475: real time 0.1475
SETDIJ: cpu time 0.0505: real time 0.0505
EDDAV: cpu time 120.9367: real time 120.9783
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5317: real time 0.5415
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 121.6807: real time 121.7320
eigenvalue-minimisations : 9532
total energy-change (2. order) : 0.2050485E+05 (-0.3238130E+04)
number of electron 1526.0009423 magnetization
augmentation part 309.6644147 magnetization
Broyden mixing:
rms(total) = 0.19382E+03 rms(broyden)= 0.19382E+03
rms(prec ) = 0.21410E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.3612 0.2220 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -580757.37565862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.59569882
PAW double counting = 668448.26447965 -666836.08036589
entropy T*S EENTRO = 0.00981708
eigenvalues EBANDS = -98591.30091474
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22380.09300307 eV
energy without entropy = -22380.10282015 energy(sigma->0) = -22380.09627543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1800: real time 0.1799
SETDIJ: cpu time 0.0644: real time 0.0644
EDDAV: cpu time 131.2688: real time 131.3116
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.5820: real time 0.5926
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 132.1083: real time 132.1615
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.7282190E+04 (-0.5708177E+03)
number of electron 1526.0009165 magnetization
augmentation part 310.7829488 magnetization
Broyden mixing:
rms(total) = 0.15825E+03 rms(broyden)= 0.15825E+03
rms(prec ) = 0.18149E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
1.7957 0.4875 0.4875 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -587749.34921676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.92728570
PAW double counting = 687192.70848522 -685516.35541591
entropy T*S EENTRO = 0.00266822
eigenvalues EBANDS = -84395.63044438
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15097.90269728 eV
energy without entropy = -15097.90536550 energy(sigma->0) = -15097.90358669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1616: real time 0.1615
SETDIJ: cpu time 0.0637: real time 0.0637
EDDAV: cpu time 142.8520: real time 142.9133
DOS: cpu time 0.0384: real time 0.0384
CHARGE: cpu time 0.6060: real time 0.6074
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 143.7309: real time 143.7935
eigenvalue-minimisations : 11584
total energy-change (2. order) : 0.2186851E+05 (-0.1805266E+05)
number of electron 1526.0007885 magnetization
augmentation part 318.7130353 magnetization
Broyden mixing:
rms(total) = 0.79311E+02 rms(broyden)= 0.79298E+02
rms(prec ) = 0.81639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.1739 0.4781 0.4781 0.2588 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613170.26950099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.69040263
PAW double counting = 948637.29172604 -946571.12279828
entropy T*S EENTRO = -0.01249797
eigenvalues EBANDS = -37566.76556453
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6770.60570751 eV
energy without entropy = 6770.61820548 energy(sigma->0) = 6770.60987350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4032: real time 0.4031
SETDIJ: cpu time 0.0657: real time 0.0657
EDDAV: cpu time 118.0654: real time 118.1072
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5482: real time 0.5535
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 119.0962: real time 119.1432
eigenvalue-minimisations : 9896
total energy-change (2. order) :-0.2655912E+04 (-0.4009683E+04)
number of electron 1526.0006794 magnetization
augmentation part 304.6901139 magnetization
Broyden mixing:
rms(total) = 0.87391E+02 rms(broyden)= 0.87390E+02
rms(prec ) = 0.93859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.3410 0.4266 0.4266 0.2596 0.2596 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616267.50519091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7272.46821683
PAW double counting = 1075909.61580635 -1073843.77103409
entropy T*S EENTRO = 0.00520095
eigenvalues EBANDS = -37127.91358091
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4114.69335885 eV
energy without entropy = 4114.68815790 energy(sigma->0) = 4114.69162520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1619: real time 0.1619
SETDIJ: cpu time 0.0680: real time 0.0680
EDDAV: cpu time 108.5427: real time 108.6335
DOS: cpu time 0.0168: real time 0.0168
CHARGE: cpu time 0.5755: real time 0.5775
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 109.3755: real time 109.4682
eigenvalue-minimisations : 8760
total energy-change (2. order) :-0.1357891E+04 (-0.7517239E+03)
number of electron 1526.0006597 magnetization
augmentation part 306.4468493 magnetization
Broyden mixing:
rms(total) = 0.11421E+03 rms(broyden)= 0.11421E+03
rms(prec ) = 0.12123E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5946
2.1413 0.4468 0.4468 0.3561 0.3561 0.1798 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -618023.37909968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7270.22985353
PAW double counting = 1138422.40430876 -1136352.94288749
entropy T*S EENTRO = -0.07134393
eigenvalues EBANDS = -36731.23240915
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2756.80236266 eV
energy without entropy = 2756.87370659 energy(sigma->0) = 2756.82614397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1759: real time 0.1758
SETDIJ: cpu time 0.0760: real time 0.0760
EDDAV: cpu time 104.9611: real time 105.0092
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5596: real time 0.5648
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 105.7869: real time 105.8401
eigenvalue-minimisations : 8752
total energy-change (2. order) : 0.1287287E+04 (-0.6583683E+02)
number of electron 1526.0007105 magnetization
augmentation part 308.4193881 magnetization
Broyden mixing:
rms(total) = 0.12615E+03 rms(broyden)= 0.12615E+03
rms(prec ) = 0.13173E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5399
2.2090 0.2736 0.4370 0.4370 0.3750 0.3750 0.1799 0.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616534.37156607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7265.28879521
PAW double counting = 1111271.19386392 -1109222.52425325
entropy T*S EENTRO = 0.03067858
eigenvalues EBANDS = -36907.32203387
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4044.08942513 eV
energy without entropy = 4044.05874655 energy(sigma->0) = 4044.07919894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1551: real time 0.1551
SETDIJ: cpu time 0.0525: real time 0.0525
EDDAV: cpu time 107.2615: real time 107.3352
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6131: real time 0.6189
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 108.0985: real time 108.1780
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.3546789E+03 (-0.1241143E+02)
number of electron 1526.0006769 magnetization
augmentation part 307.9601069 magnetization
Broyden mixing:
rms(total) = 0.11937E+03 rms(broyden)= 0.11937E+03
rms(prec ) = 0.12474E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
2.0286 0.5302 0.4240 0.4240 0.3988 0.3988 0.2434 0.1852 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616041.64762041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7263.65199020
PAW double counting = 1133368.14693546 -1131319.68819795
entropy T*S EENTRO = -0.12784089
eigenvalues EBANDS = -37043.36088705
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4398.76831999 eV
energy without entropy = 4398.89616087 energy(sigma->0) = 4398.81093362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1664: real time 0.1664
SETDIJ: cpu time 0.0639: real time 0.0639
EDDAV: cpu time 119.5307: real time 119.5828
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5619: real time 0.5666
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 120.3391: real time 120.3958
eigenvalue-minimisations : 9888
total energy-change (2. order) :-0.1761455E+03 (-0.5324515E+03)
number of electron 1526.0007370 magnetization
