vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 14:17:34
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.082 0.084 0.200- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.973 0.974 0.889- 91 1.93 74 2.15 98 2.99
3 0.082 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- 5 2.71 17 2.71 41 2.71 53 2.71 39 2.71 15 2.71 51 2.71 3 2.71
5 0.082 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
50 2.85
6 0.249 0.251 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 47 2.71 23 2.71 59 2.71
7 0.530 0.636 0.797- 31 2.44 43 2.46
8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 37 2.71 13 2.71 49 2.71 1 2.71
9 0.082 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- 11 2.71 23 2.71 47 2.71 59 2.71 109 3.00
11 0.082 0.084 0.636- 109 1.90 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71
6 2.71
12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 41 2.71 17 2.71 53 2.71 5 2.71
13 0.082 0.418 0.200- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.200 0.511 0.765- 19 0.69 86 1.74 31 2.23 22 2.32
15 0.082 0.418 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- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.082 0.418 0.418- 50 2.53 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71
12 2.71 67 3.08
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.194 0.577 0.775- 14 0.69 31 1.64 86 1.87 22 2.51
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71
21 0.082 0.418 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
67 2.97 50 3.03
22 0.249 0.584 0.690- 14 2.32 19 2.51 23 2.71 59 2.71 35 2.71 71 2.71
23 0.082 0.418 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.792 0.377 0.947-
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.249 0.918 0.472- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.082 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 0.918 0.581- 109 2.37 39 2.71 3 2.71 63 2.71 27 2.71 11 2.71 47 2.71 71 2.71
35 2.71
31 0.283 0.717 0.792- 19 1.64 43 2.21 14 2.23 7 2.44
32 0.249 0.918 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.249 0.918 0.690- 109 0.94 47 2.71 11 2.71 71 2.71 35 2.71
35 0.082 0.751 0.636- 109 2.31 106 2.71 94 2.71 34 2.71 22 2.71 90 2.71 102 2.71 18 2.71
30 2.71
36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.677 0.155 0.769- 62 1.69 79 1.89 55 2.39 103 2.56 46 2.61
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 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.582 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 0.449 0.885 0.793- 79 1.67 31 2.21 62 2.30 7 2.46
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.582 0.251 0.690- 38 2.61 55 2.61 47 2.71 59 2.71 83 2.71 95 2.71 103 2.76
47 0.416 0.084 0.636- 109 2.47 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71
6 2.71
48 0.582 0.251 0.364- 67 2.37 57 2.71 45 2.71 81 2.71 93 2.71 41 2.71 53 2.71 89 2.71
77 2.71 50 2.88
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.884 0.280 0.379- 84 0.60 67 0.99 89 2.13 77 2.50 17 2.53 93 2.71 76 2.72 5 2.85
48 2.88 96 2.91 81 3.01 21 3.03
51 0.416 0.418 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.582 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 0.418 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.582 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.815 0.335 0.732- 103 0.18 82 1.72 38 2.39 86 2.61 46 2.61 94 2.80 95 2.94
56 0.582 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 0.418 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.582 0.584 0.690- 59 2.71 71 2.71 95 2.71 107 2.71
59 0.416 0.418 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.582 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 0.200- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.658 0.976 0.764- 79 0.69 38 1.69 43 2.30 70 2.31
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.582 0.918 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 0.582 0.918 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 0.818 0.338 0.360- 50 0.99 84 1.23 93 1.77 89 1.94 48 2.37 96 2.49 81 2.87 21 2.97
77 2.98 17 3.08
68 0.582 0.918 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 68 2.71 56 2.71 32 2.71 20 2.71
70 0.582 0.918 0.690- 62 2.31 79 2.49 47 2.71 71 2.71 83 2.71 107 2.71
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
109 2.79
72 0.582 0.918 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 0.200- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.197 0.969 0.904- 2 2.15 98 2.17 91 2.28
75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71
50 2.72
77 0.749 0.084 0.418- 50 2.50 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71
84 2.71 67 2.98
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.592 0.973 0.775- 62 0.69 43 1.67 38 1.89 70 2.49
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
67 2.87 50 3.01
82 0.916 0.251 0.690- 103 1.66 55 1.72 11 2.71 23 2.71 95 2.71 83 2.71
83 0.749 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 50 0.60 67 1.23 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71
89 2.71 77 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.016 0.491 0.768- 14 1.74 19 1.87 103 2.46 94 2.60 55 2.61
87 0.749 0.418 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.472- 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 0.418 0.418- 67 1.94 50 2.13 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71
48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.034 0.134 0.927- 2 1.93 98 1.98 74 2.28
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 0.418 0.309- 67 1.77 50 2.71 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71
80 2.71 44 2.71
94 0.916 0.584 0.690- 86 2.60 103 2.65 23 2.71 95 2.71 35 2.71 107 2.71 55 2.80
95 0.749 0.418 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
103 2.92 55 2.94
96 0.916 0.584 0.364- 67 2.49 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71
101 2.71 50 2.91
97 0.749 0.751 0.200- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.201 0.196 0.890- 91 1.98 74 2.17 2 2.99
99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 88 2.71 64 2.71 100 2.71 52 2.71
100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.749 0.751 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 96 2.71 72 2.71 108 2.71
102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.831 0.345 0.730- 55 0.18 82 1.66 86 2.46 38 2.56 94 2.65 46 2.76 95 2.92
104 0.916 0.918 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 92 2.71 68 2.71 104 2.71 56 2.71
106 0.916 0.918 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 109 2.87
107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 90 2.71 66 2.71 102 2.71 54 2.71
108 0.916 0.918 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.207 0.947 0.662- 34 0.94 11 1.90 35 2.31 30 2.37 47 2.47 71 2.79 106 2.87 10 3.00
-----------------------------------------------------------------------------
| |
| 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)
0.082472080 0.084183080 0.200461940
0.972711140 0.974084810 0.889361900
0.082472080 0.084183080 0.526814190
0.249138750 0.250849750 0.472422770
0.082472080 0.084183080 0.418031360
0.249138750 0.250849750 0.581205600
0.529536890 0.636158260 0.797107520
0.249138750 0.250849750 0.254856480
0.082472080 0.084183080 0.309248530
0.249138750 0.250849750 0.689988430
0.082472080 0.084183080 0.635597020
0.249138750 0.250849750 0.363639940
0.082472080 0.417516420 0.200461940
0.199596740 0.510952540 0.765388870
0.082472080 0.417516420 0.526814190
0.249138750 0.584183080 0.472422770
0.082472080 0.417516420 0.418031360
0.249138750 0.584183080 0.581205600
0.193509630 0.577400120 0.775324780
0.249138750 0.584183080 0.254856480
0.082472080 0.417516420 0.309248530
0.249138750 0.584183080 0.689988430
0.082472080 0.417516420 0.635597020
0.249138750 0.584183080 0.363639940
0.082472080 0.750849750 0.200461940
0.791800790 0.376897540 0.946693160
0.082472080 0.750849750 0.526814190
0.249138750 0.917516420 0.472422770
0.082472080 0.750849750 0.418031360
0.249138750 0.917516420 0.581205600
0.283489790 0.717387760 0.792162910
0.249138750 0.917516420 0.254856480
0.082472080 0.750849750 0.309248530
0.249138750 0.917516420 0.689988430
0.082472080 0.750849750 0.635597020
0.249138750 0.917516420 0.363639940
0.415805420 0.084183080 0.200461940
0.677488600 0.154624970 0.769301120
0.415805420 0.084183080 0.526814190
0.582472080 0.250849750 0.472422770
0.415805420 0.084183080 0.418031360
0.582472080 0.250849750 0.581205600
0.448711830 0.884605750 0.792843300
0.582472080 0.250849750 0.254856480
