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 16:14:32
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- 67 2.58 104 2.71 80 2.71 32 2.71 8 2.71
2 0.379 0.255 0.672- 10 1.33 59 1.88 47 1.95 46 1.98 14 2.72 6 2.88 86 2.93
3 0.083 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.249 0.251 0.472- 41 2.71 5 2.71 53 2.71 17 2.71 39 2.71 51 2.71 3 2.71 15 2.71
5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 84 2.71 36 2.71 12 2.71
6 0.249 0.251 0.581- 39 2.71 3 2.71 51 2.71 15 2.71 47 2.71 11 2.71 59 2.71 23 2.71
2 2.88
7 0.412 0.744 0.692- 71 1.63 22 2.15 58 2.20 34 2.23 70 2.28
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 1.33 14 2.27 47 2.71 11 2.71 59 2.71 23 2.71
11 0.083 0.084 0.636- 50 1.56 106 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 91 2.75
14 0.301 0.402 0.749- 10 2.27 22 2.47 2 2.72 38 2.97
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.249 0.584 0.472- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.976 0.206 0.978- 79 0.39 43 2.06 31 2.31
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- 7 2.15 38 2.38 14 2.47 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
38 2.95
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 67 2.73
26 0.637 0.765 0.020- 109 2.08
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 0.820 0.368 0.946- 43 0.37 74 1.18 19 2.31 79 2.46
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- 7 2.23 47 2.71 11 2.71 71 2.71 35 2.71
35 0.083 0.751 0.636- 98 2.01 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 0.027 0.545 0.727- 94 1.55 22 2.38 23 2.95 14 2.97
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 0.816 0.334 0.952- 31 0.37 74 1.45 19 2.06 79 2.18
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- 86 1.53 2 1.98 47 2.71 59 2.71 83 2.71 95 2.71
47 0.416 0.084 0.636- 2 1.95 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 0.949 0.057 0.667- 106 1.51 11 1.56 82 1.96 83 2.10 102 2.81 98 3.01 78 3.08
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 0.073 0.746 0.879-
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 2.20 59 2.71 71 2.71 95 2.71 107 2.71
59 0.416 0.417 0.636- 2 1.88 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 0.782 0.894 0.747- 106 2.08 70 2.50 86 2.91
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 0.189 0.931 0.135- 1 2.58 25 2.73
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- 7 2.28 86 2.47 62 2.50 47 2.71 83 2.71 71 2.71 107 2.71
71 0.416 0.751 0.636- 7 1.63 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 91 3.12
74 0.761 0.408 0.912- 31 1.18 43 1.45
75 0.749 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
50 3.08
79 0.957 0.169 0.979- 19 0.39 43 2.18 31 2.46
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- 50 1.96 11 2.71 23 2.71 83 2.71 95 2.71
83 0.749 0.084 0.636- 50 2.10 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71
42 2.71 86 3.07
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- 91 1.81 92 2.71 56 2.71 80 2.71 44 2.71
86 0.612 0.148 0.730- 46 1.53 70 2.47 62 2.91 2 2.93 83 3.07
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- 98 2.64 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 35 2.71 95 2.71
107 2.71
91 0.843 0.360 0.149- 85 1.81 13 2.75 73 3.12
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- 38 1.55 98 1.89 23 2.71 95 2.71 35 2.71 107 2.71
95 0.749 0.417 0.636- 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.201- 92 2.71 56 2.71 104 2.71 68 2.71
98 0.876 0.748 0.654- 107 1.31 94 1.89 106 1.93 35 2.01 90 2.64 102 2.66 50 3.01
99 0.749 0.751 0.527- 90 2.71 54 2.71 102 2.71 66 2.71 88 2.71 100 2.71 52 2.71 64 2.71
100 0.916 0.917 0.472- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 88 2.71 52 2.71 100 2.71 64 2.71 96 2.71 60 2.71 108 2.71 72 2.71
102 0.916 0.917 0.581- 98 2.66 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71
107 2.71 50 2.81
103 0.410 0.082 0.889-
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- 50 1.51 98 1.93 62 2.08 11 2.71 83 2.71 35 2.71 107 2.71
107 0.749 0.751 0.636- 98 1.31 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 0.419 0.775 0.008- 26 2.08
-----------------------------------------------------------------------------
| |
| 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
0.379149540 0.255084760 0.671940600
0.082567770 0.084088660 0.526856580
0.249234440 0.250755330 0.472465160
0.082567770 0.084088660 0.418073750
0.249234440 0.250755330 0.581247990
0.411877700 0.744386660 0.692308200
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
0.300594180 0.401625750 0.749443980
0.082567770 0.417422000 0.526856580
0.249234440 0.584088660 0.472465160
0.082567770 0.417422000 0.418073750
0.249234440 0.584088660 0.581247990
0.976174390 0.205813010 0.978027620
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
0.637243320 0.765316000 0.020421190
0.082567770 0.750755330 0.526856580
0.249234440 0.917422000 0.472465160
0.082567770 0.750755330 0.418073750
0.249234440 0.917422000 0.581247990
0.819585210 0.367890610 0.945969820
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
0.026966070 0.544564570 0.727471730
0.415901110 0.084088660 0.526856580
0.582567770 0.250755330 0.472465160
0.415901110 0.084088660 0.418073750
0.582567770 0.250755330 0.581247990
0.816039490 0.334058980 0.952346250
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
0.949193190 0.057335770 0.666927690
0.415901110 0.417422000 0.526856580
0.582567770 0.584088660 0.472465160
0.415901110 0.417422000 0.418073750
0.582567770 0.584088660 0.581247990
0.072717310 0.746146060 0.878658660
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
0.782157400 0.894252710 0.747164130
0.415901110 0.750755330 0.526856580
0.582567770 0.917422000 0.472465160
0.415901110 0.750755330 0.418073750
0.582567770 0.917422000 0.581247990
0.189068380 0.930917630 0.134549090
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
0.761108490 0.408212940 0.912117810
0.749234440 0.084088660 0.526856580
0.915901110 0.250755330 0.472465160
0.749234440 0.084088660 0.418073750
0.915901110 0.250755330 0.581247990
0.956579660 0.169393670 0.979246670
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
0.611972150 0.147865200 0.730048180
0.749234440 0.417422000 0.526856580
0.915901110 0.584088660 0.472465160
0.749234440 0.417422000 0.418073750
0.915901110 0.584088660 0.581247990
0.843264740 0.360122650 0.148868380
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
0.876135320 0.748239410 0.654378830
0.749234440 0.750755330 0.526856580
0.915901110 0.917422000 0.472465160
0.749234440 0.750755330 0.418073750
0.915901110 0.917422000 0.581247990
0.409535820 0.082028820 0.889266870
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
0.419228610 0.775222760 0.007517090
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
0.37914954 0.25508476 0.67194060
0.08256777 0.08408866 0.52685658
0.24923444 0.25075533 0.47246516
0.08256777 0.08408866 0.41807375
0.24923444 0.25075533 0.58124799
0.41187770 0.74438666 0.69230820
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
0.30059418 0.40162575 0.74944398
0.08256777 0.41742200 0.52685658
0.24923444 0.58408866 0.47246516
0.08256777 0.41742200 0.41807375
0.24923444 0.58408866 0.58124799
0.97617439 0.20581301 0.97802762
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
0.63724332 0.76531600 0.02042119
0.08256777 0.75075533 0.52685658
0.24923444 0.91742200 0.47246516
0.08256777 0.75075533 0.41807375
0.24923444 0.91742200 0.58124799
0.81958521 0.36789061 0.94596982
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
0.02696607 0.54456457 0.72747173
0.41590111 0.08408866 0.52685658
0.58256777 0.25075533 0.47246516
0.41590111 0.08408866 0.41807375
0.58256777 0.25075533 0.58124799
0.81603949 0.33405898 0.95234625
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
0.94919319 0.05733577 0.66692769
0.41590111 0.41742200 0.52685658
0.58256777 0.58408866 0.47246516
0.41590111 0.41742200 0.41807375
0.58256777 0.58408866 0.58124799
0.07271731 0.74614606 0.87865866
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
0.78215740 0.89425271 0.74716413
0.41590111 0.75075533 0.52685658
0.58256777 0.91742200 0.47246516
0.41590111 0.75075533 0.41807375
0.58256777 0.91742200 0.58124799
0.18906838 0.93091763 0.13454909
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
0.76110849 0.40821294 0.91211781
0.74923444 0.08408866 0.52685658
0.91590111 0.25075533 0.47246516
0.74923444 0.08408866 0.41807375
0.91590111 0.25075533 0.58124799
0.95657966 0.16939367 0.97924667
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
0.61197215 0.14786520 0.73004818
0.74923444 0.41742200 0.52685658
0.91590111 0.58408866 0.47246516
0.74923444 0.41742200 0.41807375
0.91590111 0.58408866 0.58124799
0.84326474 0.36012265 0.14886838
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
0.87613532 0.74823941 0.65437883
0.74923444 0.75075533 0.52685658
0.91590111 0.91742200 0.47246516
0.74923444 0.75075533 0.41807375
0.91590111 0.91742200 0.58124799
0.40953582 0.08202882 0.88926687
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
0.41922861 0.77522276 0.00751709
position of ions in cartesian coordinates (Angst):
0.77586126 0.79015255 5.77318132
3.56273932 2.39694476 19.34738728
0.77586126 0.79015255 15.16993956
2.34197129 2.35626258 13.60383109
0.77586126 0.79015255 12.03772291
2.34197129 2.35626258 16.73604775
3.87027471 6.99474835 19.93383770
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
2.82458131 3.77394062 21.57896535
0.77586126 3.92237261 15.16993956
2.34197129 5.48848255 13.60383109
0.77586126 3.92237261 12.03772291
2.34197129 5.48848255 16.73604775
9.17277884 1.93395488 28.16064267
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
5.98795882 7.19141424 0.58799345
0.77586126 7.05459258 15.16993956
2.34197129 8.62070261 13.60383109
0.77586126 7.05459258 12.03772291
2.34197129 8.62070261 16.73604775
7.70136356 3.45694298 27.23759282
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
0.25339099 5.11708811 20.94631176
3.90808132 0.79015255 15.16993956
5.47419126 2.35626258 13.60383109
3.90808132 0.79015255 12.03772291
5.47419126 2.35626258 16.73604775
7.66804563 3.13903866 27.42119128
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
8.91924568 0.53876474 19.20304906
3.90808132 3.92237261 15.16993956
5.47419126 5.48848255 13.60383109
3.90808132 3.92237261 12.03772291
5.47419126 5.48848255 16.73604775
0.68329984 7.01128084 25.29948239
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
7.34966715 8.40298867 21.51332094
3.90808132 7.05459258 15.16993956
5.47419126 8.62070261 13.60383109
3.90808132 7.05459258 12.03772291