augmentation part 301.8591252 magnetization
Broyden mixing:
rms(total) = 0.14811E+03 rms(broyden)= 0.14811E+03
rms(prec ) = 0.15622E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4869
2.0553 0.5321 0.4302 0.4302 0.3940 0.3940 0.2367 0.1908 0.1908 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -615349.67300456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7254.88474064
PAW double counting = 1139985.77791858 -1137975.50906011
entropy T*S EENTRO = -0.05674943
eigenvalues EBANDS = -37864.59500641
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.62277933 eV
energy without entropy = 4222.67952876 energy(sigma->0) = 4222.64169580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1614: real time 0.1614
SETDIJ: cpu time 0.0666: real time 0.0666
EDDAV: cpu time 117.0124: real time 117.0694
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5437: real time 0.5500
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 117.7999: real time 117.8631
eigenvalue-minimisations : 9780
total energy-change (2. order) : 0.1275781E+04 (-0.1731756E+03)
number of electron 1526.0002453 magnetization
augmentation part 311.5362658 magnetization
Broyden mixing:
rms(total) = 0.10542E+03 rms(broyden)= 0.10542E+03
rms(prec ) = 0.11175E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
2.0599 0.6714 0.5129 0.5129 0.4823 0.4823 0.3724 0.3724 0.2111 0.1750
0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -614322.66196652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.11737781
PAW double counting = 1285559.91243881 -1283561.66953019
entropy T*S EENTRO = -0.02607312
eigenvalues EBANDS = -37598.06240552
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5498.40378188 eV
energy without entropy = 5498.42985500 energy(sigma->0) = 5498.41247292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1732: real time 0.1732
SETDIJ: cpu time 0.0620: real time 0.0620
EDDAV: cpu time 120.1737: real time 120.2108
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.6914: real time 0.6963
MIXING: cpu time 0.0134: real time 0.0135
--------------------------------------------
LOOP: cpu time 121.1176: real time 121.1595
eigenvalue-minimisations : 10680
total energy-change (2. order) : 0.7944259E+03 (-0.1361019E+04)
number of electron 1530.8088710 magnetization
augmentation part 300.8935751 magnetization
Broyden mixing:
rms(total) = 0.53122E+02 rms(broyden)= 0.53120E+02
rms(prec ) = 0.62673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5608
2.5465 0.6581 0.5299 0.5299 0.5111 0.4168 0.4168 0.2933 0.2933 0.2453
0.1765 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -610726.66939854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7250.58659976
PAW double counting = 1233272.00739106 -1231312.07113448
entropy T*S EENTRO = 0.02725153
eigenvalues EBANDS = -40362.84497662
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6292.82967333 eV
energy without entropy = 6292.80242181 energy(sigma->0) = 6292.82058949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1619: real time 0.1619
SETDIJ: cpu time 0.0541: real time 0.0541
EDDAV: cpu time 121.4074: real time 121.4574
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.6612: real time 0.6675
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 122.3055: real time 122.3618
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.1199919E+05 (-0.1338555E+05)
number of electron 1540.5929167 magnetization
augmentation part 291.4575931 magnetization
Broyden mixing:
rms(total) = 0.49994E+02 rms(broyden)= 0.49991E+02
rms(prec ) = 0.51096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
2.3348 0.6722 0.5863 0.5863 0.4205 0.4205 0.4736 0.3354 0.3354 0.1765
0.1914 0.1914 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612891.39240301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7258.05552229
PAW double counting = 1262747.67290875 -1260814.42813740
entropy T*S EENTRO = 0.00378157
eigenvalues EBANDS = -50178.06213917
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5706.35652636 eV
energy without entropy = -5706.36030793 energy(sigma->0) = -5706.35778689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2081: real time 0.2081
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 131.1089: real time 131.1652
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6324: real time 0.6418
MIXING: cpu time 0.0292: real time 0.0292
--------------------------------------------
LOOP: cpu time 132.0683: real time 132.1341
eigenvalue-minimisations : 11352
total energy-change (2. order) : 0.1161531E+05 (-0.3869842E+03)
number of electron 1554.8179206 magnetization
augmentation part 300.1877352 magnetization
Broyden mixing:
rms(total) = 0.44352E+02 rms(broyden)= 0.44349E+02
rms(prec ) = 0.49336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
2.3294 0.6828 0.6449 0.6449 0.4867 0.4043 0.4043 0.3420 0.3420 0.2691
0.1892 0.1892 0.1733 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612829.61816769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7281.36987026
PAW double counting = 1154003.09998269 -1152124.97242134
entropy T*S EENTRO = -0.02003833
eigenvalues EBANDS = -38592.69922231
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5908.95394390 eV
energy without entropy = 5908.97398223 energy(sigma->0) = 5908.96062335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.4590: real time 0.4589
SETDIJ: cpu time 0.1050: real time 0.1050
EDDAV: cpu time 116.3960: real time 116.4555
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5509: real time 0.5590
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 117.5309: real time 117.5984
eigenvalue-minimisations : 10040
total energy-change (2. order) :-0.2473869E+07 (-0.2456675E+07)
number of electron 1543.9586220 magnetization
augmentation part 284.2893989 magnetization
Broyden mixing:
rms(total) = 0.48838E+02 rms(broyden)= 0.48825E+02
rms(prec ) = 0.50414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
2.3335 0.6853 0.6531 0.6531 0.4005 0.4005 0.4666 0.3405 0.3405 0.2806
0.1882 0.1882 0.1728 0.1144 0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613437.15910499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7325.24253899
PAW double counting = 1139419.72892185 -1137564.89149228
entropy T*S EENTRO = 0.01142875
eigenvalues EBANDS = -2511875.25406092
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2467960.52782799 eV
energy without entropy = -2467960.53925674 energy(sigma->0) = -2467960.53163757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1561: real time 0.1560
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 111.3026: real time 111.3469
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5312: real time 0.5362
MIXING: cpu time 0.0173: real time 0.0173
--------------------------------------------
LOOP: cpu time 112.0613: real time 112.1106
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.1243411E+07 (-0.1688210E+06)
number of electron 1511.4606095 magnetization
augmentation part 274.7517348 magnetization
Broyden mixing:
rms(total) = 0.45177E+02 rms(broyden)= 0.45169E+02
rms(prec ) = 0.46920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4571
2.2719 0.6857 0.6372 0.6372 0.5016 0.3912 0.3912 0.3263 0.3263 0.2398
0.2398 0.1800 0.1571 0.1146 0.1071 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613277.11351571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7291.10747997
PAW double counting = 1150985.95117793 -1149131.11433349
entropy T*S EENTRO = -0.01934438
eigenvalues EBANDS = -1268590.55221699
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1224549.94681204 eV
energy without entropy = -1224549.92746766 energy(sigma->0) = -1224549.94036391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1667: real time 0.1666
SETDIJ: cpu time 0.0736: real time 0.0737
EDDAV: cpu time 102.9959: real time 103.0740
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5039: real time 0.5094
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 103.7624: real time 103.8460
eigenvalue-minimisations : 8652