0.415805420 0.084183080 0.309248530
0.582472080 0.250849750 0.689988430
0.415805420 0.084183080 0.635597020
0.582472080 0.250849750 0.363639940
0.415805420 0.417516420 0.200461940
0.883949900 0.279797770 0.379174550
0.415805420 0.417516420 0.526814190
0.582472080 0.584183080 0.472422770
0.415805420 0.417516420 0.418031360
0.582472080 0.584183080 0.581205600
0.815087200 0.334746520 0.731627620
0.582472080 0.584183080 0.254856480
0.415805420 0.417516420 0.309248530
0.582472080 0.584183080 0.689988430
0.415805420 0.417516420 0.635597020
0.582472080 0.584183080 0.363639940
0.415805420 0.750849750 0.200461940
0.658214740 0.976383630 0.763968400
0.415805420 0.750849750 0.526814190
0.582472080 0.917516420 0.472422770
0.415805420 0.750849750 0.418031360
0.582472080 0.917516420 0.581205600
0.818482320 0.338116060 0.360055520
0.582472080 0.917516420 0.254856480
0.415805420 0.750849750 0.309248530
0.582472080 0.917516420 0.689988430
0.415805420 0.750849750 0.635597020
0.582472080 0.917516420 0.363639940
0.749138750 0.084183080 0.200461940
0.197106700 0.969432610 0.903860620
0.749138750 0.084183080 0.526814190
0.915805420 0.250849750 0.472422770
0.749138750 0.084183080 0.418031360
0.915805420 0.250849750 0.581205600
0.592077290 0.972716060 0.774502380
0.915805420 0.250849750 0.254856480
0.749138750 0.084183080 0.309248530
0.915805420 0.250849750 0.689988430
0.749138750 0.084183080 0.635597020
0.915805420 0.250849750 0.363639940
0.749138750 0.417516420 0.200461940
0.015525960 0.490719570 0.768302950
0.749138750 0.417516420 0.526814190
0.915805420 0.584183080 0.472422770
0.749138750 0.417516420 0.418031360
0.915805420 0.584183080 0.581205600
0.033644320 0.133955730 0.926661780
0.915805420 0.584183080 0.254856480
0.749138750 0.417516420 0.309248530
0.915805420 0.584183080 0.689988430
0.749138750 0.417516420 0.635597020
0.915805420 0.584183080 0.363639940
0.749138750 0.750849750 0.200461940
0.200755920 0.196397800 0.890073870
0.749138750 0.750849750 0.526814190
0.915805420 0.917516420 0.472422770
0.749138750 0.750849750 0.418031360
0.915805420 0.917516420 0.581205600
0.831078780 0.344806040 0.730410070
0.915805420 0.917516420 0.254856480
0.749138750 0.750849750 0.309248530
0.915805420 0.917516420 0.689988430
0.749138750 0.750849750 0.635597020
0.915805420 0.917516420 0.363639940
0.207247790 0.946669190 0.661954580
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)
0.08247208 0.08418308 0.20046194
0.97271114 0.97408481 0.88936190
0.08247208 0.08418308 0.52681419
0.24913875 0.25084975 0.47242277
0.08247208 0.08418308 0.41803136
0.24913875 0.25084975 0.58120560
0.52953689 0.63615826 0.79710752
0.24913875 0.25084975 0.25485648
0.08247208 0.08418308 0.30924853
0.24913875 0.25084975 0.68998843
0.08247208 0.08418308 0.63559702
0.24913875 0.25084975 0.36363994
0.08247208 0.41751642 0.20046194
0.19959674 0.51095254 0.76538887
0.08247208 0.41751642 0.52681419
0.24913875 0.58418308 0.47242277
0.08247208 0.41751642 0.41803136
0.24913875 0.58418308 0.58120560
0.19350963 0.57740012 0.77532478
0.24913875 0.58418308 0.25485648
0.08247208 0.41751642 0.30924853
0.24913875 0.58418308 0.68998843
0.08247208 0.41751642 0.63559702
0.24913875 0.58418308 0.36363994
0.08247208 0.75084975 0.20046194
0.79180079 0.37689754 0.94669316
0.08247208 0.75084975 0.52681419
0.24913875 0.91751642 0.47242277
0.08247208 0.75084975 0.41803136
0.24913875 0.91751642 0.58120560
0.28348979 0.71738776 0.79216291
0.24913875 0.91751642 0.25485648
0.08247208 0.75084975 0.30924853
0.24913875 0.91751642 0.68998843
0.08247208 0.75084975 0.63559702
0.24913875 0.91751642 0.36363994
0.41580542 0.08418308 0.20046194
0.67748860 0.15462497 0.76930112
0.41580542 0.08418308 0.52681419
0.58247208 0.25084975 0.47242277
0.41580542 0.08418308 0.41803136
0.58247208 0.25084975 0.58120560
0.44871183 0.88460575 0.79284330
0.58247208 0.25084975 0.25485648
0.41580542 0.08418308 0.30924853
0.58247208 0.25084975 0.68998843
0.41580542 0.08418308 0.63559702
0.58247208 0.25084975 0.36363994
0.41580542 0.41751642 0.20046194
0.88394990 0.27979777 0.37917455
0.41580542 0.41751642 0.52681419
0.58247208 0.58418308 0.47242277
0.41580542 0.41751642 0.41803136
0.58247208 0.58418308 0.58120560
0.81508720 0.33474652 0.73162762
0.58247208 0.58418308 0.25485648
0.41580542 0.41751642 0.30924853
0.58247208 0.58418308 0.68998843
0.41580542 0.41751642 0.63559702
0.58247208 0.58418308 0.36363994
0.41580542 0.75084975 0.20046194
0.65821474 0.97638363 0.76396840
0.41580542 0.75084975 0.52681419
0.58247208 0.91751642 0.47242277
0.41580542 0.75084975 0.41803136
0.58247208 0.91751642 0.58120560
0.81848232 0.33811606 0.36005552
0.58247208 0.91751642 0.25485648
0.41580542 0.75084975 0.30924853
0.58247208 0.91751642 0.68998843
0.41580542 0.75084975 0.63559702
0.58247208 0.91751642 0.36363994
0.74913875 0.08418308 0.20046194
0.19710670 0.96943261 0.90386062
0.74913875 0.08418308 0.52681419
0.91580542 0.25084975 0.47242277
0.74913875 0.08418308 0.41803136
0.91580542 0.25084975 0.58120560
0.59207729 0.97271606 0.77450238
0.91580542 0.25084975 0.25485648
0.74913875 0.08418308 0.30924853
0.91580542 0.25084975 0.68998843
0.74913875 0.08418308 0.63559702
0.91580542 0.25084975 0.36363994
0.74913875 0.41751642 0.20046194
0.01552596 0.49071957 0.76830295
0.74913875 0.41751642 0.52681419
0.91580542 0.58418308 0.47242277
0.74913875 0.41751642 0.41803136
0.91580542 0.58418308 0.58120560
0.03364432 0.13395573 0.92666178
0.91580542 0.58418308 0.25485648
0.74913875 0.41751642 0.30924853
0.91580542 0.58418308 0.68998843
0.74913875 0.41751642 0.63559702
0.91580542 0.58418308 0.36363994
0.74913875 0.75084975 0.20046194
0.20075592 0.19639780 0.89007387
0.74913875 0.75084975 0.52681419
0.91580542 0.91751642 0.47242277
0.74913875 0.75084975 0.41803136
0.91580542 0.91751642 0.58120560
0.83107878 0.34480604 0.73041007
0.91580542 0.91751642 0.25485648
0.74913875 0.75084975 0.30924853
0.91580542 0.91751642 0.68998843
0.74913875 0.75084975 0.63559702
0.91580542 0.91751642 0.36363994
0.20724779 0.94666919 0.66195458
position of ions in cartesian coordinates (Angst):
0.77496210 0.79103978 5.77196078
9.14023586 9.15314377 25.60766400
0.77496210 0.79103978 15.16871902
2.34107213 2.35714981 13.60261054
0.77496210 0.79103978 12.03650236
2.34107213 2.35714981 16.73482720
4.97587811 5.97776288 22.95135596
2.34107213 2.35714981 7.33815909
0.77496210 0.79103978 8.90428570
2.34107213 2.35714981 19.86704386
0.77496210 0.79103978 18.30093568
2.34107213 2.35714981 10.47039388
0.77496210 3.92325984 5.77196078
1.87554270 4.80124729 22.03807135
0.77496210 3.92325984 15.16871902
2.34107213 5.48936978 13.60261054
0.77496210 3.92325984 12.03650236
2.34107213 5.48936978 16.73482720
1.81834420 5.42563261 22.32415899
2.34107213 5.48936978 7.33815909
0.77496210 3.92325984 8.90428570
2.34107213 5.48936978 19.86704386
0.77496210 3.92325984 18.30093568
2.34107213 5.48936978 10.47039388
0.77496210 7.05547981 5.77196078
7.44028281 3.54157804 27.25842016
0.77496210 7.05547981 15.16871902
2.34107213 8.62158984 13.60261054
0.77496210 7.05547981 12.03650236
2.34107213 8.62158984 16.73482720
2.66385717 6.74104887 22.80898432
2.34107213 8.62158984 7.33815909
0.77496210 7.05547981 8.90428570
2.34107213 8.62158984 19.86704386
0.77496210 7.05547981 18.30093568
2.34107213 8.62158984 10.47039388
3.90718216 0.79103978 5.77196078
6.36613003 1.45295827 22.15071794
3.90718216 0.79103978 15.16871902
5.47329210 2.35714981 13.60261054
3.90718216 0.79103978 12.03650236
5.47329210 2.35714981 16.73482720
4.21639250 8.31233947 22.82857499
5.47329210 2.35714981 7.33815909
3.90718216 0.79103978 8.90428570
5.47329210 2.35714981 19.86704386
3.90718216 0.79103978 18.30093568
5.47329210 2.35714981 10.47039388
3.90718216 3.92325984 5.77196078
8.30617667 2.62916451 10.91768657
3.90718216 3.92325984 15.16871902
5.47329210 5.48936978 13.60261054
3.90718216 3.92325984 12.03650236
5.47329210 5.48936978 16.73482720
7.65909729 3.14549923 21.06597355
5.47329210 5.48936978 7.33815909
3.90718216 3.92325984 8.90428570
5.47329210 5.48936978 19.86704386
3.90718216 3.92325984 18.30093568
5.47329210 5.48936978 10.47039388
3.90718216 7.05547981 5.77196078
6.18502012 9.17474500 21.99717133
3.90718216 7.05547981 15.16871902
5.47329210 8.62158984 13.60261054
3.90718216 7.05547981 12.03650236
5.47329210 8.62158984 16.73482720
7.69100008 3.17716166 10.36718660
5.47329210 8.62158984 7.33815909
3.90718216 7.05547981 8.90428570
5.47329210 8.62158984 19.86704386
3.90718216 7.05547981 18.30093568
5.47329210 8.62158984 10.47039388