5.47419126 8.62070261 16.73604775
1.77661128 8.74751646 3.87411231
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
7.15187770 3.83583820 26.26288174
7.04030129 0.79015255 15.16993956
8.60641132 2.35626258 13.60383109
7.04030129 0.79015255 12.03772291
8.60641132 2.35626258 16.73604775
8.98865383 1.59173472 28.19574314
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
5.75049422 1.38943901 21.02049626
7.04030129 3.92237261 15.16993956
8.60641132 5.48848255 13.60383109
7.04030129 3.92237261 12.03772291
8.60641132 5.48848255 16.73604775
7.92387205 3.38395010 4.28641193
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
8.23274572 7.03095133 18.84172597
7.04030129 7.05459258 15.16993956
8.60641132 8.62070261 13.60383109
7.04030129 7.05459258 12.03772291
8.60641132 8.62070261 16.73604775
3.84826886 0.77079693 25.60492777
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
3.93934871 7.28450470 0.21644183
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 435991. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22838. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1202
Maximum index for augmentation-charges 631 (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 0.0304: real time 0.0303
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6061: real time 0.6059
SETDIJ: cpu time 0.1059: real time 0.1059
EDDAV: cpu time 144.9855: real time 145.0618
DOS: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 145.7061: real time 145.7821
eigenvalue-minimisations : 9280
total energy-change (2. order) : 0.2147410E+05 (-0.7249004E+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 = 417771.88374502
-Hartree energ DENC = -602381.05043374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7347.50310576
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01866031
eigenvalues EBANDS = -14809.79300047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21474.10278055 eV
energy without entropy = 21474.08412024 energy(sigma->0) = 21474.09656045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 108.7752: real time 108.8507
DOS: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 108.7801: real time 108.8556
eigenvalue-minimisations : 7976
total energy-change (2. order) :-0.1391519E+05 (-0.1338572E+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 = 417771.88374502
-Hartree energ DENC = -602381.05043374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7347.50310576
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01218345
eigenvalues EBANDS = -28724.97430979
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7558.91499437 eV
energy without entropy = 7558.90281091 energy(sigma->0) = 7558.91093321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 118.1360: real time 118.1929
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 118.1394: real time 118.1963
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.7556546E+03 (-0.7146431E+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 = 417771.88374502
-Hartree energ DENC = -602381.05043374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7347.50310576
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01087077
eigenvalues EBANDS = -29480.60589888
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6803.26035105 eV
energy without entropy = 6803.27122182 energy(sigma->0) = 6803.26397464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 111.9460: real time 111.9977
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 111.9502: real time 112.0019
eigenvalue-minimisations : 9520
total energy-change (2. order) :-0.4072413E+02 (-0.3795174E+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 = 417771.88374502
-Hartree energ DENC = -602381.05043374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7347.50310576
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.07154999
eigenvalues EBANDS = -29521.26934960
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6762.53622112 eV
energy without entropy = 6762.60777111 energy(sigma->0) = 6762.56007111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 131.3751: real time 131.4425
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6579: real time 0.6651
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 132.0481: real time 132.1226
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.2548316E+01 (-0.2492817E+01)
number of electron 1526.0005016 magnetization
augmentation part 279.2940472 magnetization
Broyden mixing:
rms(total) = 0.16876E+03 rms(broyden)= 0.16875E+03
rms(prec ) = 0.16886E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -602381.05043374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7347.50310576
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.08056177
eigenvalues EBANDS = -29523.80865418
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6759.98790475 eV
energy without entropy = 6760.06846653 energy(sigma->0) = 6760.01475868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2236: real time 0.2235
SETDIJ: cpu time 0.0959: real time 0.0959
EDDAV: cpu time 137.9527: real time 138.0170
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.6569: real time 0.6633
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 138.9526: real time 139.0232
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.2442345E+04 (-0.1675433E+04)
number of electron 1526.0007198 magnetization
augmentation part 278.4083369 magnetization
Broyden mixing:
rms(total) = 0.96650E+02 rms(broyden)= 0.96648E+02
rms(prec ) = 0.10916E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
1.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -607991.35130392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7298.60247273
PAW double counting = 360784.51316657 -358955.15051558
entropy T*S EENTRO = 0.04288027
eigenvalues EBANDS = -26177.36919889
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4317.64325676 eV
energy without entropy = 4317.60037648 energy(sigma->0) = 4317.62896333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2747: real time 0.2747
SETDIJ: cpu time 0.0994: real time 0.0994
EDDAV: cpu time 146.6549: real time 146.7227
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.5586: real time 0.5659
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 147.6046: real time 147.6796
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.1199906E+06 (-0.1625638E+06)
number of electron 1526.0007220 magnetization
augmentation part 268.8225806 magnetization
Broyden mixing:
rms(total) = 0.30849E+03 rms(broyden)= 0.30849E+03
rms(prec ) = 0.33597E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
1.8365 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -558618.18155725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7282.12012605
PAW double counting = 660193.81788830 -658404.81138630
entropy T*S EENTRO = 0.01578091
eigenvalues EBANDS = -195484.31028660
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115672.99367932 eV
energy without entropy = -115673.00946023 energy(sigma->0) = -115672.99893962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2049: real time 0.2049
SETDIJ: cpu time 0.0993: real time 0.0992
EDDAV: cpu time 133.1181: real time 133.1633
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.5140: real time 0.5203
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 133.9481: real time 133.9996
eigenvalue-minimisations : 11440
total energy-change (2. order) : 0.4045889E+05 (-0.7210785E+04)
number of electron 1526.0008313 magnetization
augmentation part 299.4075540 magnetization
Broyden mixing:
rms(total) = 0.36072E+03 rms(broyden)= 0.36072E+03
rms(prec ) = 0.38416E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
1.8166 0.1474 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -558834.53493649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7199.64112878
PAW double counting = 708346.96781603 -706725.37800007
entropy T*S EENTRO = 0.02180730
eigenvalues EBANDS = -154559.18206249
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75214.10849138 eV
energy without entropy = -75214.13029867 energy(sigma->0) = -75214.11576048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1634: real time 0.1633
SETDIJ: cpu time 0.0576: real time 0.0576
EDDAV: cpu time 150.1645: real time 150.2041
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5332: real time 0.5396
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 150.9307: real time 150.9766
eigenvalue-minimisations : 13888
total energy-change (2. order) :-0.5590773E+04 (-0.1633772E+04)
number of electron 1526.0008164 magnetization
augmentation part 289.8214246 magnetization
Broyden mixing:
rms(total) = 0.43735E+03 rms(broyden)= 0.43735E+03
rms(prec ) = 0.45741E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
1.8332 0.1576 0.1539 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -555202.92822068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.99303611
PAW double counting = 690773.86538880 -689208.48832418
entropy T*S EENTRO = -0.03309439
eigenvalues EBANDS = -163713.64564570
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80804.88110447 eV
energy without entropy = -80804.84801009 energy(sigma->0) = -80804.87007301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1661: real time 0.1661
SETDIJ: cpu time 0.2280: real time 0.2280
EDDAV: cpu time 144.6600: real time 144.7180
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5169: real time 0.5227
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 145.5854: real time 145.6491
eigenvalue-minimisations : 13040
total energy-change (2. order) : 0.1026132E+05 (-0.3231121E+03)
number of electron 1526.0008006 magnetization
augmentation part 288.9800039 magnetization
Broyden mixing:
rms(total) = 0.42721E+03 rms(broyden)= 0.42721E+03
rms(prec ) = 0.44752E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
1.6975 0.5360 0.5360 0.2844 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -558455.69320988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7196.18177267
PAW double counting = 706846.08086854 -705247.37157588
entropy T*S EENTRO = -0.03130849
eigenvalues EBANDS = -150241.08260018
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70543.56029767 eV
energy without entropy = -70543.52898918 energy(sigma->0) = -70543.54986150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1691: real time 0.1691
SETDIJ: cpu time 0.0650: real time 0.0649
EDDAV: cpu time 143.9332: real time 144.0078
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5447: real time 0.5523
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 144.7272: real time 144.8094