total energy-change (2. order) :-0.3056229E+07 (-0.5068449E+05)
number of electron 1468.1119402 magnetization
augmentation part 257.7635304 magnetization
Broyden mixing:
rms(total) = 0.67345E+02 rms(broyden)= 0.67319E+02
rms(prec ) = 0.69538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4300
2.2263 0.6863 0.6403 0.6403 0.4909 0.3900 0.3900 0.3227 0.3227 0.2445
0.2445 0.1790 0.1486 0.1148 0.1240 0.1240 0.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613170.16508917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.75476514
PAW double counting = 1141990.80532537 -1140132.41874211
entropy T*S EENTRO = 0.00010242
eigenvalues EBANDS = -4324823.92046120
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4280779.15015894 eV
energy without entropy = -4280779.15026136 energy(sigma->0) = -4280779.15019308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1609: real time 0.1608
SETDIJ: cpu time 0.1220: real time 0.1220
EDDAV: cpu time 98.8569: real time 98.9117
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4860: real time 0.4928
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 99.6492: real time 99.7108
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.3839301E+05 (-0.2590563E+07)
number of electron 1348.2064257 magnetization
augmentation part 218.6431201 magnetization
Broyden mixing:
rms(total) = 0.85869E+02 rms(broyden)= 0.85822E+02
rms(prec ) = 0.91013E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4070
2.2211 0.6861 0.6386 0.6386 0.4939 0.3890 0.3890 0.3215 0.3215 0.2451
0.2451 0.1788 0.1481 0.1148 0.1267 0.1267 0.0322 0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613165.31176953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7050.97754130
PAW double counting = 1132620.51993536 -1130773.05022579
entropy T*S EENTRO = -0.02736567
eigenvalues EBANDS = -4286291.04357809
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4242386.14152181 eV
energy without entropy = -4242386.11415614 energy(sigma->0) = -4242386.13239992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1416: real time 0.1416
SETDIJ: cpu time 0.0607: real time 0.0607
EDDAV: cpu time 98.7283: real time 98.7851
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5154: real time 0.5196
MIXING: cpu time 0.0187: real time 0.0187
--------------------------------------------
LOOP: cpu time 99.4685: real time 99.5295
eigenvalue-minimisations : 8188
total energy-change (2. order) :-0.2096549E+09 (-0.1296318E+08)
number of electron 1193.6164236 magnetization
augmentation part 178.1002271 magnetization
Broyden mixing:
rms(total) = 0.11457E+03 rms(broyden)= 0.11450E+03
rms(prec ) = 0.12585E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3862
2.2069 0.6859 0.6382 0.6382 0.4911 0.3893 0.3893 0.3177 0.3177 0.2449
0.2449 0.1789 0.1474 0.1148 0.1334 0.1334 0.0354 0.0150 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613028.87028287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6719.41824134
PAW double counting = 1130971.59295110 -1129129.61353462
entropy T*S EENTRO = -0.00167421
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1342: real time 0.1342
SETDIJ: cpu time 0.0600: real time 0.0600
EDDAV: cpu time 96.7891: real time 96.8598
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5042: real time 0.5153
MIXING: cpu time 0.0240: real time 0.0240
--------------------------------------------
LOOP: cpu time 97.5150: real time 97.5967
eigenvalue-minimisations : 8000
total energy-change (2. order) : 0.1772024E+09 (-0.1126284E+08)
number of electron 1075.0194107 magnetization
augmentation part 146.7776102 magnetization
Broyden mixing:
rms(total) = 0.13200E+03 rms(broyden)= 0.13196E+03
rms(prec ) = 0.14777E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3680
2.1905 0.6861 0.6399 0.6399 0.4690 0.3920 0.3920 0.3127 0.3127 0.2462
0.2462 0.1802 0.1524 0.1147 0.1309 0.1309 0.0247 0.0326 0.0326 0.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613029.49909901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6346.68037365
PAW double counting = 1127363.80266454 -1125536.20462300
entropy T*S EENTRO = 0.01561681
eigenvalues EBANDS = -36738188.93162712
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36694872.34275351 eV
energy without entropy =-36694872.35837031 energy(sigma->0) =-36694872.34795911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1470: real time 0.1469
SETDIJ: cpu time 0.0592: real time 0.0592
EDDAV: cpu time 107.5962: real time 107.6651
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.5471: real time 0.5528
MIXING: cpu time 0.0291: real time 0.0291
--------------------------------------------
LOOP: cpu time 108.3840: real time 108.4585
eigenvalue-minimisations : 8368
total energy-change (2. order) :-0.1811419E+10 (-0.7742971E+09)
number of electron 1065.5816552 magnetization
augmentation part 80.2860077 magnetization
Broyden mixing:
rms(total) = 0.25722E+03 rms(broyden)= 0.25721E+03
rms(prec ) = 0.27058E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3497
2.1470 0.6863 0.6434 0.6434 0.4670 0.3921 0.3921 0.3187 0.3187 0.2471
0.2471 0.1791 0.1330 0.1330 0.1460 0.1149 0.0326 0.0309 0.0309 0.0353
0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612947.92156905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6089.48310712
PAW double counting = 1126336.40095760 -1124511.81076661
entropy T*S EENTRO = -0.01896365
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1805: real time 0.1805
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 109.2594: real time 109.3141
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6255: real time 0.6355
MIXING: cpu time 0.0310: real time 0.0309
--------------------------------------------
LOOP: cpu time 110.1858: real time 110.2505
eigenvalue-minimisations : 8496
total energy-change (2. order) : 0.4775463E+09 (-0.3213127E+09)
number of electron 983.4380194 magnetization
augmentation part 65.0694827 magnetization
Broyden mixing:
rms(total) = 0.29725E+03 rms(broyden)= 0.29724E+03
rms(prec ) = 0.31119E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3342
2.1184 0.6862 0.6444 0.6444 0.4377 0.3921 0.3921 0.2917 0.2917 0.2593
0.2593 0.1785 0.1496 0.1496 0.1348 0.1156 0.0486 0.0416 0.0416 0.0135
0.0424 0.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612767.90339201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6078.82132165
PAW double counting = 1122781.79925634 -1120972.07982474
entropy T*S EENTRO = 0.00864829
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.4372: real time 0.4371
SETDIJ: cpu time 0.0701: real time 0.0700
EDDAV: cpu time 103.1343: real time 103.1790
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5078: real time 0.5151
MIXING: cpu time 0.0237: real time 0.0237
--------------------------------------------
LOOP: cpu time 104.1767: real time 104.2286
eigenvalue-minimisations : 8568
total energy-change (2. order) :-0.3159638E+10 (-0.2312271E+10)
number of electron 945.7520081 magnetization
augmentation part 19.0335880 magnetization
Broyden mixing:
rms(total) = 0.37984E+03 rms(broyden)= 0.37983E+03
rms(prec ) = 0.39490E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
2.1187 0.6863 0.6446 0.6446 0.4378 0.3923 0.3923 0.2943 0.2943 0.2582
0.2582 0.1786 0.1490 0.1490 0.1366 0.1154 0.0496 0.0421 0.0421 0.0138
0.0054 0.0166 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612457.80746589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5914.80668880
PAW double counting = 1122509.60223936 -1120717.83549124
entropy T*S EENTRO = 0.01199621
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1390: real time 0.1389
SETDIJ: cpu time 0.0670: real time 0.0670
EDDAV: cpu time 100.9923: real time 101.0405
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5152: real time 0.5211
MIXING: cpu time 0.0268: real time 0.0268
--------------------------------------------
LOOP: cpu time 101.7447: real time 101.7988
eigenvalue-minimisations : 8560
total energy-change (2. order) : 0.2531136E+10 (-0.6645439E+09)