7.03940213 0.79103978 5.77196078
1.85214464 9.10942863 26.02512999
7.03940213 0.79103978 15.16871902
8.60551216 2.35714981 13.60261054
7.03940213 0.79103978 12.03650236
8.60551216 2.35714981 16.73482720
5.56354899 9.14028209 22.30047938
8.60551216 2.35714981 7.33815909
7.03940213 0.79103978 8.90428570
8.60551216 2.35714981 19.86704386
7.03940213 0.79103978 18.30093568
8.60551216 2.35714981 10.47039388
7.03940213 3.92325984 5.77196078
0.14589217 4.61112495 22.12197733
7.03940213 3.92325984 15.16871902
8.60551216 5.48936978 13.60261054
7.03940213 3.92325984 12.03650236
8.60551216 5.48936978 16.73482720
0.31614424 1.25873645 26.68165063
8.60551216 5.48936978 7.33815909
7.03940213 3.92325984 8.90428570
8.60551216 5.48936978 19.86704386
7.03940213 3.92325984 18.30093568
8.60551216 5.48936978 10.47039388
7.03940213 7.05547981 5.77196078
1.88643512 1.84548335 25.62816396
7.03940213 7.05547981 15.16871902
8.60551216 8.62158984 13.60261054
7.03940213 7.05547981 12.03650236
8.60551216 8.62158984 16.73482720
7.80936473 3.24002512 21.03091627
8.60551216 8.62158984 7.33815909
7.03940213 7.05547981 8.90428570
8.60551216 8.62158984 19.86704386
7.03940213 7.05547981 18.30093568
8.60551216 8.62158984 10.47039388
1.94743702 8.89552851 19.05985681
--------------------------------------------------------------------------------------------------------
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 435994. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22841. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0002: real time 0.0002
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 0.1794: real time 0.1794
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3930: real time 0.3929
SETDIJ: cpu time 0.0994: real time 0.0993
EDDAV: cpu time 157.4861: real time 157.6395
DOS: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 157.9857: real time 158.1389
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.2954518E+05 (-0.7341797E+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 = 504595.41183678
-Hartree energ DENC = -680274.44055746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7390.63621087
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01288078
eigenvalues EBANDS = -15711.98355623
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29545.17751840 eV
energy without entropy = 29545.16463763 energy(sigma->0) = 29545.17322481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 113.4977: real time 113.5950
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 113.5020: real time 113.5993
eigenvalue-minimisations : 7880
total energy-change (2. order) :-0.1421888E+05 (-0.1369030E+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 = 504595.41183678
-Hartree energ DENC = -680274.44055746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7390.63621087
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02845716
eigenvalues EBANDS = -29930.82717233
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15326.29256436 eV
energy without entropy = 15326.32102153 energy(sigma->0) = 15326.30205008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 130.0314: real time 130.1098
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 130.0353: real time 130.1136
eigenvalue-minimisations : 10112
total energy-change (2. order) :-0.7915196E+03 (-0.7474042E+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 = 504595.41183678
-Hartree energ DENC = -680274.44055746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7390.63621087
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.04690084
eigenvalues EBANDS = -30722.32836485
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14534.77292816 eV
energy without entropy = 14534.81982900 energy(sigma->0) = 14534.78856178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 119.1234: real time 119.1846
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 119.1270: real time 119.1882
eigenvalue-minimisations : 9288
total energy-change (2. order) :-0.4032565E+02 (-0.3862874E+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 = 504595.41183678
-Hartree energ DENC = -680274.44055746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7390.63621087
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.06294551
eigenvalues EBANDS = -30762.63796852
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14494.44727983 eV
energy without entropy = 14494.51022534 energy(sigma->0) = 14494.46826167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 133.0962: real time 133.1660
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6998: real time 0.7065
MIXING: cpu time 0.0306: real time 0.0307
--------------------------------------------
LOOP: cpu time 133.8315: real time 133.9081
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.2924482E+01 (-0.2871334E+01)
number of electron 1526.0004715 magnetization
augmentation part 285.9639772 magnetization
Broyden mixing:
rms(total) = 0.26012E+03 rms(broyden)= 0.26012E+03
rms(prec ) = 0.26019E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -680274.44055746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7390.63621087
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.05695554
eigenvalues EBANDS = -30765.56844086
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14491.52279746 eV
energy without entropy = 14491.57975300 energy(sigma->0) = 14491.54178264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1865: real time 0.1866
SETDIJ: cpu time 0.0686: real time 0.0686
EDDAV: cpu time 147.1964: real time 147.2782
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7294: real time 0.7369
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 148.1966: real time 148.2861
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.1313952E+04 (-0.8868022E+03)
number of electron 1526.0007405 magnetization
augmentation part 292.0047853 magnetization
Broyden mixing:
rms(total) = 0.63238E+02 rms(broyden)= 0.63235E+02
rms(prec ) = 0.73615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -685725.20494387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7345.23834651
PAW double counting = 1024365.40499258 -1022542.34762330
entropy T*S EENTRO = -0.00068474
eigenvalues EBANDS = -26447.40338723
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13177.57054728 eV
energy without entropy = 13177.57123202 energy(sigma->0) = 13177.57077552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2420: real time 0.2420
SETDIJ: cpu time 0.0992: real time 0.0992
EDDAV: cpu time 140.6899: real time 140.7715
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5771: real time 0.5852
MIXING: cpu time 0.0128: real time 0.0129
--------------------------------------------
LOOP: cpu time 141.6251: real time 141.7148
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.5892786E+05 (-0.7594300E+05)
number of electron 1526.0007499 magnetization
augmentation part 290.5862919 magnetization
Broyden mixing:
rms(total) = 0.23222E+03 rms(broyden)= 0.23222E+03
rms(prec ) = 0.25856E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5826
1.1564 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -651659.50887610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7335.17916669
PAW double counting = 1498462.64019278 -1496623.98838490
entropy T*S EENTRO = -0.00407748
eigenvalues EBANDS = -119446.48911278
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45750.28724447 eV
energy without entropy = -45750.28316700 energy(sigma->0) = -45750.28588531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2951: real time 0.2951
SETDIJ: cpu time 0.0719: real time 0.0719
EDDAV: cpu time 130.8191: real time 130.8695
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5884: real time 0.5962
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 131.7889: real time 131.8471
eigenvalue-minimisations : 9880
total energy-change (2. order) : 0.1868648E+05 (-0.3843187E+04)
number of electron 1526.0008396 magnetization
augmentation part 310.2114919 magnetization
Broyden mixing:
rms(total) = 0.27098E+03 rms(broyden)= 0.27098E+03
rms(prec ) = 0.29488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4377
1.1530 0.0801 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -653614.14703875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.17504992
PAW double counting = 1608121.73195079 -1606334.73664427
entropy T*S EENTRO = -0.00163005
eigenvalues EBANDS = -98725.70870760
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27063.80317264 eV