eigenvalue-minimisations : 12416
total energy-change (2. order) : 0.7354294E+05 (-0.4421270E+05)
number of electron 1526.0009579 magnetization
augmentation part 363.3771234 magnetization
Broyden mixing:
rms(total) = 0.12590E+03 rms(broyden)= 0.12589E+03
rms(prec ) = 0.13447E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5667
1.6395 0.5773 0.5773 0.2306 0.2306 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -592894.20357635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7253.56158261
PAW double counting = 770100.22057363 -768259.67008996
entropy T*S EENTRO = -0.00005413
eigenvalues EBANDS = -42558.88633543
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2999.37785593 eV
energy without entropy = 2999.37791006 energy(sigma->0) = 2999.37787397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1753: real time 0.1753
SETDIJ: cpu time 0.0719: real time 0.0719
EDDAV: cpu time 122.6167: real time 122.7010
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.6722: real time 0.6794
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 123.5500: real time 123.6414
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.1114702E+04 (-0.6342314E+04)
number of electron 1526.0007790 magnetization
augmentation part 308.2718191 magnetization
Broyden mixing:
rms(total) = 0.12288E+03 rms(broyden)= 0.12288E+03
rms(prec ) = 0.12943E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6101
2.1853 0.5641 0.5641 0.2718 0.2718 0.2587 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -601535.49711968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7263.62382894
PAW double counting = 775327.91078244 -773468.64627190
entropy T*S EENTRO = 0.00940656
eigenvalues EBANDS = -35061.08086395
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1884.67551797 eV
energy without entropy = 1884.66611142 energy(sigma->0) = 1884.67238245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1821: real time 0.1821
SETDIJ: cpu time 0.2246: real time 0.2245
EDDAV: cpu time 113.4286: real time 113.4678
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5577: real time 0.5662
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 114.4099: real time 114.4576
eigenvalue-minimisations : 9404
total energy-change (2. order) :-0.3254780E+04 (-0.1210071E+04)
number of electron 1526.0008026 magnetization
augmentation part 313.1743811 magnetization
Broyden mixing:
rms(total) = 0.17818E+03 rms(broyden)= 0.17818E+03
rms(prec ) = 0.18593E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.5164 0.5526 0.5526 0.2929 0.2929 0.2875 0.1549 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -601065.83112628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7250.94847359
PAW double counting = 1046174.75255014 -1044307.21036400
entropy T*S EENTRO = 0.00261821
eigenvalues EBANDS = -38781.12237221
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1370.10446499 eV
energy without entropy = -1370.10708320 energy(sigma->0) = -1370.10533773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3118: real time 0.3119
SETDIJ: cpu time 0.0698: real time 0.0698
EDDAV: cpu time 116.5416: real time 116.5926
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.7458: real time 0.7538
MIXING: cpu time 0.0466: real time 0.0466
--------------------------------------------
LOOP: cpu time 117.7191: real time 117.7782
eigenvalue-minimisations : 9768
total energy-change (2. order) : 0.1601043E+04 (-0.1684752E+03)
number of electron 1526.0008050 magnetization
augmentation part 304.5127426 magnetization
Broyden mixing:
rms(total) = 0.18434E+03 rms(broyden)= 0.18434E+03
rms(prec ) = 0.18850E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.8325 0.5250 0.5250 0.4387 0.4387 0.3115 0.3115 0.2230 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599127.92721718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.10869397
PAW double counting = 1247049.32893936 -1245219.31548465
entropy T*S EENTRO = 0.07937660
eigenvalues EBANDS = -39065.69110430
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.93895936 eV
energy without entropy = 230.85958276 energy(sigma->0) = 230.91250049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3055: real time 0.3054
SETDIJ: cpu time 0.0551: real time 0.0551
EDDAV: cpu time 110.0512: real time 110.0901
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5604: real time 0.5655
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 110.9906: real time 111.0344
eigenvalue-minimisations : 8960
total energy-change (2. order) :-0.1145734E+04 (-0.5718978E+03)
number of electron 1526.0008381 magnetization
augmentation part 320.3795429 magnetization
Broyden mixing:
rms(total) = 0.13289E+03 rms(broyden)= 0.13289E+03
rms(prec ) = 0.14496E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
2.4841 0.5820 0.5820 0.5594 0.5594 0.3229 0.3229 0.2637 0.1566 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -594009.97561065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.59505468
PAW double counting = 1414406.02783727 -1412617.47105852
entropy T*S EENTRO = -0.04389197
eigenvalues EBANDS = -45266.28344012
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -914.79535374 eV
energy without entropy = -914.75146176 energy(sigma->0) = -914.78072308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1644: real time 0.1644
SETDIJ: cpu time 0.0678: real time 0.0677
EDDAV: cpu time 108.0574: real time 108.1032
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.5509: real time 0.5569
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 108.8597: real time 108.9114
eigenvalue-minimisations : 8848
total energy-change (2. order) : 0.3815635E+04 (-0.1002219E+03)
number of electron 1526.0008493 magnetization
augmentation part 325.7070003 magnetization
Broyden mixing:
rms(total) = 0.10712E+03 rms(broyden)= 0.10712E+03
rms(prec ) = 0.11564E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.5408 0.6297 0.6297 0.5648 0.5648 0.3695 0.3695 0.2717 0.2717 0.1958
0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -593305.21010553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.99436234
PAW double counting = 1329129.05568208 -1327370.82978038
entropy T*S EENTRO = -0.03148745
eigenvalues EBANDS = -42109.49522849
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2900.83919813 eV
energy without entropy = 2900.87068557 energy(sigma->0) = 2900.84969394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1542: real time 0.1542
SETDIJ: cpu time 0.0518: real time 0.0518
EDDAV: cpu time 104.3732: real time 104.4368
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.5608: real time 0.5697
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 105.1589: real time 105.2312
eigenvalue-minimisations : 8512
total energy-change (2. order) : 0.1072957E+04 (-0.5430722E+02)
number of electron 1526.0008295 magnetization
augmentation part 318.3377239 magnetization
Broyden mixing:
rms(total) = 0.11674E+03 rms(broyden)= 0.11674E+03
rms(prec ) = 0.12433E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
2.6134 0.6847 0.6847 0.5433 0.5433 0.3197 0.3197 0.3549 0.3549 0.3569
0.1558 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595909.89225308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.31216845
PAW double counting = 1319811.95169690 -1317981.36063353
entropy T*S EENTRO = -0.07219374
eigenvalues EBANDS = -38524.49867930
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3973.79586126 eV
energy without entropy = 3973.86805500 energy(sigma->0) = 3973.81992584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1524: real time 0.1524
SETDIJ: cpu time 0.0524: real time 0.0524
EDDAV: cpu time 106.3918: real time 106.4342
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7473: real time 0.7531
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 107.3649: real time 107.4129
eigenvalue-minimisations : 8784
total energy-change (2. order) : 0.1320060E+04 (-0.2999969E+02)
number of electron 1526.0008102 magnetization
augmentation part 311.4847981 magnetization
Broyden mixing:
rms(total) = 0.11828E+03 rms(broyden)= 0.11828E+03
rms(prec ) = 0.12308E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.7184 0.7593 0.7593 0.5247 0.5247 0.5537 0.3719 0.3719 0.3001 0.3001
0.2993 0.1558 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -597512.37630582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.62186032
PAW double counting = 1334213.05854625 -1332371.15769897
entropy T*S EENTRO = 0.05283926
eigenvalues EBANDS = -35613.69913233
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5293.85586426 eV
energy without entropy = 5293.80302501 energy(sigma->0) = 5293.83825118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1576: real time 0.1576
SETDIJ: cpu time 0.0510: real time 0.0509
EDDAV: cpu time 119.9815: real time 120.0259
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.8085: real time 0.8173
MIXING: cpu time 0.0252: real time 0.0252
--------------------------------------------
LOOP: cpu time 121.0320: real time 121.0852
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.2777148E+03 (-0.1319570E+03)
number of electron 1526.0008801 magnetization
augmentation part 310.0427634 magnetization
Broyden mixing:
rms(total) = 0.11222E+03 rms(broyden)= 0.11222E+03
rms(prec ) = 0.11783E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5752
2.3873 0.8647 0.8647 0.5497 0.5497 0.4451 0.4451 0.3442 0.3442 0.3166
0.3001 0.3001 0.1558 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -596411.86796425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.62639208
PAW double counting = 1363571.91362128 -1361727.55781704
entropy T*S EENTRO = 0.05331713
eigenvalues EBANDS = -36998.38222005
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5016.14108471 eV
energy without entropy = 5016.08776758 energy(sigma->0) = 5016.12331233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2097: real time 0.2097
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 124.0471: real time 124.1055
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5764: real time 0.5843
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 124.9426: real time 125.0088
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.5586158E+03 (-0.1164565E+04)
number of electron 1526.0010643 magnetization
augmentation part 297.4564200 magnetization
Broyden mixing:
rms(total) = 0.97017E+02 rms(broyden)= 0.97015E+02
rms(prec ) = 0.10149E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5620
2.4224 0.9290 0.9290 0.5507 0.5507 0.4623 0.4623 0.3529 0.3529 0.3017
0.3017 0.2394 0.2394 0.1559 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -596915.21278407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.60134486