number of electron 948.9058570 magnetization
augmentation part 22.8735894 magnetization
Broyden mixing:
rms(total) = 0.40345E+03 rms(broyden)= 0.40345E+03
rms(prec ) = 0.42032E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3073
2.1234 0.6861 0.6427 0.6427 0.4404 0.3916 0.3916 0.2898 0.2898 0.2588
0.2588 0.1785 0.1512 0.1512 0.1359 0.1154 0.0503 0.0422 0.0422 0.0419
0.0153 0.0153 0.0135 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612452.83105847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5843.87076772
PAW double counting = 1140549.55028819 -1138768.48602386
entropy T*S EENTRO = 0.00649646
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1522: real time 0.1521
SETDIJ: cpu time 0.0580: real time 0.0580
EDDAV: cpu time 104.9600: real time 105.0120
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5559: real time 0.5617
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 105.7656: real time 105.8233
eigenvalue-minimisations : 8960
total energy-change (2. order) :-0.8532274E+08 (-0.8427768E+09)
number of electron 912.1106838 magnetization
augmentation part 15.5358814 magnetization
Broyden mixing:
rms(total) = 0.41108E+03 rms(broyden)= 0.41108E+03
rms(prec ) = 0.42939E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2951
2.1243 0.6861 0.6429 0.6429 0.4397 0.3913 0.3913 0.2901 0.2901 0.2590
0.2590 0.1785 0.1514 0.1514 0.1356 0.1155 0.0495 0.0418 0.0418 0.0414
0.0130 0.0093 0.0080 0.0080 0.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612379.74511713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5857.56344828
PAW double counting = 1145588.26299121 -1143821.48107932
entropy T*S EENTRO = 0.01491398
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1499: real time 0.1499
SETDIJ: cpu time 0.0490: real time 0.0490
EDDAV: cpu time 107.4888: real time 107.5517
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6788: real time 0.6934
MIXING: cpu time 0.0271: real time 0.0271
--------------------------------------------
LOOP: cpu time 108.3983: real time 108.4759
eigenvalue-minimisations : 9320
total energy-change (2. order) :-0.9059439E+10 (-0.8672574E+10)
number of electron 932.9422864 magnetization
augmentation part 12.5021762 magnetization
Broyden mixing:
rms(total) = 0.43521E+03 rms(broyden)= 0.43520E+03
rms(prec ) = 0.45455E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
2.1264 0.6860 0.6417 0.6417 0.4386 0.3899 0.3899 0.2954 0.2954 0.2547
0.2547 0.1791 0.1492 0.1492 0.1396 0.1152 0.0510 0.0428 0.0428 0.0398
0.0213 0.0213 0.0132 0.0105 0.0083 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612366.77334869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5794.67162824
PAW double counting = 1145982.74353974 -1144231.64836487
entropy T*S EENTRO = 0.01589665
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1443: real time 0.1443
SETDIJ: cpu time 0.0694: real time 0.0694
EDDAV: cpu time 111.5572: real time 111.6116
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.5370: real time 0.5440
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 112.3404: real time 112.4017
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.5895030E+10 (-0.3780725E+10)
number of electron 872.4845371 magnetization
augmentation part 0.9278015 magnetization
Broyden mixing:
rms(total) = 0.44075E+03 rms(broyden)= 0.44075E+03
rms(prec ) = 0.46076E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
2.1235 0.6861 0.6415 0.6415 0.4378 0.3890 0.3890 0.2949 0.2949 0.2564
0.2564 0.1789 0.1492 0.1492 0.1369 0.1154 0.0516 0.0420 0.0420 0.0428
0.0237 0.0173 0.0173 0.0137 0.0137 0.0112 0.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612202.45299121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5837.58482179
PAW double counting = 1151733.70888749 -1149996.45133375
entropy T*S EENTRO = 0.04240499
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1512: real time 0.1513
SETDIJ: cpu time 0.1529: real time 0.1529
EDDAV: cpu time 112.6189: real time 112.6711
DOS: cpu time 0.0106: real time 0.0106
CHARGE: cpu time 0.5999: real time 0.6081
MIXING: cpu time 0.0350: real time 0.0350
--------------------------------------------
LOOP: cpu time 113.5692: real time 113.6296
eigenvalue-minimisations : 9440
total energy-change (2. order) :-0.2078248E+10 (-0.6698673E+06)
number of electron 886.7066645 magnetization
augmentation part -5.2283362 magnetization
Broyden mixing:
rms(total) = 0.45386E+03 rms(broyden)= 0.45385E+03
rms(prec ) = 0.47558E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2664
2.1411 0.6863 0.6420 0.6420 0.4339 0.3856 0.3856 0.2751 0.2751 0.2668
0.2668 0.1787 0.1608 0.1608 0.1282 0.1165 0.0497 0.0466 0.0423 0.0423
0.0263 0.0229 0.0229 0.0124 0.0124 0.0132 0.0110 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612153.70901999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5732.08265838
PAW double counting = 1150282.77076870 -1148557.85771313
entropy T*S EENTRO = 0.20749113
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1765: real time 0.1764
SETDIJ: cpu time 0.0743: real time 0.0743
EDDAV: cpu time 109.7917: real time 109.8573
DOS: cpu time 0.0100: real time 0.0100
CHARGE: cpu time 0.5799: real time 0.5855
MIXING: cpu time 0.0354: real time 0.0354
--------------------------------------------
LOOP: cpu time 110.6684: real time 110.7394
eigenvalue-minimisations : 9456
total energy-change (2. order) :-0.1305269E+11 (-0.1912911E+11)
number of electron 900.1282183 magnetization
augmentation part -1.0339473 magnetization
Broyden mixing:
rms(total) = 0.47182E+03 rms(broyden)= 0.47181E+03
rms(prec ) = 0.49419E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2560
2.0626 0.6864 0.6485 0.6485 0.3917 0.3917 0.4114 0.3004 0.3004 0.2617
0.2617 0.1788 0.1427 0.1427 0.1309 0.1163 0.0502 0.0524 0.0407 0.0407
0.0282 0.0250 0.0250 0.0182 0.0182 0.0118 0.0118 0.0140 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612141.34647095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5763.57577301
PAW double counting = 1156394.91336977 -1154685.93063305
entropy T*S EENTRO = 0.89722320
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1677: real time 0.1677
SETDIJ: cpu time 0.0774: real time 0.0774
EDDAV: cpu time 123.7303: real time 123.8006
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.5711: real time 0.5765
MIXING: cpu time 0.0420: real time 0.0420
--------------------------------------------
LOOP: cpu time 124.5952: real time 124.6708
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1750704E+11 (-0.3070831E+07)
number of electron 892.4996192 magnetization
augmentation part -6.6152485 magnetization
Broyden mixing:
rms(total) = 0.47369E+03 rms(broyden)= 0.47369E+03
rms(prec ) = 0.49802E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2481
2.0473 0.6867 0.6504 0.6504 0.3954 0.3954 0.4023 0.2880 0.2880 0.2699
0.2699 0.1789 0.1467 0.1467 0.1317 0.1161 0.0525 0.0463 0.0409 0.0409
0.0261 0.0261 0.0242 0.0242 0.0234 0.0234 0.0124 0.0124 0.0142 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612212.18845360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5790.17946248
PAW double counting = 1146995.98413396 -1145297.09976424
entropy T*S EENTRO = 0.68528143
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1690: real time 0.1690
SETDIJ: cpu time 0.0972: real time 0.0972
EDDAV: cpu time 123.0434: real time 123.1031
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7655: real time 0.7717
MIXING: cpu time 0.0425: real time 0.0425
--------------------------------------------
LOOP: cpu time 124.1240: real time 124.1898
eigenvalue-minimisations : 9944
total energy-change (2. order) :-0.5995543E+10 (-0.4993162E+10)
number of electron 854.1405182 magnetization
augmentation part -3.5056169 magnetization
Broyden mixing:
rms(total) = 0.46562E+03 rms(broyden)= 0.46562E+03
rms(prec ) = 0.48942E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2424
2.0742 0.6868 0.6484 0.6484 0.3925 0.3925 0.4026 0.2781 0.2781 0.2748
0.2748 0.1794 0.1482 0.1482 0.1303 0.1165 0.0544 0.0533 0.0429 0.0429