energy without entropy = -27063.80154259 energy(sigma->0) = -27063.80262929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1610: real time 0.1610
SETDIJ: cpu time 0.0683: real time 0.0683
EDDAV: cpu time 138.6942: real time 138.7629
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.5718: real time 0.5790
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 139.5137: real time 139.5895
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.2855304E+03 (-0.6050116E+03)
number of electron 1526.0008132 magnetization
augmentation part 303.0241833 magnetization
Broyden mixing:
rms(total) = 0.29389E+03 rms(broyden)= 0.29389E+03
rms(prec ) = 0.31701E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3355
1.1523 0.0771 0.0771 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -654127.99103759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7309.37937552
PAW double counting = 1604941.62318741 -1603149.69692007
entropy T*S EENTRO = 0.01303346
eigenvalues EBANDS = -98504.54501399
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27349.33352793 eV
energy without entropy = -27349.34656139 energy(sigma->0) = -27349.33787242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1914: real time 0.1914
SETDIJ: cpu time 0.0736: real time 0.0736
EDDAV: cpu time 161.0395: real time 161.0848
DOS: cpu time 0.0080: real time 0.0080
CHARGE: cpu time 0.6161: real time 0.6238
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 161.9396: real time 161.9925
eigenvalue-minimisations : 12008
total energy-change (2. order) : 0.2350553E+04 (-0.7133442E+02)
number of electron 1526.0007945 magnetization
augmentation part 302.6599045 magnetization
Broyden mixing:
rms(total) = 0.29176E+03 rms(broyden)= 0.29176E+03
rms(prec ) = 0.31507E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3869
1.1964 0.2432 0.2432 0.1597 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -655255.51714599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7310.91895160
PAW double counting = 1617889.09213874 -1616097.15822282
entropy T*S EENTRO = 0.00150985
eigenvalues EBANDS = -95028.00110718
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24998.78002847 eV
energy without entropy = -24998.78153832 energy(sigma->0) = -24998.78053176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2126: real time 0.2126
SETDIJ: cpu time 0.1056: real time 0.1056
EDDAV: cpu time 114.3441: real time 114.4057
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5146: real time 0.5217
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 115.1909: real time 115.2595
eigenvalue-minimisations : 9552
total energy-change (2. order) : 0.1111929E+05 (-0.5744023E+02)
number of electron 1526.0008257 magnetization
augmentation part 306.4671649 magnetization
Broyden mixing:
rms(total) = 0.22689E+03 rms(broyden)= 0.22689E+03
rms(prec ) = 0.25018E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
1.1730 0.4498 0.4498 0.3174 0.2339 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -658177.24451469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7322.74129703
PAW double counting = 1768766.31159921 -1766950.62120827
entropy T*S EENTRO = 0.00131571
eigenvalues EBANDS = -81022.56236078
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13879.49002446 eV
energy without entropy = -13879.49134017 energy(sigma->0) = -13879.49046303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1490: real time 0.1489
SETDIJ: cpu time 0.0494: real time 0.0494
EDDAV: cpu time 137.0386: real time 137.1037
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5399: real time 0.5463
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 137.7903: real time 137.8618
eigenvalue-minimisations : 12556
total energy-change (2. order) : 0.2926847E+05 (-0.1975284E+05)
number of electron 1526.0007900 magnetization
augmentation part 327.8598211 magnetization
Broyden mixing:
rms(total) = 0.75941E+02 rms(broyden)= 0.75928E+02
rms(prec ) = 0.77763E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5273
1.7264 0.4179 0.4179 0.4893 0.0997 0.3076 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -679487.80682776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7356.63457720
PAW double counting = 2024267.85915985 -2022356.85418200
entropy T*S EENTRO = 0.02892244
eigenvalues EBANDS = -30572.77002768
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15388.97546939 eV
energy without entropy = 15388.94654694 energy(sigma->0) = 15388.96582857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1464: real time 0.1464
SETDIJ: cpu time 0.0502: real time 0.0502
EDDAV: cpu time 114.2902: real time 114.3419
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5742: real time 0.5825
MIXING: cpu time 0.0109: real time 0.0110
--------------------------------------------
LOOP: cpu time 115.0755: real time 115.1355
eigenvalue-minimisations : 10036
total energy-change (2. order) :-0.5404174E+04 (-0.5055284E+04)
number of electron 1526.0006807 magnetization
augmentation part 301.5546243 magnetization
Broyden mixing:
rms(total) = 0.74404E+02 rms(broyden)= 0.74402E+02
rms(prec ) = 0.91449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5333
1.8475 0.7441 0.3858 0.3858 0.0998 0.2963 0.2963 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -685082.82464250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7387.60927070
PAW double counting = 2902903.53669588 -2900935.89323218
entropy T*S EENTRO = -0.00611334
eigenvalues EBANDS = -30469.50401089
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9984.80181499 eV
energy without entropy = 9984.80792833 energy(sigma->0) = 9984.80385277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1606: real time 0.1606
SETDIJ: cpu time 0.0672: real time 0.0672
EDDAV: cpu time 105.8250: real time 105.9146
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5697: real time 0.5754
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 106.6379: real time 106.7332
eigenvalue-minimisations : 8680
total energy-change (2. order) :-0.8099080E+03 (-0.6658291E+03)
number of electron 1526.0007303 magnetization
augmentation part 309.8930636 magnetization
Broyden mixing:
rms(total) = 0.10281E+03 rms(broyden)= 0.10281E+03
rms(prec ) = 0.11870E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
1.9091 0.7856 0.4654 0.4114 0.4114 0.3721 0.3721 0.0998 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -682630.42674030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7372.98807962
PAW double counting = 3005544.28679254 -3003610.98528148
entropy T*S EENTRO = 0.02484841
eigenvalues EBANDS = -33682.87777284
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9174.89377328 eV
energy without entropy = 9174.86892487 energy(sigma->0) = 9174.88549048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1604: real time 0.1604
SETDIJ: cpu time 0.0637: real time 0.0637
EDDAV: cpu time 107.9728: real time 108.0377
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5597: real time 0.5677
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 108.7718: real time 108.8446
eigenvalue-minimisations : 9304
total energy-change (2. order) :-0.5402992E+03 (-0.4648207E+03)
number of electron 1526.0008023 magnetization
augmentation part 307.2098930 magnetization
Broyden mixing:
rms(total) = 0.11370E+03 rms(broyden)= 0.11370E+03
rms(prec ) = 0.12859E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5331
1.8644 0.6459 0.7800 0.4118 0.4118 0.3853 0.3853 0.0998 0.2181 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -676200.96989860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7377.01610737
PAW double counting = 3186017.41182756 -3184087.61032279
entropy T*S EENTRO = -0.00501130
eigenvalues EBANDS = -40653.13199965
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8634.59454992 eV
energy without entropy = 8634.59956122 energy(sigma->0) = 8634.59622036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1700: real time 0.1700
SETDIJ: cpu time 0.0643: real time 0.0643
EDDAV: cpu time 108.0185: real time 108.0954
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6178: real time 0.6279
MIXING: cpu time 0.0833: real time 0.0833
--------------------------------------------
LOOP: cpu time 108.9581: real time 109.0451
eigenvalue-minimisations : 8792
total energy-change (2. order) : 0.2499122E+04 (-0.5958954E+02)
number of electron 1526.0007585 magnetization
augmentation part 314.0732189 magnetization
Broyden mixing:
rms(total) = 0.95776E+02 rms(broyden)= 0.95776E+02
rms(prec ) = 0.10718E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