PAW double counting = 1281533.97113292 -1279703.99999319
entropy T*S EENTRO = -0.01611594
eigenvalues EBANDS = -35917.94242031
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5574.75691984 eV
energy without entropy = 5574.77303577 energy(sigma->0) = 5574.76229182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1698: real time 0.1697
SETDIJ: cpu time 0.0632: real time 0.0632
EDDAV: cpu time 119.2959: real time 119.3493
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6406: real time 0.6573
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 120.1907: real time 120.2607
eigenvalue-minimisations : 10384
total energy-change (2. order) : 0.5917714E+03 (-0.3237512E+03)
number of electron 1525.9970750 magnetization
augmentation part 299.3842753 magnetization
Broyden mixing:
rms(total) = 0.73830E+02 rms(broyden)= 0.73828E+02
rms(prec ) = 0.75639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5525
2.1666 1.1229 1.1229 0.5712 0.5712 0.4568 0.4568 0.3768 0.3768 0.3047
0.3047 0.2654 0.2654 0.1901 0.1557 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595269.96328058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.38090399
PAW double counting = 1225652.76503730 -1223834.75647548
entropy T*S EENTRO = 0.00391679
eigenvalues EBANDS = -36963.25754212
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6166.52831547 eV
energy without entropy = 6166.52439867 energy(sigma->0) = 6166.52700987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1772: real time 0.1772
SETDIJ: cpu time 0.0551: real time 0.0551
EDDAV: cpu time 116.6552: real time 116.7357
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.6378: real time 0.6450
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 117.5497: real time 117.6372
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.2039844E+03 (-0.8718205E+02)
number of electron 1526.0021593 magnetization
augmentation part 296.7033717 magnetization
Broyden mixing:
rms(total) = 0.56087E+02 rms(broyden)= 0.56085E+02
rms(prec ) = 0.57796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5249
2.2391 1.0815 1.0815 0.5646 0.5646 0.4477 0.4477 0.3714 0.3714 0.2988
0.2988 0.2582 0.2582 0.1821 0.1560 0.1510 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595667.12172023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7222.35909485
PAW double counting = 1112962.36642797 -1111159.75761138
entropy T*S EENTRO = -0.06281143
eigenvalues EBANDS = -36345.62646038
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6370.51267497 eV
energy without entropy = 6370.57548640 energy(sigma->0) = 6370.53361211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1712: real time 0.1712
SETDIJ: cpu time 0.0569: real time 0.0569
EDDAV: cpu time 114.4906: real time 114.5435
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5652: real time 0.5727
MIXING: cpu time 0.0214: real time 0.0214
--------------------------------------------
LOOP: cpu time 115.3096: real time 115.3699
eigenvalue-minimisations : 9872
total energy-change (2. order) :-0.9750377E+01 (-0.1079101E+02)
number of electron 1526.0005990 magnetization
augmentation part 296.4319927 magnetization
Broyden mixing:
rms(total) = 0.57873E+02 rms(broyden)= 0.57873E+02
rms(prec ) = 0.59413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
2.2519 1.0800 1.0800 0.5623 0.5623 0.4436 0.4436 0.3686 0.3686 0.2964
0.2964 0.2652 0.2347 0.1841 0.1558 0.1409 0.1409 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595697.71841837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.96124304
PAW double counting = 1123443.99975939 -1121650.71914054
entropy T*S EENTRO = -0.08808525
eigenvalues EBANDS = -36312.02881575
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6360.76229809 eV
energy without entropy = 6360.85038335 energy(sigma->0) = 6360.79165984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1915: real time 0.1914
SETDIJ: cpu time 0.0753: real time 0.0753
EDDAV: cpu time 117.1479: real time 117.1991
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5562: real time 0.5631
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 117.9970: real time 118.0549
eigenvalue-minimisations : 9904
total energy-change (2. order) :-0.1202520E+02 (-0.1018328E+01)
number of electron 1526.0004106 magnetization
augmentation part 296.8849909 magnetization
Broyden mixing:
rms(total) = 0.57240E+02 rms(broyden)= 0.57240E+02
rms(prec ) = 0.58887E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
2.2162 1.1249 1.1249 0.5765 0.5765 0.3655 0.4600 0.4600 0.3875 0.3875
0.3137 0.3137 0.2916 0.2916 0.2737 0.1865 0.1569 0.1504 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595639.05076288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.20565151
PAW double counting = 1123695.41150902 -1121905.05711965
entropy T*S EENTRO = -0.00912732
eigenvalues EBANDS = -36379.11880432
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6348.73710193 eV
energy without entropy = 6348.74622925 energy(sigma->0) = 6348.74014437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1779: real time 0.1778
SETDIJ: cpu time 0.0565: real time 0.0565
EDDAV: cpu time 105.7990: real time 105.8595
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5813: real time 0.5877
MIXING: cpu time 0.0213: real time 0.0213
--------------------------------------------
LOOP: cpu time 106.6397: real time 106.7065
eigenvalue-minimisations : 8788
total energy-change (2. order) :-0.7617664E+02 (-0.3600333E+01)
number of electron 1525.9997135 magnetization
augmentation part 299.0991123 magnetization
Broyden mixing:
rms(total) = 0.57056E+02 rms(broyden)= 0.57055E+02
rms(prec ) = 0.59379E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5077
2.2384 1.1349 1.1349 0.4859 0.5790 0.5790 0.4624 0.4624 0.3933 0.3933
0.3223 0.3223 0.2921 0.2921 0.2712 0.1945 0.1945 0.1557 0.1294 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595410.42933536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.64406719
PAW double counting = 1117779.50039205 -1115982.34469098
entropy T*S EENTRO = 0.01538453
eigenvalues EBANDS = -36693.18111155
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6272.56046145 eV
energy without entropy = 6272.54507692 energy(sigma->0) = 6272.55533327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1630: real time 0.1630
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 110.7708: real time 110.8602
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6856: real time 0.6967
MIXING: cpu time 0.0251: real time 0.0251
--------------------------------------------
LOOP: cpu time 111.6992: real time 111.7997
eigenvalue-minimisations : 9360
total energy-change (2. order) :-0.8477164E+01 (-0.6034932E+00)
number of electron 1526.0005960 magnetization
augmentation part 299.1569460 magnetization
Broyden mixing:
rms(total) = 0.57074E+02 rms(broyden)= 0.57074E+02
rms(prec ) = 0.59454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
2.2385 1.1347 1.1347 0.5790 0.5790 0.4839 0.4624 0.4624 0.3933 0.3933
0.3224 0.3224 0.2921 0.2921 0.2712 0.1947 0.1947 0.1557 0.1284 0.1190
0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595349.25823360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.45665238
PAW double counting = 1121349.45785282 -1119551.88253643
entropy T*S EENTRO = 0.00216487
eigenvalues EBANDS = -36763.04835809
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6264.08329752 eV
energy without entropy = 6264.08113265 energy(sigma->0) = 6264.08257590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1643: real time 0.1643
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 114.2844: real time 114.3378
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5752: real time 0.5841
MIXING: cpu time 0.0234: real time 0.0234
--------------------------------------------
LOOP: cpu time 115.1042: real time 115.1664
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.3316320E+01 (-0.1376192E+00)
number of electron 1526.0003529 magnetization
augmentation part 299.4123476 magnetization
Broyden mixing:
rms(total) = 0.56756E+02 rms(broyden)= 0.56756E+02
rms(prec ) = 0.59285E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4866
2.2370 1.1254 1.1254 0.5808 0.5808 0.4161 0.4161 0.4653 0.4653 0.3983
0.3983 0.3267 0.3267 0.2940 0.2940 0.2689 0.1852 0.1852 0.1538 0.1538
0.1538 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595372.23393253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.95311486
PAW double counting = 1119105.99398600 -1117310.48411187
entropy T*S EENTRO = 0.00062904
eigenvalues EBANDS = -36740.81846352
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6260.76697755 eV
energy without entropy = 6260.76634851 energy(sigma->0) = 6260.76676787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1671: real time 0.1671
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 104.9954: real time 105.0675
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5882: real time 0.5964
MIXING: cpu time 0.0281: real time 0.0282
--------------------------------------------
LOOP: cpu time 105.8354: real time 105.9157
eigenvalue-minimisations : 8840
total energy-change (2. order) : 0.8505157E+01 (-0.1612057E-01)
number of electron 1526.0008719 magnetization
augmentation part 299.3115712 magnetization
Broyden mixing:
rms(total) = 0.56579E+02 rms(broyden)= 0.56579E+02
rms(prec ) = 0.59069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
2.2107 1.1219 1.1219 1.0037 1.0037 0.6023 0.6023 0.4820 0.4820 0.4450
0.4450 0.3626 0.3626 0.3095 0.3095 0.2767 0.2767 0.2804 0.2018 0.1850
0.1558 0.1404 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -595404.83160305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.94765286
PAW double counting = 1117312.83998526 -1115517.63461294
entropy T*S EENTRO = 0.01351280
eigenvalues EBANDS = -36699.41855565
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6269.27213483 eV
energy without entropy = 6269.25862204 energy(sigma->0) = 6269.26763057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1640: real time 0.1639
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 106.3090: real time 106.3838
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.6082: real time 0.6147
MIXING: cpu time 0.0260: real time 0.0260
--------------------------------------------
LOOP: cpu time 107.1638: real time 107.2451
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.1732634E+03 (-0.4892819E+01)
number of electron 1526.0039249 magnetization
augmentation part 299.1148684 magnetization
Broyden mixing:
rms(total) = 0.55480E+02 rms(broyden)= 0.55479E+02