0.0313 0.0313 0.0312 0.0312 0.0291 0.0206 0.0206 0.0126 0.0126 0.0143
0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612262.75540724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5784.58368697
PAW double counting = 1140073.80737729 -1138396.29630880
entropy T*S EENTRO = 2.23957003
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1625: real time 0.1625
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 117.4305: real time 117.4942
DOS: cpu time 0.0078: real time 0.0078
CHARGE: cpu time 0.7859: real time 0.7902
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 118.4992: real time 118.5673
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.9202361E+10 (-0.1307036E+11)
number of electron 901.9834448 magnetization
augmentation part -15.0144434 magnetization
Broyden mixing:
rms(total) = 0.49539E+03 rms(broyden)= 0.49538E+03
rms(prec ) = 0.52037E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2366
2.0475 0.6869 0.6514 0.6514 0.3919 0.3919 0.4011 0.2952 0.2952 0.2889
0.2527 0.1807 0.1418 0.1261 0.1261 0.1155 0.0611 0.0524 0.0440 0.0440
0.0447 0.0447 0.0409 0.0409 0.0303 0.0288 0.0213 0.0213 0.0125 0.0125
0.0143 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -612036.22818026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5712.90846310
PAW double counting = 1145521.16506622 -1143838.46501158
entropy T*S EENTRO = 3.10950324
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1256: real time 0.1256
SETDIJ: cpu time 0.0475: real time 0.0475
EDDAV: cpu time 116.6545: real time 116.7060
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5798: real time 0.5848
MIXING: cpu time 0.0432: real time 0.0432
--------------------------------------------
LOOP: cpu time 117.4550: real time 117.5114
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.1387849E+11 (-0.2675674E+11)
number of electron 871.1569529 magnetization
augmentation part -8.7509407 magnetization
Broyden mixing:
rms(total) = 0.48236E+03 rms(broyden)= 0.48236E+03
rms(prec ) = 0.50775E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2302
1.9985 0.6874 0.6532 0.6532 0.4036 0.3923 0.3923 0.3115 0.2859 0.2859
0.2472 0.1808 0.1415 0.1263 0.1263 0.1157 0.0749 0.0562 0.0459 0.0459
0.0479 0.0479 0.0410 0.0410 0.0347 0.0347 0.0307 0.0213 0.0213 0.0125
0.0125 0.0143 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611911.76312465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5793.47181486
PAW double counting = 1148556.55641846 -1146895.56460805
entropy T*S EENTRO = 4.31430630
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1290: real time 0.1289
SETDIJ: cpu time 0.0602: real time 0.0601
EDDAV: cpu time 123.5738: real time 123.6503
DOS: cpu time 0.0079: real time 0.0079
CHARGE: cpu time 0.5987: real time 0.6045
MIXING: cpu time 0.0459: real time 0.0459
--------------------------------------------
LOOP: cpu time 124.4160: real time 124.4982
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.1264308E+11 (-0.1175867E+11)
number of electron 874.5442764 magnetization
augmentation part -19.6683648 magnetization
Broyden mixing:
rms(total) = 0.48656E+03 rms(broyden)= 0.48656E+03
rms(prec ) = 0.51172E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
1.9949 0.6873 0.6531 0.6531 0.4055 0.3929 0.3929 0.3095 0.2843 0.2843
0.2490 0.1805 0.1394 0.1269 0.1269 0.1158 0.0718 0.0567 0.0457 0.0457
0.0489 0.0489 0.0416 0.0416 0.0354 0.0354 0.0306 0.0212 0.0212 0.0109
0.0125 0.0125 0.0143 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611861.32504901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5744.80181927
PAW double counting = 1136263.25703984 -1134606.17350438
entropy T*S EENTRO = 4.01219012
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1642: real time 0.1641
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 127.2633: real time 127.3268
DOS: cpu time 0.0209: real time 0.0209
CHARGE: cpu time 0.6047: real time 0.6074
MIXING: cpu time 0.0534: real time 0.0534
--------------------------------------------
LOOP: cpu time 128.1848: real time 128.2509
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.7171374E+11 (-0.7841421E+11)
number of electron 837.1620694 magnetization
augmentation part -20.2965562 magnetization
Broyden mixing:
rms(total) = 0.48211E+03 rms(broyden)= 0.48211E+03
rms(prec ) = 0.50671E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2177
2.0002 0.6875 0.6538 0.6538 0.3900 0.3900 0.4083 0.2907 0.2907 0.2964
0.2626 0.1796 0.1240 0.1240 0.1300 0.1175 0.0735 0.0572 0.0453 0.0453
0.0488 0.0488 0.0423 0.0423 0.0358 0.0358 0.0305 0.0212 0.0212 0.0109
0.0109 0.0125 0.0125 0.0117 0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611851.44135082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5743.56261247
PAW double counting = 1138344.83422012 -1136670.31518181
entropy T*S EENTRO = 1.88783960
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1596: real time 0.1596
SETDIJ: cpu time 0.0744: real time 0.0744
EDDAV: cpu time 127.8037: real time 127.8532
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.5321: real time 0.5397
MIXING: cpu time 0.0860: real time 0.0860
--------------------------------------------
LOOP: cpu time 128.6608: real time 128.7179
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.5730723E+11 (-0.2318768E+11)
number of electron 819.1443678 magnetization
augmentation part -23.3488214 magnetization
Broyden mixing:
rms(total) = 0.46479E+03 rms(broyden)= 0.46478E+03
rms(prec ) = 0.48880E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2124
1.9770 0.6884 0.6568 0.6568 0.3883 0.3883 0.3866 0.3279 0.2970 0.2970
0.2441 0.1798 0.1361 0.1244 0.1244 0.1162 0.0743 0.0570 0.0503 0.0503
0.0451 0.0451 0.0428 0.0428 0.0373 0.0373 0.0306 0.0143 0.0117 0.0141
0.0212 0.0212 0.0181 0.0181 0.0125 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611774.95752704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5671.37645001
PAW double counting = 1139766.30517616 -1138083.29745619
entropy T*S EENTRO = 1.40632922
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.3108: real time 0.3108
SETDIJ: cpu time 0.0467: real time 0.0467
EDDAV: cpu time 116.6705: real time 116.7350
DOS: cpu time 0.0408: real time 0.0408
CHARGE: cpu time 0.5923: real time 0.5946
MIXING: cpu time 0.0508: real time 0.0508
--------------------------------------------
LOOP: cpu time 117.7127: real time 117.7794
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3814096E+10 (-0.2740252E+11)
number of electron 877.8520221 magnetization
augmentation part -40.9646902 magnetization
Broyden mixing:
rms(total) = 0.51390E+03 rms(broyden)= 0.51389E+03
rms(prec ) = 0.53897E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2068
1.9682 0.6882 0.6558 0.6558 0.3888 0.3888 0.3919 0.3226 0.2947 0.2947
0.2466 0.1799 0.1375 0.1254 0.1254 0.1159 0.0721 0.0577 0.0503 0.0503
0.0451 0.0451 0.0429 0.0429 0.0371 0.0371 0.0306 0.0173 0.0212 0.0212
0.0194 0.0194 0.0125 0.0125 0.0143 0.0126 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611623.73564697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5634.90332355
PAW double counting = 1135240.39144855 -1133554.90373623
entropy T*S EENTRO = 0.60144919
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1621: real time 0.1621
SETDIJ: cpu time 0.1005: real time 0.1004
EDDAV: cpu time 110.1555: real time 110.2243
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.5505: real time 0.5569
MIXING: cpu time 0.0470: real time 0.0469
--------------------------------------------
LOOP: cpu time 111.0202: real time 111.0953
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.2848395E+11 (-0.2705394E+09)
number of electron 858.2316943 magnetization
augmentation part -34.3867671 magnetization
Broyden mixing:
rms(total) = 0.48483E+03 rms(broyden)= 0.48483E+03
rms(prec ) = 0.51082E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2018
1.9725 0.6882 0.6559 0.6559 0.3880 0.3880 0.3910 0.3254 0.2978 0.2978
0.2421 0.1801 0.1252 0.1252 0.1409 0.1156 0.0711 0.0580 0.0499 0.0499
0.0451 0.0451 0.0427 0.0427 0.0367 0.0367 0.0305 0.0180 0.0212 0.0212