1.9651 0.6637 0.8039 0.4074 0.4074 0.0998 0.3599 0.3599 0.2188 0.2164
0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -676641.52555151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7364.01007426
PAW double counting = 3161672.61170881 -3159766.24577111
entropy T*S EENTRO = -0.05064500
eigenvalues EBANDS = -37676.96743009
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11133.71623268 eV
energy without entropy = 11133.76687768 energy(sigma->0) = 11133.73311434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0801: real time 0.0801
EDDAV: cpu time 106.0915: real time 106.1538
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5414: real time 0.5486
MIXING: cpu time 0.0126: real time 0.0126
--------------------------------------------
LOOP: cpu time 106.9460: real time 107.0154
eigenvalue-minimisations : 8624
total energy-change (2. order) : 0.1543002E+03 (-0.3203324E+02)
number of electron 1526.0008790 magnetization
augmentation part 308.0902808 magnetization
Broyden mixing:
rms(total) = 0.98202E+02 rms(broyden)= 0.98202E+02
rms(prec ) = 0.11101E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
2.0209 0.7434 0.7971 0.4106 0.4106 0.4397 0.4397 0.0998 0.3619 0.3619
0.2184 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -677145.05687650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7369.63993929
PAW double counting = 3200545.21657204 -3198613.41630795
entropy T*S EENTRO = -0.07656235
eigenvalues EBANDS = -37050.17417899
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11288.01643287 eV
energy without entropy = 11288.09299522 energy(sigma->0) = 11288.04195365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1715: real time 0.1714
SETDIJ: cpu time 0.0502: real time 0.0502
EDDAV: cpu time 104.4975: real time 104.5811
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5871: real time 0.5938
MIXING: cpu time 0.0130: real time 0.0130
--------------------------------------------
LOOP: cpu time 105.3227: real time 105.4130
eigenvalue-minimisations : 8848
total energy-change (2. order) : 0.1091816E+04 (-0.2283534E+02)
number of electron 1526.0007840 magnetization
augmentation part 309.6288326 magnetization
Broyden mixing:
rms(total) = 0.75887E+02 rms(broyden)= 0.75887E+02
rms(prec ) = 0.88625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
2.3767 0.7868 0.8123 0.5525 0.5525 0.4199 0.4199 0.0998 0.3717 0.3717
0.2636 0.2224 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -677959.43135709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7369.05734598
PAW double counting = 3198961.04281980 -3197025.13641530
entropy T*S EENTRO = -0.00597690
eigenvalues EBANDS = -35147.57803698
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12379.83222683 eV
energy without entropy = 12379.83820373 energy(sigma->0) = 12379.83421913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1546: real time 0.1546
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 108.0578: real time 108.1167
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.6197: real time 0.6291
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 108.9124: real time 108.9807
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.1150777E+04 (-0.1328359E+03)
number of electron 1526.0053632 magnetization
augmentation part 305.5257623 magnetization
Broyden mixing:
rms(total) = 0.62800E+02 rms(broyden)= 0.62798E+02
rms(prec ) = 0.70757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
2.6373 0.8030 0.8419 0.6077 0.6077 0.4188 0.4188 0.0998 0.3928 0.3928
0.3207 0.2647 0.2105 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -680141.25403176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7370.82451119
PAW double counting = 3497758.17678598 -3495803.34033393
entropy T*S EENTRO = 0.01787912
eigenvalues EBANDS = -31835.69963416
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13530.60902376 eV
energy without entropy = 13530.59114464 energy(sigma->0) = 13530.60306405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2519: real time 0.2518
SETDIJ: cpu time 0.0862: real time 0.0862
EDDAV: cpu time 126.3759: real time 126.4318
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6129: real time 0.6204
MIXING: cpu time 0.0216: real time 0.0215
--------------------------------------------
LOOP: cpu time 127.3535: real time 127.4168
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.5694351E+03 (-0.8235891E+02)
number of electron 1525.9915234 magnetization
augmentation part 309.3114094 magnetization
Broyden mixing:
rms(total) = 0.72338E+02 rms(broyden)= 0.72337E+02
rms(prec ) = 0.83777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
2.2362 0.8193 0.6778 0.6778 0.6789 0.4165 0.4165 0.4883 0.4883 0.0998
0.3172 0.3172 0.2298 0.2298 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -679680.03007232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7370.54416575
PAW double counting = 3571867.76788079 -3569910.39662651
entropy T*S EENTRO = -0.07460691
eigenvalues EBANDS = -32868.52063733
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12961.17395080 eV
energy without entropy = 12961.24855771 energy(sigma->0) = 12961.19881977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2199: real time 0.2198
SETDIJ: cpu time 0.0936: real time 0.0935
EDDAV: cpu time 112.4525: real time 112.5275
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5210: real time 0.5328
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 113.3064: real time 113.3931
eigenvalue-minimisations : 9356
total energy-change (2. order) : 0.1066251E+04 (-0.1000620E+03)
number of electron 1526.5926960 magnetization
augmentation part 300.9906365 magnetization
Broyden mixing:
rms(total) = 0.39515E+02 rms(broyden)= 0.39513E+02
rms(prec ) = 0.46566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5587
2.3403 0.8225 0.7091 0.6653 0.6653 0.6229 0.6229 0.4152 0.4152 0.0998
0.3510 0.3510 0.2982 0.2193 0.1885 0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -681284.77518858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7365.78741317
PAW double counting = 3377006.67052596 -3375041.60367770
entropy T*S EENTRO = 0.03526086
eigenvalues EBANDS = -30200.57286657
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14027.42531445 eV
energy without entropy = 14027.39005359 energy(sigma->0) = 14027.41356083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1537: real time 0.1536
SETDIJ: cpu time 0.0520: real time 0.0519
EDDAV: cpu time 121.3627: real time 121.4096
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5519: real time 0.5579
MIXING: cpu time 0.0188: real time 0.0188
--------------------------------------------
LOOP: cpu time 122.1427: real time 122.1955
eigenvalue-minimisations : 10460
total energy-change (2. order) : 0.2538616E+03 (-0.8202514E+02)
number of electron 1529.2093614 magnetization
augmentation part 296.7340121 magnetization
Broyden mixing:
rms(total) = 0.49261E+02 rms(broyden)= 0.49260E+02
rms(prec ) = 0.51873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5381
2.2972 0.8237 0.8085 0.8085 0.6604 0.5706 0.5706 0.4151 0.4151 0.0998
0.3531 0.3531 0.2532 0.2234 0.1985 0.1482 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -679353.71893263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7359.95801468
PAW double counting = 3260946.97657527 -3258988.96943801
entropy T*S EENTRO = -0.01463731
eigenvalues EBANDS = -31864.82847299
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14281.28695634 eV
energy without entropy = 14281.30159365 energy(sigma->0) = 14281.29183544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1825: real time 0.1825
SETDIJ: cpu time 0.0469: real time 0.0469
EDDAV: cpu time 114.8429: real time 114.8925
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5191: real time 0.5285
MIXING: cpu time 0.0185: real time 0.0185
--------------------------------------------
LOOP: cpu time 115.6131: real time 115.6720
eigenvalue-minimisations : 9668
total energy-change (2. order) : 0.6572744E+02 (-0.3706019E+02)
number of electron 1531.1546122 magnetization
augmentation part 296.9877624 magnetization
Broyden mixing:
rms(total) = 0.50700E+02 rms(broyden)= 0.50699E+02
rms(prec ) = 0.52653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5290
2.3545 0.8240 0.8681 0.8681 0.6420 0.5428 0.5428 0.4150 0.4150 0.0998
0.3517 0.3517 0.2910 0.1964 0.1964 0.2193 0.1888 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -679353.11050080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7361.91871006