rms(prec ) = 0.56831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
2.1857 1.2703 1.2703 0.9712 0.9712 0.6018 0.6018 0.4853 0.4853 0.4419
0.4419 0.3576 0.3576 0.3095 0.3095 0.3155 0.2744 0.2744 0.2068 0.1819
0.1559 0.1413 0.1413 0.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -597127.08383237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.85801307
PAW double counting = 1034843.84761791 -1033072.16375427
entropy T*S EENTRO = 0.11120578
eigenvalues EBANDS = -34778.38948139
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6442.53552429 eV
energy without entropy = 6442.42431851 energy(sigma->0) = 6442.49845570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1743: real time 0.1744
SETDIJ: cpu time 0.0523: real time 0.0523
EDDAV: cpu time 115.0565: real time 115.1099
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5682: real time 0.5750
MIXING: cpu time 0.0298: real time 0.0298
--------------------------------------------
LOOP: cpu time 115.8849: real time 115.9451
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.8749440E+02 (-0.1455711E+02)
number of electron 1526.0050254 magnetization
augmentation part 296.6577748 magnetization
Broyden mixing:
rms(total) = 0.53056E+02 rms(broyden)= 0.53056E+02
rms(prec ) = 0.53985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5399
2.1857 1.3709 1.3709 0.9492 0.9492 0.5967 0.5967 0.4852 0.4852 0.4325
0.4325 0.3197 0.3197 0.3670 0.3670 0.3158 0.3158 0.2781 0.2635 0.2635
0.2089 0.1864 0.1558 0.1404 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -597933.18615827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.94522058
PAW double counting = 996439.98558100 -994667.88735600
entropy T*S EENTRO = -0.08887266
eigenvalues EBANDS = -33888.09424424
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6530.02992597 eV
energy without entropy = 6530.11879862 energy(sigma->0) = 6530.05955019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1802: real time 0.1802
SETDIJ: cpu time 0.0594: real time 0.0594
EDDAV: cpu time 107.5425: real time 107.6042
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6499: real time 0.6595
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 108.4665: real time 108.5377
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.9497237E+01 (-0.2937646E+01)
number of electron 1525.9992827 magnetization
augmentation part 298.1619690 magnetization
Broyden mixing:
rms(total) = 0.53877E+02 rms(broyden)= 0.53877E+02
rms(prec ) = 0.55098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
2.1672 1.5708 1.5708 0.9365 0.9365 0.6001 0.6001 0.5059 0.5059 0.4468
0.4468 0.4618 0.4618 0.3718 0.3718 0.3130 0.3130 0.2901 0.2901 0.2445
0.2445 0.1883 0.1943 0.1558 0.1404 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -598136.91191271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.86707330
PAW double counting = 970475.55195740 -968712.46053761
entropy T*S EENTRO = 0.03213122
eigenvalues EBANDS = -33665.90730371
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6539.52716345 eV
energy without entropy = 6539.49503223 energy(sigma->0) = 6539.51645304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1743: real time 0.1743
SETDIJ: cpu time 0.0663: real time 0.0663
EDDAV: cpu time 115.8418: real time 115.8975
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5811: real time 0.5903
MIXING: cpu time 0.0309: real time 0.0309
--------------------------------------------
LOOP: cpu time 116.6992: real time 116.7641
eigenvalue-minimisations : 9416
total energy-change (2. order) : 0.1675602E+03 (-0.8184921E+01)
number of electron 1526.0043975 magnetization
augmentation part 295.4364476 magnetization
Broyden mixing:
rms(total) = 0.46428E+02 rms(broyden)= 0.46427E+02
rms(prec ) = 0.47027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5517
2.1524 1.6591 1.6591 0.9126 0.9126 0.6057 0.6057 0.5186 0.5186 0.4701
0.4701 0.4495 0.4495 0.3616 0.3616 0.3376 0.3095 0.3095 0.2716 0.2716
0.2270 0.2270 0.2123 0.1865 0.1558 0.1404 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599323.43469615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.21474828
PAW double counting = 876878.30640896 -875136.28780485
entropy T*S EENTRO = 0.09718090
eigenvalues EBANDS = -32294.16427190
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6707.08732080 eV
energy without entropy = 6706.99013990 energy(sigma->0) = 6707.05492717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1641: real time 0.1641
SETDIJ: cpu time 0.0675: real time 0.0675
EDDAV: cpu time 117.2633: real time 117.3147
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5765: real time 0.5832
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 118.1043: real time 118.1624
eigenvalue-minimisations : 10032
total energy-change (2. order) : 0.3759567E+02 (-0.1600274E+02)
number of electron 1526.0038266 magnetization
augmentation part 294.1184569 magnetization
Broyden mixing:
rms(total) = 0.41867E+02 rms(broyden)= 0.41866E+02
rms(prec ) = 0.42427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
2.1357 1.7187 1.7187 0.8909 0.8909 0.6167 0.6167 0.5403 0.5403 0.4864
0.4864 0.4448 0.4448 0.3558 0.3558 0.3473 0.3065 0.3065 0.2706 0.2706
0.2442 0.2442 0.2066 0.1848 0.1848 0.1558 0.1404 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599752.59072935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7227.48792043
PAW double counting = 841169.27653929 -839432.66901780
entropy T*S EENTRO = -0.06947112
eigenvalues EBANDS = -31825.10801036
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6744.68298664 eV
energy without entropy = 6744.75245776 energy(sigma->0) = 6744.70614368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1541: real time 0.1541
SETDIJ: cpu time 0.0502: real time 0.0502
EDDAV: cpu time 115.6753: real time 115.7322
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.5698: real time 0.5778
MIXING: cpu time 0.0337: real time 0.0337
--------------------------------------------
LOOP: cpu time 116.4862: real time 116.5511
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.4115530E+02 (-0.7661137E+01)
number of electron 1525.9993236 magnetization
augmentation part 293.4453246 magnetization
Broyden mixing:
rms(total) = 0.38083E+02 rms(broyden)= 0.38082E+02
rms(prec ) = 0.38619E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
2.1432 1.7427 1.7427 0.8535 0.8535 0.6430 0.6430 0.5823 0.5823 0.4839
0.4839 0.4279 0.4279 0.3608 0.3608 0.3669 0.3669 0.3091 0.3091 0.3025
0.3025 0.2369 0.2369 0.2012 0.1881 0.1558 0.1404 0.1404 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599915.39839467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.39810695
PAW double counting = 814980.06169354 -813247.32621404
entropy T*S EENTRO = -0.00884017
eigenvalues EBANDS = -31620.24381611
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6785.83829105 eV
energy without entropy = 6785.84713122 energy(sigma->0) = 6785.84123777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.3372: real time 0.3372
SETDIJ: cpu time 0.0475: real time 0.0475
EDDAV: cpu time 114.5259: real time 114.5805
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5709: real time 0.5770
MIXING: cpu time 0.0329: real time 0.0329
--------------------------------------------
LOOP: cpu time 115.5181: real time 115.5787
eigenvalue-minimisations : 9840
total energy-change (2. order) :-0.3898278E+02 (-0.3618079E+01)
number of electron 1526.0001060 magnetization
augmentation part 294.8471268 magnetization
Broyden mixing:
rms(total) = 0.26362E+02 rms(broyden)= 0.26361E+02
rms(prec ) = 0.28499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
2.1425 1.7527 1.7527 0.8426 0.8426 0.6480 0.6480 0.5909 0.5909 0.4839
0.4839 0.4277 0.4277 0.3492 0.3492 0.3658 0.3658 0.3080 0.3080 0.3004
0.3004 0.2361 0.2361 0.2011 0.1888 0.1558 0.1404 0.1404 0.1664 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599688.06286813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7232.56152052
PAW double counting = 811602.94180226 -809869.37138343
entropy T*S EENTRO = 0.10365477
eigenvalues EBANDS = -31889.67297116
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6746.85551038 eV
energy without entropy = 6746.75185562 energy(sigma->0) = 6746.82095880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1623: real time 0.1623
SETDIJ: cpu time 0.0523: real time 0.0522
EDDAV: cpu time 115.6436: real time 115.7278
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5908: real time 0.5996
MIXING: cpu time 0.0332: real time 0.0332
--------------------------------------------
LOOP: cpu time 116.4869: real time 116.5800
eigenvalue-minimisations : 9528
total energy-change (2. order) : 0.3972443E+01 (-0.2766580E+00)
number of electron 1526.0021121 magnetization
augmentation part 294.8309797 magnetization
Broyden mixing:
rms(total) = 0.25829E+02 rms(broyden)= 0.25829E+02
rms(prec ) = 0.28064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
2.1874 1.7238 1.7238 0.8271 0.8271 0.7053 0.7053 0.5631 0.5631 0.4910
0.4910 0.4599 0.4599 0.4115 0.4115 0.3777 0.3777 0.3452 0.3452 0.3102
0.3102 0.3056 0.3056 0.2418 0.2418 0.2012 0.1874 0.1558 0.1404 0.1404
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599738.91493309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7232.92403014
PAW double counting = 809835.70943859 -808101.62806827
entropy T*S EENTRO = 0.09111111
eigenvalues EBANDS = -31835.70938047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6750.82795358 eV
energy without entropy = 6750.73684247 energy(sigma->0) = 6750.79758321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1702: real time 0.1701
SETDIJ: cpu time 0.0671: real time 0.0670
EDDAV: cpu time 115.2996: real time 115.3585
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5953: real time 0.6052
MIXING: cpu time 0.0355: real time 0.0355
--------------------------------------------
LOOP: cpu time 116.1722: real time 116.2409
eigenvalue-minimisations : 9384
total energy-change (2. order) :-0.9992940E+02 (-0.2366379E+01)
number of electron 1525.9966157 magnetization
augmentation part 297.9809277 magnetization
Broyden mixing:
rms(total) = 0.23387E+02 rms(broyden)= 0.23386E+02
rms(prec ) = 0.29560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5281
2.1766 1.7436 1.7436 0.7934 0.7934 0.7264 0.7264 0.5581 0.5581 0.5262
0.5262 0.4757 0.4757 0.4078 0.4078 0.3797 0.3797 0.3525 0.3525 0.3106
0.3106 0.3010 0.3010 0.2421 0.2421 0.2016 0.1873 0.1558 0.1404 0.1404
0.1656 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599227.92567772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7234.37583349