0.0196 0.0196 0.0125 0.0125 0.0104 0.0104 0.0143 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611617.32912797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5736.63457595
PAW double counting = 1145005.49271686 -1143333.51219668
entropy T*S EENTRO = 1.04503761
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1397: real time 0.1396
SETDIJ: cpu time 0.0639: real time 0.0639
EDDAV: cpu time 105.9984: real time 106.0557
DOS: cpu time 0.0081: real time 0.0081
CHARGE: cpu time 0.4914: real time 0.4984
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 106.7478: real time 106.8121
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.1556828E+11 (-0.1212215E+11)
number of electron 903.6491769 magnetization
augmentation part -41.8042702 magnetization
Broyden mixing:
rms(total) = 0.49896E+03 rms(broyden)= 0.49896E+03
rms(prec ) = 0.52525E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1971
1.9658 0.6882 0.6559 0.6559 0.3914 0.3914 0.3642 0.3642 0.2910 0.2910
0.2347 0.1806 0.1397 0.1198 0.1198 0.1160 0.0798 0.0585 0.0477 0.0477
0.0411 0.0411 0.0373 0.0373 0.0435 0.0435 0.0214 0.0214 0.0306 0.0231
0.0231 0.0212 0.0212 0.0199 0.0125 0.0125 0.0143 0.0076 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611631.57344087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5710.36086110
PAW double counting = 1136560.27694157 -1134919.53981686
entropy T*S EENTRO = 0.80179164
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1330: real time 0.1330
SETDIJ: cpu time 0.0491: real time 0.0491
EDDAV: cpu time 106.9161: real time 106.9672
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.4978: real time 0.5030
MIXING: cpu time 0.0465: real time 0.0465
--------------------------------------------
LOOP: cpu time 107.6473: real time 107.7035
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.1609545E+11 (-0.7846370E+07)
number of electron 892.6761183 magnetization
augmentation part -54.7937433 magnetization
Broyden mixing:
rms(total) = 0.50893E+03 rms(broyden)= 0.50892E+03
rms(prec ) = 0.53581E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1922
1.9659 0.6882 0.6559 0.6559 0.3914 0.3914 0.3642 0.3642 0.2911 0.2911
0.2348 0.1806 0.1397 0.1161 0.1194 0.1194 0.0802 0.0585 0.0476 0.0476
0.0435 0.0435 0.0411 0.0411 0.0373 0.0373 0.0306 0.0212 0.0212 0.0199
0.0232 0.0232 0.0212 0.0212 0.0125 0.0125 0.0143 0.0117 0.0013 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611637.91121321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5783.27400551
PAW double counting = 1137561.32135902 -1135907.56370902
entropy T*S EENTRO = 0.46982292
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1268: real time 0.1268
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 108.2350: real time 108.2883
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.5357: real time 0.5533
MIXING: cpu time 0.0532: real time 0.0532
--------------------------------------------
LOOP: cpu time 109.0051: real time 109.0759
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.2079747E+11 (-0.2479018E+11)
number of electron 875.1152534 magnetization
augmentation part -50.9664153 magnetization
Broyden mixing:
rms(total) = 0.49834E+03 rms(broyden)= 0.49833E+03
rms(prec ) = 0.52404E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1882
1.9715 0.6882 0.6549 0.6549 0.3906 0.3906 0.3785 0.3512 0.2885 0.2885
0.2363 0.1810 0.1421 0.1203 0.1203 0.1157 0.0780 0.0582 0.0486 0.0486
0.0414 0.0414 0.0375 0.0375 0.0439 0.0439 0.0237 0.0237 0.0303 0.0212
0.0212 0.0224 0.0224 0.0214 0.0124 0.0125 0.0125 0.0143 0.0117 0.0079
0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611644.99427099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5769.69707650
PAW double counting = 1141716.01471371 -1140086.37656240
entropy T*S EENTRO = 0.55372782
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1803: real time 0.1802
SETDIJ: cpu time 0.0570: real time 0.0570
EDDAV: cpu time 106.4043: real time 106.4552
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.5118: real time 0.5174
MIXING: cpu time 0.0527: real time 0.0527
--------------------------------------------
LOOP: cpu time 107.2130: real time 107.2698
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.1349510E+11 (-0.9073063E+09)
number of electron 836.0944167 magnetization
augmentation part -56.5491617 magnetization
Broyden mixing:
rms(total) = 0.49195E+03 rms(broyden)= 0.49194E+03
rms(prec ) = 0.51707E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1840
1.9701 0.6882 0.6548 0.6548 0.3904 0.3904 0.3812 0.3499 0.2902 0.2902
0.2346 0.1809 0.1420 0.1157 0.1190 0.1190 0.0777 0.0586 0.0493 0.0493
0.0415 0.0415 0.0374 0.0374 0.0441 0.0441 0.0249 0.0249 0.0303 0.0212
0.0212 0.0224 0.0224 0.0210 0.0125 0.0125 0.0116 0.0083 0.0143 0.0117
0.0085 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611580.87140804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5729.26122816
PAW double counting = 1142039.82003441 -1140389.56961160
entropy T*S EENTRO = 0.56367913
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1453: real time 0.1453
SETDIJ: cpu time 0.0505: real time 0.0505
EDDAV: cpu time 106.3992: real time 106.4765
DOS: cpu time 0.0431: real time 0.0431
CHARGE: cpu time 0.5209: real time 0.5223
MIXING: cpu time 0.0601: real time 0.0601
--------------------------------------------
LOOP: cpu time 107.2196: real time 107.2982
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.6350913E+10 (-0.1674617E+11)
number of electron 897.6623601 magnetization
augmentation part -66.9547105 magnetization
Broyden mixing:
rms(total) = 0.52001E+03 rms(broyden)= 0.52001E+03
rms(prec ) = 0.54699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1800
1.9713 0.6882 0.6549 0.6549 0.3901 0.3901 0.3794 0.3521 0.2907 0.2907
0.2341 0.1809 0.1420 0.1158 0.1191 0.1191 0.0784 0.0584 0.0493 0.0493
0.0417 0.0417 0.0440 0.0440 0.0374 0.0374 0.0250 0.0250 0.0303 0.0212
0.0212 0.0225 0.0225 0.0206 0.0125 0.0125 0.0107 0.0089 0.0089 0.0143
0.0117 0.0066 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611507.43567804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5658.29722939
PAW double counting = 1141121.19317225 -1139447.00794361
entropy T*S EENTRO = 0.65215880
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1791: real time 0.1791
SETDIJ: cpu time 0.0722: real time 0.0722
EDDAV: cpu time 108.4547: real time 108.5078
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.5088: real time 0.5143
MIXING: cpu time 0.0670: real time 0.0670
--------------------------------------------
LOOP: cpu time 109.2871: real time 109.3456
eigenvalue-minimisations : 10512
total energy-change (2. order) : 0.1313888E+11 (-0.1212139E+10)
number of electron 857.1918364 magnetization
augmentation part -64.7052881 magnetization
Broyden mixing:
rms(total) = 0.49852E+03 rms(broyden)= 0.49852E+03
rms(prec ) = 0.52482E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1760
1.9635 0.6880 0.6539 0.6539 0.3911 0.3911 0.3709 0.3709 0.2872 0.2872
0.2246 0.1827 0.1504 0.1151 0.1159 0.1159 0.0816 0.0571 0.0502 0.0502
0.0421 0.0421 0.0388 0.0388 0.0436 0.0436 0.0244 0.0244 0.0304 0.0212
0.0212 0.0226 0.0226 0.0185 0.0136 0.0136 0.0125 0.0125 0.0104 0.0035
0.0143 0.0117 0.0065 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611516.01945129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5768.04653727
PAW double counting = 1148046.69815322 -1146401.46204148
entropy T*S EENTRO = 0.74742953
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.2390: real time 0.2389
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 107.4848: real time 107.5415
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5429: real time 0.5527
MIXING: cpu time 0.0573: real time 0.0572
--------------------------------------------
LOOP: cpu time 108.3777: real time 108.4441
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.5750053E+10 (-0.7175580E+10)
number of electron 883.5679723 magnetization
augmentation part -68.6980428 magnetization