PAW double counting = 3225173.82760312 -3223230.31058097
entropy T*S EENTRO = -0.03997705
eigenvalues EBANDS = -31787.15470414
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14347.01439755 eV
energy without entropy = 14347.05437460 energy(sigma->0) = 14347.02772324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1551: real time 0.1551
SETDIJ: cpu time 0.0575: real time 0.0574
EDDAV: cpu time 132.4240: real time 132.4824
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5898: real time 0.5992
MIXING: cpu time 0.0187: real time 0.0187
--------------------------------------------
LOOP: cpu time 133.2494: real time 133.3172
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.1198801E+04 (-0.6128910E+03)
number of electron 1530.1643271 magnetization
augmentation part 297.3910712 magnetization
Broyden mixing:
rms(total) = 0.54439E+02 rms(broyden)= 0.54439E+02
rms(prec ) = 0.56628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
2.3491 0.8247 0.8835 0.8835 0.6361 0.5465 0.5465 0.4147 0.4147 0.0998
0.3537 0.3537 0.2462 0.2462 0.2841 0.2199 0.1905 0.1625 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -679186.27840864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7364.91210855
PAW double counting = 3246178.06530895 -3244242.00871518
entropy T*S EENTRO = -0.08817236
eigenvalues EBANDS = -33148.27236454
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13148.21360411 eV
energy without entropy = 13148.30177647 energy(sigma->0) = 13148.24299490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1645: real time 0.1644
SETDIJ: cpu time 0.0669: real time 0.0669
EDDAV: cpu time 119.3104: real time 119.3564
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.5842: real time 0.5923
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 120.1494: real time 120.2035
eigenvalue-minimisations : 9848
total energy-change (2. order) :-0.5618085E+04 (-0.1163783E+04)
number of electron 1544.9193777 magnetization
augmentation part 296.4774301 magnetization
Broyden mixing:
rms(total) = 0.57934E+02 rms(broyden)= 0.57932E+02
rms(prec ) = 0.59751E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
2.3697 0.8247 0.8854 0.8854 0.6262 0.5499 0.5499 0.4148 0.4148 0.0998
0.3547 0.3547 0.2265 0.2265 0.2827 0.2196 0.1909 0.1519 0.1342 0.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678951.67799837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7362.51200220
PAW double counting = 3246043.73825614 -3244104.37820890
entropy T*S EENTRO = 0.09930173
eigenvalues EBANDS = -39002.04860312
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7530.12859700 eV
energy without entropy = 7530.02929527 energy(sigma->0) = 7530.09549642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1657: real time 0.1657
SETDIJ: cpu time 0.0670: real time 0.0670
EDDAV: cpu time 125.2826: real time 125.3207
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5362: real time 0.5429
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 126.0753: real time 126.1201
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.9930508E+09 (-0.3322422E+09)
number of electron 1545.5844384 magnetization
augmentation part 264.9988527 magnetization
Broyden mixing:
rms(total) = 0.94648E+02 rms(broyden)= 0.94631E+02
rms(prec ) = 0.95726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4710
2.4310 0.8252 0.8804 0.8804 0.6210 0.5457 0.5457 0.4146 0.4146 0.0998
0.3542 0.3542 0.2307 0.2307 0.2858 0.2196 0.1897 0.1538 0.1000 0.1000
0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -679048.48869656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7410.90925807
PAW double counting = 3250474.60209636 -3248534.20533110
entropy T*S EENTRO = -0.02328100
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1610: real time 0.1610
SETDIJ: cpu time 0.0659: real time 0.0659
EDDAV: cpu time 110.1725: real time 110.2152
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5220: real time 0.5288
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 110.9468: real time 110.9961
eigenvalue-minimisations : 8840
total energy-change (2. order) : 0.6668814E+09 (-0.3228082E+09)
number of electron 1434.2685075 magnetization
augmentation part 260.6171615 magnetization
Broyden mixing:
rms(total) = 0.10482E+03 rms(broyden)= 0.10478E+03
rms(prec ) = 0.10759E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4485
2.4102 0.8250 0.8740 0.8740 0.6240 0.5460 0.5460 0.4146 0.4146 0.3535
0.3535 0.0998 0.2852 0.2304 0.2304 0.2196 0.1895 0.1551 0.0993 0.0993
0.0119 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678979.43980848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7417.28708419
PAW double counting = 3287299.72109642 -3285359.55923302
entropy T*S EENTRO = -0.00530906
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1470: real time 0.1470
SETDIJ: cpu time 0.0663: real time 0.0662
EDDAV: cpu time 103.7919: real time 103.8683
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.5647: real time 0.5742
MIXING: cpu time 0.0262: real time 0.0262
--------------------------------------------
LOOP: cpu time 104.6015: real time 104.6874
eigenvalue-minimisations : 8120
total energy-change (2. order) : 0.3001205E+09 (-0.1951312E+08)
number of electron 1299.7843255 magnetization
augmentation part 216.0702653 magnetization
Broyden mixing:
rms(total) = 0.12037E+03 rms(broyden)= 0.12032E+03
rms(prec ) = 0.12695E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
2.4158 0.8251 0.8703 0.8703 0.6243 0.5457 0.5457 0.4146 0.4146 0.3537
0.3537 0.0998 0.2845 0.2306 0.2306 0.2197 0.1893 0.1563 0.1060 0.0898
0.0180 0.0180 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678970.99086226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7096.81852155
PAW double counting = 3271395.53194010 -3269458.42073036
entropy T*S EENTRO = -0.01010382
eigenvalues EBANDS = -26087620.33633196
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26041375.52371943 eV
energy without entropy =-26041375.51361561 energy(sigma->0) =-26041375.52035149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1988: real time 0.1988
SETDIJ: cpu time 0.0870: real time 0.0870
EDDAV: cpu time 109.4654: real time 109.5282
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.5494: real time 0.5607
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 110.3418: real time 110.4159
eigenvalue-minimisations : 8320
total energy-change (2. order) :-0.3393413E+09 (-0.5950162E+08)
number of electron 1212.3428081 magnetization
augmentation part 213.3697362 magnetization
Broyden mixing:
rms(total) = 0.17142E+03 rms(broyden)= 0.17139E+03
rms(prec ) = 0.18053E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4119
2.4045 0.8249 0.8766 0.8766 0.6176 0.5455 0.5455 0.4147 0.4147 0.3538
0.3538 0.2851 0.0998 0.2294 0.2294 0.2197 0.1887 0.1592 0.1204 0.0677
0.0212 0.0212 0.0066 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678999.34424596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6758.81997185
PAW double counting = 3275220.52414589 -3273297.06984650
entropy T*S EENTRO = -0.00897613
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2682: real time 0.2681
SETDIJ: cpu time 0.0875: real time 0.0874
EDDAV: cpu time 102.6070: real time 102.6631
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.5698: real time 0.5798
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 103.5790: real time 103.6449
eigenvalue-minimisations : 8088
total energy-change (2. order) :-0.2869297E+10 (-0.2529630E+10)
number of electron 1084.8071111 magnetization
augmentation part 188.6734434 magnetization
Broyden mixing:
rms(total) = 0.19047E+03 rms(broyden)= 0.19045E+03
rms(prec ) = 0.20004E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3955
2.3932 0.8249 0.8826 0.8826 0.6134 0.5448 0.5448 0.4147 0.4147 0.3536
0.3536 0.2844 0.0998 0.2283 0.2283 0.2198 0.1889 0.1591 0.1217 0.0693
0.0209 0.0209 0.0067 0.0067 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -679037.94520194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6564.46247863
PAW double counting = 3274247.49934085 -3272348.26883873
entropy T*S EENTRO = 0.00932413
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1893: real time 0.1893
SETDIJ: cpu time 0.1087: real time 0.1087
EDDAV: cpu time 98.5274: real time 98.5764
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.5936: real time 0.6016
MIXING: cpu time 0.0364: real time 0.0364
--------------------------------------------
LOOP: cpu time 99.4624: real time 99.5194
eigenvalue-minimisations : 8008
total energy-change (2. order) : 0.8075157E+09 (-0.8948807E+09)