PAW double counting = 841436.05813503 -839688.48424344
entropy T*S EENTRO = -0.05498893
eigenvalues EBANDS = -32461.42626160
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6650.89855241 eV
energy without entropy = 6650.95354134 energy(sigma->0) = 6650.91688205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1638: real time 0.1637
SETDIJ: cpu time 0.0683: real time 0.0683
EDDAV: cpu time 112.6690: real time 112.7309
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.7715: real time 0.7799
MIXING: cpu time 0.0747: real time 0.0747
--------------------------------------------
LOOP: cpu time 113.7518: real time 113.8221
eigenvalue-minimisations : 9152
total energy-change (2. order) : 0.5421047E+02 (-0.6720126E+00)
number of electron 1526.0038403 magnetization
augmentation part 296.7261611 magnetization
Broyden mixing:
rms(total) = 0.22187E+02 rms(broyden)= 0.22186E+02
rms(prec ) = 0.27433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
2.1752 1.7401 1.7401 0.7876 0.7876 0.7388 0.7388 0.5728 0.5728 0.5270
0.5270 0.4844 0.4844 0.4041 0.4041 0.3784 0.3784 0.3520 0.3520 0.3094
0.3094 0.2949 0.2949 0.2442 0.2442 0.2020 0.1874 0.1558 0.1404 0.1404
0.1671 0.0912 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599528.68251903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.29618088
PAW double counting = 830152.95896915 -828403.33764219
entropy T*S EENTRO = 0.10485169
eigenvalues EBANDS = -32110.58656912
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6705.10902694 eV
energy without entropy = 6705.00417525 energy(sigma->0) = 6705.07407638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1724: real time 0.1724
SETDIJ: cpu time 0.0712: real time 0.0712
EDDAV: cpu time 131.3712: real time 131.4366
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6240: real time 0.6313
MIXING: cpu time 0.0915: real time 0.0915
--------------------------------------------
LOOP: cpu time 132.3349: real time 132.4075
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.9647954E+00 (-0.1849961E+00)
number of electron 1525.9997869 magnetization
augmentation part 296.6747578 magnetization
Broyden mixing:
rms(total) = 0.22109E+02 rms(broyden)= 0.22109E+02
rms(prec ) = 0.27474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
2.1730 1.7557 1.7557 0.8298 0.8298 0.6933 0.6933 0.5961 0.5961 0.5229
0.5229 0.5024 0.5024 0.4021 0.4021 0.3714 0.3714 0.3336 0.3336 0.3052
0.3052 0.2985 0.2985 0.2028 0.2028 0.2443 0.2443 0.2007 0.1874 0.1558
0.1404 0.1404 0.1662 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599510.82590787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.60400382
PAW double counting = 831345.98229649 -829595.43525556
entropy T*S EENTRO = -0.19464472
eigenvalues EBANDS = -32130.34201615
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6704.14423158 eV
energy without entropy = 6704.33887630 energy(sigma->0) = 6704.20911316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1637: real time 0.1637
SETDIJ: cpu time 0.0661: real time 0.0661
EDDAV: cpu time 110.2043: real time 110.2754
DOS: cpu time 0.0075: real time 0.0075
CHARGE: cpu time 0.6350: real time 0.6455
MIXING: cpu time 0.0715: real time 0.0715
--------------------------------------------
LOOP: cpu time 111.1487: real time 111.2302
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.1467695E+02 (-0.2536160E+01)
number of electron 1526.0027683 magnetization
augmentation part 295.9344322 magnetization
Broyden mixing:
rms(total) = 0.22400E+02 rms(broyden)= 0.22399E+02
rms(prec ) = 0.27218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.1737 1.7579 1.7579 0.8510 0.8510 0.6989 0.6989 0.6061 0.6061 0.5198
0.5198 0.5191 0.5191 0.4024 0.4024 0.3721 0.3721 0.3432 0.3432 0.3075
0.3075 0.2973 0.2973 0.2129 0.2129 0.2439 0.2439 0.2038 0.1876 0.1558
0.1404 0.1404 0.1658 0.1492 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599841.42603185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.92961866
PAW double counting = 821088.97132251 -819341.18953590
entropy T*S EENTRO = 0.01718076
eigenvalues EBANDS = -31782.83712650
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6718.82118324 eV
energy without entropy = 6718.80400248 energy(sigma->0) = 6718.81545632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1980: real time 0.1980
SETDIJ: cpu time 0.0881: real time 0.0881
EDDAV: cpu time 120.1003: real time 120.1491
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6809: real time 0.6873
MIXING: cpu time 0.0513: real time 0.0513
--------------------------------------------
LOOP: cpu time 121.1239: real time 121.1790
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.2750497E+01 (-0.8605154E-01)
number of electron 1526.0014816 magnetization
augmentation part 295.7902463 magnetization
Broyden mixing:
rms(total) = 0.22600E+02 rms(broyden)= 0.22600E+02
rms(prec ) = 0.27266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
2.1592 1.7832 1.7832 0.9049 0.9049 0.7868 0.7868 0.6215 0.6215 0.5815
0.5815 0.4963 0.4963 0.4153 0.4153 0.2967 0.2967 0.3736 0.3736 0.3703
0.3703 0.3118 0.3118 0.2954 0.2954 0.2899 0.2899 0.2322 0.2322 0.1983
0.1873 0.1558 0.1404 0.1404 0.1664 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599860.01607771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7237.54561806
PAW double counting = 823081.48641770 -821331.57577911
entropy T*S EENTRO = 0.02770323
eigenvalues EBANDS = -31764.25195739
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6721.57168034 eV
energy without entropy = 6721.54397711 energy(sigma->0) = 6721.56244593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1960: real time 0.1960
SETDIJ: cpu time 0.0751: real time 0.0750
EDDAV: cpu time 107.1460: real time 107.2047
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5384: real time 0.5449
MIXING: cpu time 0.0449: real time 0.0449
--------------------------------------------
LOOP: cpu time 108.0045: real time 108.0696
eigenvalue-minimisations : 8960
total energy-change (2. order) : 0.2255867E+02 (-0.2755411E+00)
number of electron 1526.0017866 magnetization
augmentation part 295.0526264 magnetization
Broyden mixing:
rms(total) = 0.23088E+02 rms(broyden)= 0.23087E+02
rms(prec ) = 0.26968E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5083
2.1650 1.7714 1.7714 0.9092 0.9092 0.7672 0.7672 0.6203 0.6203 0.5816
0.5816 0.4982 0.4982 0.4140 0.4140 0.2890 0.2890 0.3766 0.3766 0.3710
0.3710 0.1483 0.3121 0.3121 0.2971 0.2971 0.2902 0.2902 0.2310 0.2310
0.1981 0.1873 0.1558 0.1404 0.1404 0.1663 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600024.57642317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.13549725
PAW double counting = 821941.76919748 -820184.95931223
entropy T*S EENTRO = -0.05523696
eigenvalues EBANDS = -31586.53913156
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6744.13034637 eV
energy without entropy = 6744.18558333 energy(sigma->0) = 6744.14875869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1637: real time 0.1637
SETDIJ: cpu time 0.0545: real time 0.0545
EDDAV: cpu time 110.8700: real time 110.9183
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5117: real time 0.5176
MIXING: cpu time 0.0462: real time 0.0461
--------------------------------------------
LOOP: cpu time 111.6502: real time 111.7043
eigenvalue-minimisations : 9496
total energy-change (2. order) :-0.1016058E+02 (-0.1758104E+00)
number of electron 1526.0006488 magnetization
augmentation part 295.5472138 magnetization
Broyden mixing:
rms(total) = 0.22659E+02 rms(broyden)= 0.22658E+02
rms(prec ) = 0.26833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
2.1607 1.7936 1.7936 0.9226 0.9226 0.8119 0.8119 0.6209 0.6209 0.5777
0.5777 0.4994 0.4994 0.4217 0.4217 0.2935 0.2935 0.3593 0.3593 0.3682
0.3682 0.3123 0.3123 0.2971 0.2971 0.2916 0.2916 0.2055 0.2055 0.2300
0.2300 0.1981 0.1873 0.1558 0.1404 0.1404 0.1661 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -599948.69932258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7239.17646594
PAW double counting = 824553.51025990 -822798.28813364
entropy T*S EENTRO = 0.03375754
eigenvalues EBANDS = -31670.11901195
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6733.96977078 eV
energy without entropy = 6733.93601324 energy(sigma->0) = 6733.95851826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1714: real time 0.1714
SETDIJ: cpu time 0.0477: real time 0.0476
EDDAV: cpu time 106.4610: real time 106.5295
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5889: real time 0.5984
MIXING: cpu time 0.0505: real time 0.0505
--------------------------------------------
LOOP: cpu time 107.3240: real time 107.4020
eigenvalue-minimisations : 8960
total energy-change (2. order) : 0.1548336E+02 (-0.8198077E+00)
number of electron 1526.0021457 magnetization
augmentation part 295.0655425 magnetization
Broyden mixing:
rms(total) = 0.22701E+02 rms(broyden)= 0.22700E+02
rms(prec ) = 0.26014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4985
2.1604 1.7934 1.7934 0.9276 0.9276 0.8133 0.8133 0.6219 0.6219 0.5875
0.5875 0.4969 0.4969 0.4272 0.4272 0.2107 0.3096 0.3096 0.3675 0.3675
0.3510 0.3510 0.3128 0.3128 0.2975 0.2975 0.2948 0.2948 0.2298 0.2298
0.1979 0.1873 0.1558 0.1404 0.1404 0.1661 0.1859 0.1859 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600208.79003123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.99492610
PAW double counting = 817023.82126305 -815266.65385668
entropy T*S EENTRO = -0.04820216
eigenvalues EBANDS = -31398.22672005
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6749.45313460 eV
energy without entropy = 6749.50133676 energy(sigma->0) = 6749.46920198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1664: real time 0.1664
SETDIJ: cpu time 0.0633: real time 0.0633
EDDAV: cpu time 113.7725: real time 113.8195
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5627: real time 0.5687
MIXING: cpu time 0.0481: real time 0.0481
--------------------------------------------
LOOP: cpu time 114.6179: real time 114.6709
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.8498152E+01 (-0.1445402E+00)
number of electron 1526.0003523 magnetization
augmentation part 295.4444053 magnetization
Broyden mixing:
rms(total) = 0.22156E+02 rms(broyden)= 0.22156E+02
rms(prec ) = 0.25831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4955
2.1636 1.7916 1.7916 0.9323 0.9323 0.8063 0.8063 0.6212 0.6212 0.5935
0.5935 0.4976 0.4976 0.2963 0.2963 0.4264 0.4264 0.2982 0.2982 0.3567
0.3567 0.3702 0.3702 0.3146 0.3146 0.3009 0.3009 0.2976 0.2976 0.2283