Broyden mixing:
rms(total) = 0.53131E+03 rms(broyden)= 0.53131E+03
rms(prec ) = 0.55681E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1124
0.8229 0.5456 0.5456 0.3664 0.3278 0.3278 0.3094 0.1936 0.0811 0.0811
0.0759 0.0759 0.0491 0.0491 0.0465 0.0465 0.0454 0.0454 0.0438 0.0438
0.0351 0.0351 0.0318 0.0310 0.0274 0.0274 0.0208 0.0208 0.0181 0.0181
0.0129 0.0129 0.0184 0.0139 0.0035 0.0142 0.0119 0.0067 0.0067 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -611338.41166141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5689.42604679
PAW double counting = 1141556.87936838 -1139905.57351502
entropy T*S EENTRO = 0.61941169
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1299: real time 0.1299
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 88.9356: real time 89.0160
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.4951: real time 0.5048
MIXING: cpu time 0.0573: real time 0.0572
--------------------------------------------
LOOP: cpu time 89.6768: real time 89.7668
eigenvalue-minimisations : 8112
total energy-change (2. order) : 0.7924229E+10 (-0.3607470E+10)
number of electron 883.9722419 magnetization
augmentation part -64.0899387 magnetization
Broyden mixing:
rms(total) = 0.55333E+03 rms(broyden)= 0.55333E+03
rms(prec ) = 0.57973E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1406
1.6542 0.5972 0.5972 0.3152 0.3708 0.3708 0.2984 0.2984 0.1933 0.0806
0.0806 0.0801 0.0801 0.0508 0.0508 0.0453 0.0453 0.0454 0.0454 0.0435
0.0435 0.0363 0.0363 0.0313 0.0310 0.0284 0.0284 0.0202 0.0202 0.0202
0.0202 0.0185 0.0126 0.0126 0.0133 0.0035 0.0142 0.0118 0.0055 0.0055
0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -613366.83722059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5693.06904292
PAW double counting = 1250595.33372919 -1249096.30181117
entropy T*S EENTRO = 3.10748382
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1444: real time 0.1444
SETDIJ: cpu time 0.0520: real time 0.0520
EDDAV: cpu time 86.2423: real time 86.2983
DOS: cpu time 0.0069: real time 0.0068
CHARGE: cpu time 0.5060: real time 0.5149
MIXING: cpu time 0.0570: real time 0.0570
--------------------------------------------
LOOP: cpu time 87.0090: real time 87.0739
eigenvalue-minimisations : 7728
total energy-change (2. order) :-0.3925442E+10 (-0.6400082E+10)
number of electron 871.0848949 magnetization
augmentation part -71.2924414 magnetization
Broyden mixing:
rms(total) = 0.54304E+03 rms(broyden)= 0.54304E+03
rms(prec ) = 0.57011E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1550
1.9491 0.6209 0.6209 0.4036 0.4036 0.3024 0.3279 0.3279 0.2885 0.1934
0.0823 0.0823 0.0796 0.0796 0.0506 0.0506 0.0457 0.0457 0.0451 0.0451
0.0436 0.0436 0.0363 0.0363 0.0305 0.0309 0.0284 0.0284 0.0203 0.0203
0.0202 0.0202 0.0185 0.0125 0.0125 0.0133 0.0036 0.0142 0.0118 0.0055
0.0055 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616417.78868079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5731.83933894
PAW double counting = 1438656.22268194 -1437174.57745303
entropy T*S EENTRO = 8.02918968
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1306: real time 0.1306
SETDIJ: cpu time 0.0483: real time 0.0482
EDDAV: cpu time 89.2273: real time 89.2936
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.5039: real time 0.5132
MIXING: cpu time 0.0549: real time 0.0549
--------------------------------------------
LOOP: cpu time 89.9701: real time 90.0456
eigenvalue-minimisations : 8088
total energy-change (2. order) :-0.3337857E+11 (-0.3227915E+11)
number of electron 876.8258834 magnetization
augmentation part -58.3639077 magnetization
Broyden mixing:
rms(total) = 0.53630E+03 rms(broyden)= 0.53630E+03
rms(prec ) = 0.56348E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1523
1.9349 0.6226 0.6226 0.4053 0.4053 0.2907 0.3224 0.3224 0.2845 0.1936
0.0948 0.0852 0.0852 0.0674 0.0674 0.0500 0.0500 0.0439 0.0439 0.0435
0.0435 0.0450 0.0450 0.0369 0.0369 0.0304 0.0337 0.0283 0.0283 0.0206
0.0206 0.0203 0.0203 0.0185 0.0123 0.0123 0.0134 0.0039 0.0147 0.0119
0.0054 0.0054 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -617787.67762939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5717.76242585
PAW double counting = 1548441.11493621 -1546977.98439629
entropy T*S EENTRO = 7.79654035
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1365: real time 0.1365
SETDIJ: cpu time 0.0485: real time 0.0485
EDDAV: cpu time 87.3049: real time 87.3576
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5105: real time 0.5173
MIXING: cpu time 0.0554: real time 0.0553
--------------------------------------------
LOOP: cpu time 88.0602: real time 88.1197
eigenvalue-minimisations : 8008
total energy-change (2. order) : 0.2005379E+11 (-0.1911131E+11)
number of electron 928.3089062 magnetization
augmentation part -88.1271225 magnetization
Broyden mixing:
rms(total) = 0.59068E+03 rms(broyden)= 0.59067E+03
rms(prec ) = 0.61734E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1557
2.0647 0.6323 0.6323 0.4270 0.4270 0.3023 0.2884 0.2707 0.2707 0.1961
0.1359 0.1359 0.0823 0.0823 0.0910 0.0615 0.0499 0.0499 0.0462 0.0462
0.0454 0.0454 0.0432 0.0432 0.0362 0.0362 0.0313 0.0326 0.0294 0.0294
0.0206 0.0206 0.0196 0.0196 0.0185 0.0126 0.0126 0.0131 0.0034 0.0140
0.0119 0.0056 0.0056 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -617862.40052882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5730.28149936
PAW double counting = 1548092.83369577 -1546621.45991927
entropy T*S EENTRO = 7.57109514
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1310: real time 0.1310
SETDIJ: cpu time 0.0581: real time 0.0581
EDDAV: cpu time 90.4811: real time 90.5322
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.5137: real time 0.5198
MIXING: cpu time 0.0563: real time 0.0563
--------------------------------------------
LOOP: cpu time 91.2448: real time 91.3019
eigenvalue-minimisations : 8264
total energy-change (2. order) : 0.1399183E+11 (-0.3767622E+10)
number of electron 869.1022031 magnetization
augmentation part -89.4212039 magnetization
Broyden mixing:
rms(total) = 0.55599E+03 rms(broyden)= 0.55598E+03
rms(prec ) = 0.58089E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1244
2.0058 0.6602 0.4220 0.2637 0.2120 0.2120 0.0965 0.0965 0.0741 0.0740
0.0740 0.0612 0.0612 0.0549 0.0409 0.0406 0.0406 0.0372 0.0372 0.0369
0.0369 0.0372 0.0372 0.0258 0.0249 0.0249 0.0221 0.0221 0.0173 0.0173
0.0189 0.0126 0.0120 0.0120 0.0144 0.0144 0.0017 0.0093 0.0063 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616636.69412864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5834.85575243
PAW double counting = 1589783.47363217 -1588290.60486281
entropy T*S EENTRO = 7.38039802
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1261: real time 0.1261
SETDIJ: cpu time 0.0484: real time 0.0483
EDDAV: cpu time 86.4986: real time 86.5495
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5130: real time 0.5189
MIXING: cpu time 0.0525: real time 0.0525
--------------------------------------------
LOOP: cpu time 87.2436: real time 87.3003
eigenvalue-minimisations : 7856
total energy-change (2. order) :-0.5948114E+10 (-0.4201756E+10)
number of electron 826.1395864 magnetization
augmentation part -95.7248312 magnetization
Broyden mixing:
rms(total) = 0.53806E+03 rms(broyden)= 0.53806E+03
rms(prec ) = 0.56191E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
1.9947 1.0242 0.4133 0.4133 0.2676 0.1953 0.1572 0.0967 0.0967 0.0843
0.0731 0.0731 0.0713 0.0534 0.0607 0.0423 0.0408 0.0408 0.0356 0.0356
0.0371 0.0371 0.0374 0.0374 0.0255 0.0249 0.0249 0.0215 0.0215 0.0174
0.0174 0.0195 0.0123 0.0118 0.0118 0.0141 0.0141 0.0017 0.0091 0.0064
0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -617261.75056796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5618.97375608
PAW double counting = 1237276.85999729 -1235866.73066814
entropy T*S EENTRO = 7.54559505
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1353: real time 0.1352
SETDIJ: cpu time 0.0714: real time 0.0714