number of electron 1016.4692750 magnetization
augmentation part 103.7394289 magnetization
Broyden mixing:
rms(total) = 0.29318E+03 rms(broyden)= 0.29316E+03
rms(prec ) = 0.30117E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3803
2.3933 0.8249 0.8825 0.8825 0.6134 0.5448 0.5448 0.4147 0.4147 0.3536
0.3536 0.2844 0.2283 0.2283 0.0998 0.2198 0.1889 0.1591 0.1215 0.0697
0.0208 0.0208 0.0067 0.0067 0.0001 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678885.72957768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6281.62793133
PAW double counting = 3261103.93484369 -3259208.12837688
entropy T*S EENTRO = 0.05360690
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2973: real time 0.2972
SETDIJ: cpu time 0.0908: real time 0.0908
EDDAV: cpu time 112.3482: real time 112.3989
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.5936: real time 0.6007
MIXING: cpu time 0.0357: real time 0.0357
--------------------------------------------
LOOP: cpu time 113.3720: real time 113.4297
eigenvalue-minimisations : 8976
total energy-change (2. order) :-0.2046909E+10 (-0.2284751E+10)
number of electron 1034.4295684 magnetization
augmentation part 110.5320861 magnetization
Broyden mixing:
rms(total) = 0.27934E+03 rms(broyden)= 0.27933E+03
rms(prec ) = 0.28942E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
2.3963 0.8249 0.8841 0.8841 0.6126 0.5443 0.5443 0.4147 0.4147 0.3537
0.3537 0.2843 0.2287 0.2287 0.0998 0.2198 0.1890 0.1589 0.1229 0.0656
0.0211 0.0211 0.0102 0.0071 0.0071 0.0035 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678896.02287778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6140.22386344
PAW double counting = 3282234.17156806 -3280342.90908057
entropy T*S EENTRO = -0.02175372
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1709: real time 0.1709
SETDIJ: cpu time 0.0852: real time 0.0852
EDDAV: cpu time 113.2337: real time 113.2828
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6056: real time 0.6129
MIXING: cpu time 0.0400: real time 0.0400
--------------------------------------------
LOOP: cpu time 114.1404: real time 114.1968
eigenvalue-minimisations : 9136
total energy-change (2. order) :-0.1810261E+11 (-0.1708634E+11)
number of electron 1048.7577359 magnetization
augmentation part 100.0291998 magnetization
Broyden mixing:
rms(total) = 0.28755E+03 rms(broyden)= 0.28754E+03
rms(prec ) = 0.29721E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3514
2.3604 0.8249 0.8979 0.8979 0.6086 0.5440 0.5440 0.4148 0.4148 0.3540
0.3540 0.2844 0.2196 0.2132 0.2132 0.0998 0.1895 0.1553 0.1105 0.0504
0.0234 0.0234 0.0132 0.0089 0.0089 0.0045 0.0045 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678917.82589214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6185.39292670
PAW double counting = 3281892.25516321 -3280003.33167125
entropy T*S EENTRO = -0.11214432
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1685: real time 0.1685
SETDIJ: cpu time 0.0783: real time 0.0783
EDDAV: cpu time 125.0938: real time 125.1465
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5457: real time 0.5541
MIXING: cpu time 0.0355: real time 0.0355
--------------------------------------------
LOOP: cpu time 125.9264: real time 125.9876
eigenvalue-minimisations : 10480
total energy-change (2. order) : 0.1317903E+11 (-0.6583546E+10)
number of electron 1142.8235992 magnetization
augmentation part 84.4911083 magnetization
Broyden mixing:
rms(total) = 0.29763E+03 rms(broyden)= 0.29761E+03
rms(prec ) = 0.30633E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3404
2.3584 0.8248 0.8931 0.8931 0.6113 0.5441 0.5441 0.4148 0.4148 0.3539
0.3539 0.2837 0.2197 0.2144 0.2144 0.0998 0.1890 0.1581 0.1202 0.0576
0.0248 0.0248 0.0189 0.0088 0.0088 0.0066 0.0066 0.0057 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678784.68070001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6203.77302469
PAW double counting = 3257265.50147310 -3255370.42670436
entropy T*S EENTRO = 0.02851945
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1719: real time 0.1722
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 125.5032: real time 125.5566
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5958: real time 0.6064
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 126.3910: real time 126.4554
eigenvalue-minimisations : 10028
total energy-change (2. order) : 0.6613257E+10 (-0.7974565E+09)
number of electron 1087.2940583 magnetization
augmentation part 42.8683417 magnetization
Broyden mixing:
rms(total) = 0.27873E+03 rms(broyden)= 0.27869E+03
rms(prec ) = 0.28753E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3298
2.3684 0.8249 0.8911 0.8911 0.6138 0.5437 0.5437 0.4148 0.4148 0.3539
0.3539 0.2842 0.2185 0.2185 0.0998 0.2197 0.1890 0.1584 0.1256 0.0502
0.0266 0.0266 0.0163 0.0097 0.0097 0.0057 0.0062 0.0062 0.0065 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678797.76701385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6399.79289869
PAW double counting = 3258504.94915671 -3256595.29827306
entropy T*S EENTRO = -0.00724834
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1794: real time 0.1794
SETDIJ: cpu time 0.0964: real time 0.0964
EDDAV: cpu time 130.9247: real time 131.0337
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.7578: real time 0.7645
MIXING: cpu time 0.0349: real time 0.0349
--------------------------------------------
LOOP: cpu time 131.9982: real time 132.1138
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.1760587E+11 (-0.1743260E+10)
number of electron 1118.9195424 magnetization
augmentation part 27.5290409 magnetization
Broyden mixing:
rms(total) = 0.30032E+03 rms(broyden)= 0.30031E+03
rms(prec ) = 0.30843E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3194
2.3672 0.8249 0.8923 0.8923 0.6129 0.5438 0.5438 0.4148 0.4148 0.3539
0.3539 0.2838 0.2162 0.2162 0.2197 0.0998 0.1890 0.1582 0.1232 0.0537
0.0271 0.0271 0.0126 0.0119 0.0101 0.0101 0.0060 0.0060 0.0063 0.0063
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678806.17693627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6274.13755647
PAW double counting = 3262885.51384325 -3260997.62535386
entropy T*S EENTRO = -0.01681018
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1678: real time 0.1678
SETDIJ: cpu time 0.0759: real time 0.0759
EDDAV: cpu time 124.8764: real time 124.9405
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.5359: real time 0.5429
MIXING: cpu time 0.0400: real time 0.0400
--------------------------------------------
LOOP: cpu time 125.7024: real time 125.7734
eigenvalue-minimisations : 9888
total energy-change (2. order) : 0.1710587E+11 (-0.5500440E+09)
number of electron 1106.2734009 magnetization
augmentation part 33.8531877 magnetization
Broyden mixing:
rms(total) = 0.31834E+03 rms(broyden)= 0.31834E+03
rms(prec ) = 0.32720E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3096
2.3713 0.8248 0.8860 0.8860 0.6166 0.5441 0.5441 0.4148 0.4148 0.3536
0.3536 0.2849 0.2166 0.2166 0.2197 0.0998 0.1887 0.1587 0.1222 0.0540
0.0275 0.0275 0.0153 0.0104 0.0104 0.0070 0.0070 0.0058 0.0058 0.0076
0.0076 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678802.58189235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6340.33389998
PAW double counting = 3268925.81461707 -3267043.97650581
entropy T*S EENTRO = 0.02952753
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1713: real time 0.1712
SETDIJ: cpu time 0.1080: real time 0.1080
EDDAV: cpu time 114.3952: real time 114.4572
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.5855: real time 0.5943
MIXING: cpu time 0.0418: real time 0.0418
--------------------------------------------
LOOP: cpu time 115.3075: real time 115.3782
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.4410404E+10 (-0.1079377E+10)
number of electron 1026.5027941 magnetization
augmentation part 49.3873850 magnetization
Broyden mixing:
rms(total) = 0.31395E+03 rms(broyden)= 0.31394E+03
rms(prec ) = 0.32370E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3008
2.3637 0.8249 0.8834 0.8834 0.6195 0.5446 0.5446 0.4148 0.4148 0.3537
0.3537 0.2850 0.0998 0.2224 0.2224 0.2197 0.1891 0.1591 0.1310 0.0508
0.0276 0.0276 0.0172 0.0114 0.0114 0.0086 0.0086 0.0057 0.0057 0.0085
0.0085 0.0029 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678795.14461210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6315.05712158
PAW double counting = 3272615.97976391 -3270735.57241603
entropy T*S EENTRO = -0.00771201