0.2283 0.1974 0.1873 0.1558 0.1404 0.1404 0.1663 0.1779 0.1779 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600179.92825182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7241.10119940
PAW double counting = 818434.97269801 -816677.36589442
entropy T*S EENTRO = 0.02612058
eigenvalues EBANDS = -31436.20664510
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6740.95498221 eV
energy without entropy = 6740.92886163 energy(sigma->0) = 6740.94627535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1558: real time 0.1558
SETDIJ: cpu time 0.0554: real time 0.0554
EDDAV: cpu time 107.7961: real time 107.8492
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.6219: real time 0.6279
MIXING: cpu time 0.0563: real time 0.0563
--------------------------------------------
LOOP: cpu time 108.6893: real time 108.7483
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.6556219E+01 (-0.9770245E-01)
number of electron 1526.0015716 magnetization
augmentation part 295.7746775 magnetization
Broyden mixing:
rms(total) = 0.21239E+02 rms(broyden)= 0.21239E+02
rms(prec ) = 0.25265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5030
2.1604 1.7877 1.7877 0.9514 0.9514 0.7965 0.7965 0.6216 0.6216 0.5165
0.5165 0.6086 0.6086 0.4961 0.4961 0.4361 0.4361 0.3106 0.3106 0.3703
0.3703 0.3414 0.3414 0.3191 0.3191 0.3052 0.3052 0.2918 0.2918 0.2566
0.2566 0.2329 0.2329 0.1986 0.1872 0.1558 0.1404 0.1404 0.1654 0.0492
0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600151.59943860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.71558713
PAW double counting = 818622.31308625 -816865.98463657
entropy T*S EENTRO = 0.02227647
eigenvalues EBANDS = -31469.42386735
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6734.39876290 eV
energy without entropy = 6734.37648643 energy(sigma->0) = 6734.39133741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1549: real time 0.1549
SETDIJ: cpu time 0.0561: real time 0.0561
EDDAV: cpu time 117.4224: real time 117.4914
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6175: real time 0.6241
MIXING: cpu time 0.0541: real time 0.0542
--------------------------------------------
LOOP: cpu time 118.3099: real time 118.3855
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.1412000E+01 (-0.2969234E-01)
number of electron 1526.0005207 magnetization
augmentation part 295.8173489 magnetization
Broyden mixing:
rms(total) = 0.21263E+02 rms(broyden)= 0.21263E+02
rms(prec ) = 0.25367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4991
2.1585 1.7865 1.7865 0.9539 0.9539 0.7903 0.7903 0.5890 0.5890 0.6223
0.6223 0.6102 0.6102 0.4951 0.4951 0.4363 0.4363 0.3162 0.3162 0.3674
0.3674 0.3231 0.3231 0.3023 0.3023 0.3113 0.3113 0.2982 0.2982 0.2943
0.2943 0.2290 0.2290 0.0492 0.1974 0.1873 0.1558 0.1404 0.1404 0.1666
0.1584 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600147.06520770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.80319058
PAW double counting = 819739.92442630 -817982.84442498
entropy T*S EENTRO = 0.06351220
eigenvalues EBANDS = -31476.25048891
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6732.98676305 eV
energy without entropy = 6732.92325085 energy(sigma->0) = 6732.96559232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1714: real time 0.1714
SETDIJ: cpu time 0.0643: real time 0.0643
EDDAV: cpu time 115.2847: real time 115.3418
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.7410: real time 0.7494
MIXING: cpu time 0.0518: real time 0.0517
--------------------------------------------
LOOP: cpu time 116.3173: real time 116.3827
eigenvalue-minimisations : 9976
total energy-change (2. order) :-0.1456046E+00 (-0.8456318E-02)
number of electron 1526.0008998 magnetization
augmentation part 295.8246960 magnetization
Broyden mixing:
rms(total) = 0.21285E+02 rms(broyden)= 0.21285E+02
rms(prec ) = 0.25375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4956
2.1580 1.7881 1.7881 0.9536 0.9536 0.7939 0.7939 0.6216 0.6216 0.5365
0.5365 0.6127 0.6127 0.4956 0.4956 0.3321 0.4400 0.4400 0.3122 0.3122
0.3698 0.3698 0.3387 0.3387 0.3319 0.3319 0.3067 0.3067 0.2936 0.2936
0.2937 0.2937 0.2271 0.2271 0.0492 0.1404 0.1404 0.1558 0.1927 0.1887
0.1771 0.1771 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600146.90622344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.72536506
PAW double counting = 819544.96601092 -817788.24923341
entropy T*S EENTRO = 0.04620608
eigenvalues EBANDS = -31476.09672233
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6732.84115845 eV
energy without entropy = 6732.79495237 energy(sigma->0) = 6732.82575642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1720: real time 0.1720
SETDIJ: cpu time 0.1741: real time 0.1741
EDDAV: cpu time 107.0332: real time 107.0873
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.5694: real time 0.5743
MIXING: cpu time 0.0577: real time 0.0577
--------------------------------------------
LOOP: cpu time 108.0120: real time 108.0709
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.2105617E+01 (-0.2045083E-01)
number of electron 1526.0009260 magnetization
augmentation part 295.7035689 magnetization
Broyden mixing:
rms(total) = 0.21467E+02 rms(broyden)= 0.21467E+02
rms(prec ) = 0.25419E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5077
2.1563 1.7906 1.7906 0.9568 0.9568 0.8025 0.8025 0.7391 0.6469 0.6469
0.6213 0.6213 0.6235 0.6235 0.4950 0.4950 0.4475 0.4475 0.3122 0.3122
0.3496 0.3496 0.3738 0.3738 0.3616 0.3616 0.3124 0.3124 0.2956 0.2956
0.2965 0.2965 0.2274 0.2274 0.2120 0.2120 0.0492 0.1989 0.1872 0.1404
0.1404 0.1558 0.1616 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600175.64846617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.75060142
PAW double counting = 817668.96472357 -815912.91588076
entropy T*S EENTRO = 0.03326160
eigenvalues EBANDS = -31444.59321958
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6734.94677565 eV
energy without entropy = 6734.91351405 energy(sigma->0) = 6734.93568845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.2847: real time 0.2847
SETDIJ: cpu time 0.0493: real time 0.0493
EDDAV: cpu time 109.0554: real time 109.1210
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7894: real time 0.7962
MIXING: cpu time 0.0762: real time 0.0761
--------------------------------------------
LOOP: cpu time 110.2595: real time 110.3319
eigenvalue-minimisations : 8920
total energy-change (2. order) :-0.8000736E-02 (-0.6925566E-01)
number of electron 1526.0016424 magnetization
augmentation part 295.6049253 magnetization
Broyden mixing:
rms(total) = 0.21492E+02 rms(broyden)= 0.21492E+02
rms(prec ) = 0.25427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5087
2.4960 1.0654 1.0654 1.0661 1.0661 1.0573 1.0573 0.8380 0.8380 0.6455
0.6455 0.5157 0.5157 0.4608 0.4608 0.2997 0.2997 0.4539 0.4539 0.3820
0.3820 0.3940 0.3940 0.3814 0.2246 0.2246 0.0652 0.0501 0.2672 0.2672
0.2814 0.2595 0.2595 0.1487 0.1487 0.1381 0.1496 0.2280 0.2058 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -600215.53196101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7240.65863512
PAW double counting = 812298.49144101 -810544.70540942
entropy T*S EENTRO = 0.01464728
eigenvalues EBANDS = -31402.34433362
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6734.93877492 eV
energy without entropy = 6734.92412763 energy(sigma->0) = 6734.93389249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.2022: real time 0.2022
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 122.3215: real time 122.3907
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5698: real time 0.5790
MIXING: cpu time 0.0800: real time 0.0801
--------------------------------------------
LOOP: cpu time 123.2614: real time 123.3397
eigenvalue-minimisations : 9788
total energy-change (2. order) :-0.1955651E+03 (-0.9541104E+02)
number of electron 1543.4370003 magnetization
augmentation part 285.0238019 magnetization
Broyden mixing:
rms(total) = 0.60751E+02 rms(broyden)= 0.60749E+02
rms(prec ) = 0.61994E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4967
2.4971 1.0265 1.0265 1.0756 1.0756 1.0474 1.0474 0.8399 0.8399 0.6587
0.6587 0.5245 0.5245 0.4675 0.4675 0.2972 0.2972 0.4499 0.4499 0.3812
0.3812 0.3974 0.3974 0.3817 0.0214 0.2256 0.2256 0.0519 0.2683 0.2683
0.0945 0.2750 0.2617 0.2617 0.1329 0.1329 0.1533 0.1533 0.2286 0.2086
0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -604202.71975502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7268.84339433
PAW double counting = 719396.30081949 -717597.63035255
entropy T*S EENTRO = 0.04100633
eigenvalues EBANDS = -27683.81720670
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6539.37366145 eV
energy without entropy = 6539.33265511 energy(sigma->0) = 6539.35999267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.4602: real time 0.4601
SETDIJ: cpu time 0.0757: real time 0.0756
EDDAV: cpu time 114.9500: real time 115.0235
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.8217: real time 0.8329
MIXING: cpu time 0.0541: real time 0.0541
--------------------------------------------
LOOP: cpu time 116.3673: real time 116.4518
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.9024621E+08 (-0.9023724E+08)
number of electron 1538.0025603 magnetization
augmentation part 283.6084507 magnetization
Broyden mixing:
rms(total) = 0.89484E+02 rms(broyden)= 0.89482E+02
rms(prec ) = 0.90507E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4857
2.5001 1.0100 1.0100 1.0716 1.0716 1.0449 1.0449 0.8369 0.8369 0.6798
0.6798 0.5261 0.5261 0.4729 0.4729 0.2978 0.2978 0.4481 0.4481 0.3801
0.3801 0.3979 0.3979 0.3973 0.0001 0.2221 0.2221 0.0461 0.0692 0.0692
0.2691 0.2691 0.2766 0.2585 0.2585 0.1370 0.1370 0.1537 0.1537 0.2213
0.2141 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -603917.09921596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7329.16474249
PAW double counting = 732231.14321329 -730419.24985349
entropy T*S EENTRO = -0.00520593
eigenvalues EBANDS = -90274249.75655329
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90239667.44711734 eV
energy without entropy =-90239667.44191141 energy(sigma->0) =-90239667.44538203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1534: real time 0.1533
SETDIJ: cpu time 0.0546: real time 0.0546
EDDAV: cpu time 102.1102: real time 102.1641
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4990: real time 0.5115
MIXING: cpu time 0.0574: real time 0.0574
--------------------------------------------
LOOP: cpu time 102.8779: real time 102.9443
eigenvalue-minimisations : 9712
total energy-change (2. order) :-0.4482037E+10 (-0.4128898E+09)