EDDAV: cpu time 88.0883: real time 88.1442
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.5173: real time 0.5217
MIXING: cpu time 0.0549: real time 0.0549
--------------------------------------------
LOOP: cpu time 88.8729: real time 88.9331
eigenvalue-minimisations : 7968
total energy-change (2. order) :-0.3407047E+10 (-0.1346904E+11)
number of electron 919.1559968 magnetization
augmentation part -98.0161285 magnetization
Broyden mixing:
rms(total) = 0.60639E+03 rms(broyden)= 0.60638E+03
rms(prec ) = 0.63067E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1543
2.0898 1.5133 0.3853 0.3853 0.3717 0.2670 0.1801 0.0880 0.0934 0.0934
0.0793 0.0793 0.0758 0.0758 0.0541 0.0513 0.0441 0.0434 0.0434 0.0374
0.0374 0.0350 0.0350 0.0295 0.0295 0.0257 0.0253 0.0253 0.0212 0.0212
0.0198 0.0181 0.0181 0.0121 0.0118 0.0118 0.0157 0.0016 0.0124 0.0074
0.0074 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616849.01998068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5512.51526281
PAW double counting = 1197164.83769643 -1195763.07897075
entropy T*S EENTRO = 7.21043981
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1574: real time 0.1573
SETDIJ: cpu time 0.0491: real time 0.0491
EDDAV: cpu time 90.0606: real time 90.1125
DOS: cpu time 0.0073: real time 0.0073
CHARGE: cpu time 0.4889: real time 0.4981
MIXING: cpu time 0.0589: real time 0.0588
--------------------------------------------
LOOP: cpu time 90.8227: real time 90.8835
eigenvalue-minimisations : 8176
total energy-change (2. order) : 0.8865490E+10 (-0.4349872E+10)
number of electron 906.0135283 magnetization
augmentation part -83.5853898 magnetization
Broyden mixing:
rms(total) = 0.54577E+03 rms(broyden)= 0.54577E+03
rms(prec ) = 0.57148E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1562
2.0977 1.5546 0.3782 0.3782 0.3499 0.2601 0.2106 0.1374 0.1374 0.0930
0.0937 0.0937 0.0732 0.0732 0.0648 0.0648 0.0509 0.0435 0.0406 0.0406
0.0366 0.0366 0.0362 0.0362 0.0371 0.0371 0.0257 0.0248 0.0248 0.0218
0.0218 0.0172 0.0172 0.0194 0.0124 0.0117 0.0117 0.0143 0.0143 0.0017
0.0093 0.0064 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616904.57892528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5704.07486142
PAW double counting = 1196386.09930455 -1194979.71039156
entropy T*S EENTRO = 6.29196165
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.2862: real time 0.2861
SETDIJ: cpu time 0.0511: real time 0.0511
EDDAV: cpu time 89.7596: real time 89.8207
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6352: real time 0.6435
MIXING: cpu time 0.0707: real time 0.0706
--------------------------------------------
LOOP: cpu time 90.8077: real time 90.8769
eigenvalue-minimisations : 8376
total energy-change (2. order) :-0.2838891E+11 (-0.2726082E+11)
number of electron 927.2490846 magnetization
augmentation part -81.8546380 magnetization
Broyden mixing:
rms(total) = 0.58767E+03 rms(broyden)= 0.58766E+03
rms(prec ) = 0.61161E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1577
2.1016 1.5730 0.3872 0.3872 0.3471 0.2665 0.1725 0.1725 0.1798 0.1188
0.0954 0.0928 0.0928 0.0796 0.0796 0.0660 0.0660 0.0508 0.0485 0.0427
0.0427 0.0338 0.0338 0.0360 0.0360 0.0365 0.0365 0.0258 0.0252 0.0252
0.0218 0.0218 0.0174 0.0174 0.0194 0.0123 0.0117 0.0117 0.0143 0.0143
0.0017 0.0091 0.0061 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616808.48450240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5678.81668821
PAW double counting = 1172045.26952879 -1170632.61607606
entropy T*S EENTRO = 3.37463145
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1770: real time 0.1769
SETDIJ: cpu time 0.2739: real time 0.2738
EDDAV: cpu time 77.8996: real time 77.9851
DOS: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 78.3549: real time 78.4402
eigenvalue-minimisations : 8016
total energy-change (2. order) : 0.3357265E+11 (-0.3407203E+10)
number of electron 927.2490846 magnetization
augmentation part -81.8546380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 436585.32193008
-Hartree energ DENC = -616835.54211758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5721.25750030
PAW double counting = 1189202.06616446 -1187815.15051021
entropy T*S EENTRO = 1.34771559
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -75.8622 2 -88.3294 3 -72.7269 4 -71.0280 5 -67.6436
6 -76.0086 7 -77.1669 8 -80.8926 9 -68.6599 10 -87.7833
11 -85.3977 12 -67.6454 13 -81.2674 14 -87.0967 15 -71.8602
16 -70.6033 17 -67.3130 18 -79.7538 19 -83.3578 20 -72.1980
21 -68.8603 22 -95.6974 23 -88.9622 24 -69.1507 25 -80.7565
26 -71.6514 27 -73.6701 28 -70.0605 29 -71.2793 30 -79.3731
31 -91.9151 32 -72.7622 33 -75.3112 34 -96.0957 35 -79.9666
36 -62.4276 37 -76.2266 38-155.6636 39 -74.2872 40 -69.4849
41 -70.7841 42 -83.2731 43 -77.9677 44 -79.8081 45 -74.9329
46 -79.7233 47 -92.5417 48 -63.9869 49 -81.9521 50 -95.7865
51 -72.9558 52 -71.7437 53 -72.4764 54 -71.1580 55 -96.9227
56 -80.8220 57 -79.2752 58 -89.1241 59 -97.7940 60 -79.4100
61 -78.5221 62 -90.6656 63 -73.4037 64 -71.9089 65 -85.9260
66 -78.9595 67 -93.5587 68 -76.6301 69 -84.3183 70 -91.5302
71 -91.9418 72 -75.5632 73 -80.2592 74 -75.6278 75 -75.2265
76 -78.1180 77 -55.8683 78 -77.0363 79 -97.1131 80 -56.5880
81 -71.8003 82 -65.9621 83 -89.1193 84 -57.3592 85 -78.7618
86-155.0349 87 -75.1280 88 -71.2565 89 -68.7446 90 -75.6310
91 -95.5636 92 -78.4114 93 -75.4705 94 -64.0339 95 -85.9264
96 -57.4625 97 -83.8661 98 -93.7696 99 -72.2551 100 -68.8609
101 -74.1178 102 -79.1196 103 -82.0293 104 -78.5503 105 -80.5039
106 -95.6001 107 -91.4710 108 -61.0108 109-105.9637
E-fermi : 0.4931 XC(G=0): -6.3431 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
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14 ********** 2.00000
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242 -0.1657 2.00003
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247 -0.1561 2.00004
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249 -0.1535 2.00005
250 -0.1526 2.00005
251 -0.1495 2.00005
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255 -0.1441 2.00006
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257 -0.1401 2.00007
258 -0.1380 2.00008
259 -0.1362 2.00008
260 -0.1354 2.00008
261 -0.1341 2.00009
262 -0.1323 2.00009
263 -0.1312 2.00009
264 -0.1308 2.00009
265 -0.1282 2.00010
266 -0.1257 2.00011
267 -0.1249 2.00011
268 -0.1234 2.00012
269 -0.1222 2.00012
270 -0.1204 2.00013
271 -0.1191 2.00013
272 -0.1171 2.00014
273 -0.1164 2.00014
274 -0.1145 2.00015
275 -0.1131 2.00016
276 -0.1125 2.00016
277 -0.1116 2.00016
278 -0.1109 2.00017
279 -0.1086 2.00018
280 -0.1079 2.00018
281 -0.1064 2.00019
282 -0.1049 2.00020
283 -0.1038 2.00020
284 -0.1024 2.00021
285 -0.1013 2.00022
286 -0.1005 2.00022
287 -0.0991 2.00023
288 -0.0975 2.00024
289 -0.0959 2.00025
290 -0.0949 2.00026
291 -0.0946 2.00026
292 -0.0935 2.00027
293 -0.0923 2.00028
294 -0.0909 2.00029
295 -0.0896 2.00030
296 -0.0891 2.00030
297 -0.0880 2.00031
298 -0.0869 2.00032
299 -0.0861 2.00033
300 -0.0847 2.00034
301 -0.0840 2.00035
302 -0.0832 2.00036
303 -0.0818 2.00037
304 -0.0814 2.00037
305 -0.0798 2.00039
306 -0.0792 2.00040
307 -0.0788 2.00040
308 -0.0772 2.00042
309 -0.0765 2.00043
310 -0.0758 2.00043
311 -0.0755 2.00044
312 -0.0742 2.00045
313 -0.0732 2.00046
314 -0.0722 2.00048
315 -0.0718 2.00048
316 -0.0712 2.00049
317 -0.0706 2.00050
318 -0.0697 2.00051
319 -0.0692 2.00051
320 -0.0677 2.00054
321 -0.0672 2.00054
322 -0.0664 2.00055
323 -0.0654 2.00057
324 -0.0643 2.00058
325 -0.0637 2.00059
326 -0.0629 2.00060
327 -0.0623 2.00061
328 -0.0622 2.00062
329 -0.0612 2.00063
330 -0.0603 2.00065
331 -0.0598 2.00065
332 -0.0590 2.00067
333 -0.0584 2.00068
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 0.4522: real time 0.4570
FORLOC: cpu time 0.2879: real time 0.2878
FORNL : cpu time 9.8929: real time 9.8922
STRESS: cpu time 30.9108: real time 30.9437
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 8368 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------