number of electron 1507.4861592 magnetization
augmentation part 268.8469668 magnetization
Broyden mixing:
rms(total) = 0.97567E+02 rms(broyden)= 0.97559E+02
rms(prec ) = 0.10044E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4765
2.4999 1.0470 1.0470 1.0694 1.0694 1.0531 1.0531 0.8263 0.8263 0.6861
0.6861 0.5238 0.5238 0.4693 0.4693 0.4479 0.4479 0.2982 0.2982 0.3801
0.3801 0.3960 0.3960 0.4002 0.0130 0.2225 0.2225 0.0132 0.0470 0.0676
0.0676 0.2692 0.2692 0.2767 0.2588 0.2588 0.1379 0.1379 0.1536 0.1536
0.2213 0.2141 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -603898.81010787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7311.74619919
PAW double counting = 731775.82084770 -729964.38321994
entropy T*S EENTRO = -0.00015915
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 0.1754: real time 0.1754
SETDIJ: cpu time 0.2154: real time 0.2154
EDDAV: cpu time 93.4783: real time 93.5441
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.6200: real time 0.6262
MIXING: cpu time 0.0560: real time 0.0560
--------------------------------------------
LOOP: cpu time 94.5484: real time 94.6204
eigenvalue-minimisations : 8668
total energy-change (2. order) : 0.1485941E+10 (-0.3013831E+10)
number of electron 1490.8687788 magnetization
augmentation part 241.9639707 magnetization
Broyden mixing:
rms(total) = 0.12760E+03 rms(broyden)= 0.12759E+03
rms(prec ) = 0.13363E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
2.4829 1.0205 1.0205 1.0639 1.0639 1.0581 1.0581 0.8305 0.8305 0.6884
0.6884 0.5234 0.5234 0.4669 0.4669 0.2972 0.2972 0.4504 0.4504 0.3846
0.3846 0.4043 0.3973 0.3973 0.2269 0.2269 0.0208 0.0146 0.0146 0.0442
0.0654 0.0654 0.2639 0.2639 0.2762 0.2612 0.2612 0.1383 0.1383 0.1571
0.1571 0.2237 0.2144 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -603557.31654003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.01321857
PAW double counting = 740358.96503869 -738545.44195257
entropy T*S EENTRO = 0.04249305
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 0.1585: real time 0.1584
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 89.6831: real time 89.7320
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.4872: real time 0.4935
MIXING: cpu time 0.0599: real time 0.0599
--------------------------------------------
LOOP: cpu time 90.4491: real time 90.5043
eigenvalue-minimisations : 8288
total energy-change (2. order) : 0.2641555E+10 (-0.1411059E+08)
number of electron 1467.0531134 magnetization
augmentation part 224.2492464 magnetization
Broyden mixing:
rms(total) = 0.15918E+03 rms(broyden)= 0.15917E+03
rms(prec ) = 0.16889E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
2.4446 1.0351 1.0351 1.0010 1.0010 0.8449 0.8449 0.6510 0.6510 0.5445
0.5445 0.5846 0.3110 0.3110 0.4376 0.4376 0.2523 0.2523 0.3725 0.3725
0.0639 0.3618 0.3618 0.3068 0.3068 0.0992 0.0992 0.0171 0.0171 0.0140
0.0394 0.0569 0.2863 0.2349 0.2349 0.2497 0.1154 0.2260 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -603528.99709075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7169.79346999
PAW double counting = 739884.94089885 -738073.06654856
entropy T*S EENTRO = -0.03155899
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 0.2250: real time 0.2250
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 91.8789: real time 91.9274
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.4983: real time 0.5044
MIXING: cpu time 0.0527: real time 0.0527
--------------------------------------------
LOOP: cpu time 92.7075: real time 92.7620
eigenvalue-minimisations : 8524
total energy-change (2. order) : 0.1237573E+09 (-0.1201893E+07)
number of electron 1371.8501754 magnetization
augmentation part 201.4315771 magnetization
Broyden mixing:
rms(total) = 0.18192E+03 rms(broyden)= 0.18190E+03
rms(prec ) = 0.19659E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4241
2.4426 1.0434 1.0434 0.9925 0.9925 0.8338 0.8338 0.6438 0.6438 0.5523
0.5523 0.5993 0.4367 0.4367 0.3156 0.3156 0.3726 0.3726 0.2540 0.2540
0.3603 0.3603 0.3084 0.3084 0.0614 0.0996 0.0996 0.2856 0.2347 0.2347
0.0255 0.0098 0.0244 0.0244 0.0393 0.0567 0.2495 0.2260 0.1163 0.1668
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -604274.66146617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.88100764
PAW double counting = 759750.97625258 -757928.30798730
entropy T*S EENTRO = -0.00444503
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 0.1398: real time 0.1398
SETDIJ: cpu time 0.0510: real time 0.0510
EDDAV: cpu time 96.5078: real time 96.5705
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6760: real time 0.6847
MIXING: cpu time 0.0550: real time 0.0550
--------------------------------------------
LOOP: cpu time 97.4359: real time 97.5074
eigenvalue-minimisations : 9156
total energy-change (2. order) :-0.2546828E+10 (-0.1946442E+10)
number of electron 1274.3272830 magnetization
augmentation part 193.9640356 magnetization
Broyden mixing:
rms(total) = 0.20624E+03 rms(broyden)= 0.20622E+03
rms(prec ) = 0.22392E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4147
2.4425 1.0478 1.0478 0.9934 0.9934 0.8341 0.8341 0.6588 0.6588 0.5487
0.5487 0.5847 0.4389 0.4389 0.3099 0.3099 0.3699 0.3699 0.2492 0.2492
0.3602 0.3602 0.3100 0.3100 0.0699 0.2845 0.2331 0.2331 0.2495 0.1000
0.1000 0.0318 0.0233 0.0233 0.0098 0.0187 0.0400 0.0565 0.2255 0.1176
0.1668 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -604172.43978683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6872.77932097
PAW double counting = 760519.77730492 -758720.42200673
entropy T*S EENTRO = 0.03923390
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 0.1282: real time 0.1282
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 98.0427: real time 98.0943
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5128: real time 0.5195
MIXING: cpu time 0.0685: real time 0.0685
--------------------------------------------
LOOP: cpu time 98.8047: real time 98.8629
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.2019838E+10 (-0.4765474E+09)
number of electron 1197.7632403 magnetization
augmentation part 185.9162119 magnetization
Broyden mixing:
rms(total) = 0.21075E+03 rms(broyden)= 0.21074E+03
rms(prec ) = 0.23117E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4059
2.4481 1.0522 1.0522 1.0046 1.0046 0.8234 0.8234 0.6620 0.6620 0.5608
0.5608 0.5367 0.4368 0.4368 0.3119 0.3119 0.3763 0.3763 0.3648 0.3648
0.2484 0.2484 0.3060 0.3060 0.2846 0.2326 0.2326 0.2497 0.0706 0.2260
0.0988 0.0988 0.1673 0.1673 0.1166 0.0301 0.0275 0.0275 0.0137 0.0070
0.0555 0.0402 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -604087.05289539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6631.80465274
PAW double counting = 760446.38874841 -758672.48253947
entropy T*S EENTRO = 0.00332571
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 0.1413: real time 0.1413
SETDIJ: cpu time 0.0478: real time 0.0478
EDDAV: cpu time 94.7497: real time 94.8125
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.5656: real time 0.5931
MIXING: cpu time 0.0710: real time 0.0709
--------------------------------------------
LOOP: cpu time 95.5808: real time 95.6711
eigenvalue-minimisations : 9796
total energy-change (2. order) : 0.8130653E+08 (-0.5046791E+08)
number of electron 1147.5136192 magnetization
augmentation part 194.8719737 magnetization
Broyden mixing:
rms(total) = 0.21662E+03 rms(broyden)= 0.21661E+03
rms(prec ) = 0.24013E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3981
2.4466 1.0527 1.0527 1.0024 1.0024 0.7955 0.7955 0.6552 0.6552 0.5844
0.5844 0.5657 0.4425 0.4425 0.3236 0.3236 0.3913 0.3913 0.3610 0.3610
0.2465 0.2465 0.3009 0.3009 0.2846 0.2305 0.2305 0.2509 0.0750 0.2269
0.1007 0.1007 0.1655 0.1655 0.1174 0.0308 0.0260 0.0260 0.0151 0.0121
0.0121 0.0268 0.0403 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -604122.45471436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6452.79302752
PAW double counting = 762058.54050375 -760296.60061138
entropy T*S EENTRO = 0.03592984
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 0.1578: real time 0.1578
SETDIJ: cpu time 0.0581: real time 0.0581
EDDAV: cpu time 59.1163: real time 59.1902
DOS: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 59.3376: real time 59.4115
eigenvalue-minimisations : 9140
total energy-change (2. order) :-0.3702448E+10 (-0.3885507E+10)
number of electron 1147.5136192 magnetization
augmentation part 194.8719737 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 417771.88374502
-Hartree energ DENC = -604159.99300269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6340.77374921
PAW double counting = 764677.77764768 -762918.69457110
entropy T*S EENTRO = -0.01130304
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 -73.6656 2 -74.7592 3 -71.5195 4 -72.1872 5 -73.2256
6 -71.5428 7 -72.6395 8 -75.5116 9 -75.4436 10 -73.8357
11 -72.0608 12 -73.5477 13 -76.6125 14 -70.5325 15 -71.7415
16 -72.2039 17 -73.3819 18 -71.2119 19-122.2754 20 -75.2747
21 -74.8237 22 -72.0274 23 -70.8365 24 -73.4885 25 -73.9914
26 -92.0779 27 -72.1332 28 -72.5721 29 -73.3270 30 -71.3494
31-134.8292 32 -76.5778 33 -74.8839 34 -71.7394 35 -71.1682
36 -73.3711 37 -76.2049 38 -72.8669 39 -71.4737 40 -72.4085
41 -73.2824 42 -71.9819 43-127.6811 44 -74.4683 45 -75.2414
46 -72.4919 47 -71.4805 48 -73.3977 49 -76.7490 50 -73.9668
51 -72.1128 52 -71.8154 53 -73.2531 54 -72.0930 55 -75.8826
56 -74.4085 57 -74.8853 58 -72.1755 59 -71.8918 60 -73.3954
61 -76.1136 62 -71.0319 63 -71.6117 64 -72.6343 65 -73.1347
66 -71.3429 67 -84.2101 68 -75.0700 69 -74.9897 70 -71.5371
71 -71.8582 72 -74.4202 73 -76.2113 74 -82.1066 75 -71.8506
76 -72.2752 77 -73.2669 78 -71.2088 79-122.0226 80 -75.7178
81 -74.8889 82 -71.3708 83 -70.9562 84 -73.0860 85 -72.4801
86 -72.2792 87 -71.8144 88 -72.3244 89 -73.0836 90 -71.6900
91 -74.9587 92 -75.4959 93 -74.4413 94 -72.6644 95 -71.4029
96 -73.5752 97 -77.4523 98 -75.7432 99 -71.8534 100 -72.2881
101 -73.2006 102 -71.5768 103 -60.1256 104 -75.9288 105 -75.0179
106 -72.4118 107 -74.7292 108 -73.1679 109-107.8891
E-fermi : 7.0568 XC(G=0): -7.1549 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
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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 0.4106: real time 0.4175
FORLOC: cpu time 0.1733: real time 0.1732
FORNL : cpu time 3.9280: real time 3.9299
STRESS: cpu time 11.3520: real time 11.3708
-----------------------------------------------------------------------------
| |
| 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 : 5242 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------