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1622: real time 0.1621
SETDIJ: cpu time 0.0762: real time 0.0762
EDDAV: cpu time 110.4601: real time 110.5133
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5131: real time 0.5195
MIXING: cpu time 0.0363: real time 0.0363
--------------------------------------------
LOOP: cpu time 111.2519: real time 111.3113
eigenvalue-minimisations : 9384
total energy-change (2. order) :-0.5120649E+11 (-0.4064652E+11)
number of electron 1116.3466346 magnetization
augmentation part 11.5295173 magnetization
Broyden mixing:
rms(total) = 0.33054E+03 rms(broyden)= 0.33053E+03
rms(prec ) = 0.34064E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2920
2.3599 0.8249 0.8833 0.8833 0.6199 0.5446 0.5446 0.4148 0.4148 0.3537
0.3537 0.2847 0.0998 0.2213 0.2213 0.2197 0.1892 0.1589 0.1310 0.0514
0.0289 0.0289 0.0170 0.0111 0.0111 0.0095 0.0095 0.0080 0.0080 0.0055
0.0055 0.0033 0.0033 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678759.32264320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6149.73551718
PAW double counting = 3268144.72449309 -3266276.68019788
entropy T*S EENTRO = 0.01170516
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2715: real time 0.2714
SETDIJ: cpu time 0.0672: real time 0.0671
EDDAV: cpu time 117.4799: real time 117.5318
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.5962: real time 0.6027
MIXING: cpu time 0.0459: real time 0.0459
--------------------------------------------
LOOP: cpu time 118.4657: real time 118.5240
eigenvalue-minimisations : 9928
total energy-change (2. order) : 0.4352130E+11 (-0.9837927E+10)
number of electron 1157.0472756 magnetization
augmentation part 16.7036920 magnetization
Broyden mixing:
rms(total) = 0.29610E+03 rms(broyden)= 0.29609E+03
rms(prec ) = 0.30525E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2839
2.3593 0.8249 0.8846 0.8846 0.6192 0.5444 0.5444 0.4148 0.4148 0.3538
0.3538 0.2847 0.2211 0.2211 0.0998 0.2197 0.1892 0.1587 0.1313 0.0506
0.0289 0.0289 0.0169 0.0116 0.0116 0.0088 0.0088 0.0064 0.0091 0.0091
0.0055 0.0055 0.0055 0.0025 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678792.82306178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6341.80808653
PAW double counting = 3270086.43828815 -3268218.33580498
entropy T*S EENTRO = -0.05891080
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2208: real time 0.2208
SETDIJ: cpu time 0.0746: real time 0.0746
EDDAV: cpu time 116.1488: real time 116.2340
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5457: real time 0.5519
MIXING: cpu time 0.0609: real time 0.0609
--------------------------------------------
LOOP: cpu time 117.0552: real time 117.1466
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.8511569E+10 (-0.2599189E+10)
number of electron 1117.7025318 magnetization
augmentation part 55.8753507 magnetization
Broyden mixing:
rms(total) = 0.29818E+03 rms(broyden)= 0.29818E+03
rms(prec ) = 0.30896E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2760
2.3593 0.8249 0.8846 0.8846 0.6192 0.5444 0.5444 0.4148 0.4148 0.3538
0.3538 0.2847 0.0998 0.2212 0.2212 0.2197 0.1892 0.1587 0.1313 0.0506
0.0289 0.0289 0.0169 0.0116 0.0116 0.0088 0.0088 0.0062 0.0091 0.0091
0.0055 0.0055 0.0004 0.0056 0.0025 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678802.59635492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6428.23420982
PAW double counting = 3263669.75030509 -3261799.10371830
entropy T*S EENTRO = 0.01920443
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1877: real time 0.1876
SETDIJ: cpu time 0.0906: real time 0.0906
EDDAV: cpu time 107.2917: real time 107.3531
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.5017: real time 0.5135
MIXING: cpu time 0.0559: real time 0.0559
--------------------------------------------
LOOP: cpu time 108.1333: real time 108.2065
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.5047835E+10 (-0.3863582E+10)
number of electron 1138.8355884 magnetization
augmentation part 39.4927853 magnetization
Broyden mixing:
rms(total) = 0.31948E+03 rms(broyden)= 0.31948E+03
rms(prec ) = 0.33079E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
2.3579 0.8249 0.8837 0.8837 0.6219 0.5441 0.5441 0.4148 0.4148 0.3538
0.3538 0.2852 0.0998 0.2215 0.2215 0.2197 0.1894 0.1577 0.1298 0.0514
0.0286 0.0286 0.0183 0.0087 0.0105 0.0105 0.0105 0.0105 0.0112 0.0112
0.0115 0.0115 0.0055 0.0055 0.0064 0.0030 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678826.04577691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6343.74081321
PAW double counting = 3260485.82207688 -3258619.64882706
entropy T*S EENTRO = -0.01189099
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1742: real time 0.1742
SETDIJ: cpu time 0.0927: real time 0.0927
EDDAV: cpu time 118.1018: real time 118.1681
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4652: real time 0.4721
MIXING: cpu time 0.0456: real time 0.0456
--------------------------------------------
LOOP: cpu time 118.8829: real time 118.9560
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.1752674E+11 (-0.1534912E+11)
number of electron 1214.7151431 magnetization
augmentation part 19.7554859 magnetization
Broyden mixing:
rms(total) = 0.28002E+03 rms(broyden)= 0.28000E+03
rms(prec ) = 0.28922E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2626
2.3590 0.8248 0.8782 0.8782 0.6249 0.5464 0.5464 0.4148 0.4148 0.3533
0.3533 0.2855 0.0998 0.2206 0.2206 0.2197 0.1888 0.1586 0.1256 0.0529
0.0255 0.0255 0.0196 0.0157 0.0157 0.0099 0.0116 0.0116 0.0104 0.0104
0.0123 0.0123 0.0055 0.0055 0.0101 0.0065 0.0030 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678794.36971441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6393.05707529
PAW double counting = 3266711.29550992 -3264845.85773096
entropy T*S EENTRO = -0.04760204
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1337: real time 0.1337
SETDIJ: cpu time 0.0521: real time 0.0521
EDDAV: cpu time 114.7441: real time 114.8306
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.4522: real time 0.4620
MIXING: cpu time 0.0463: real time 0.0463
--------------------------------------------
LOOP: cpu time 115.4326: real time 115.5288
eigenvalue-minimisations : 11416
total energy-change (2. order) : 0.9605095E+10 (-0.1073453E+11)
number of electron 1325.0510495 magnetization
augmentation part 13.1913914 magnetization
Broyden mixing:
rms(total) = 0.28296E+03 rms(broyden)= 0.28294E+03
rms(prec ) = 0.29014E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2569
2.3414 0.8250 0.8855 0.8855 0.6172 0.5467 0.5467 0.4147 0.4147 0.3541
0.3541 0.2855 0.0998 0.2319 0.2319 0.2197 0.1884 0.1622 0.1380 0.0410
0.0285 0.0285 0.0161 0.0161 0.0147 0.0125 0.0125 0.0109 0.0109 0.0108
0.0108 0.0136 0.0136 0.0129 0.0055 0.0055 0.0064 0.0030 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678743.87179059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6554.76726107
PAW double counting = 3256569.88344672 -3254687.01363672
entropy T*S EENTRO = 0.01256357
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1330: real time 0.1330
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 116.3746: real time 116.4207
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4405: real time 0.4465
MIXING: cpu time 0.0542: real time 0.0542
--------------------------------------------
LOOP: cpu time 117.0586: real time 117.1106
eigenvalue-minimisations : 11520
total energy-change (2. order) : 0.5636730E+10 (-0.1085673E+11)
number of electron 1280.3409590 magnetization
augmentation part 36.9086894 magnetization
Broyden mixing:
rms(total) = 0.28473E+03 rms(broyden)= 0.28473E+03
rms(prec ) = 0.29259E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2513
2.3130 0.8253 0.8956 0.8956 0.6103 0.5461 0.5461 0.4148 0.4148 0.3548
0.3548 0.2848 0.0998 0.2345 0.2345 0.2198 0.1880 0.1660 0.1443 0.0319
0.0319 0.0242 0.0269 0.0176 0.0176 0.0179 0.0146 0.0146 0.0114 0.0137
0.0137 0.0140 0.0140 0.0105 0.0105 0.0055 0.0055 0.0064 0.0024 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678608.38855578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6818.10558972
PAW double counting = 3254501.45707594 -3252615.88809720
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2509: real time 0.2508
SETDIJ: cpu time 0.0796: real time 0.0796
EDDAV: cpu time 110.5811: real time 110.6379
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4646: real time 0.4707
MIXING: cpu time 0.0507: real time 0.0507
--------------------------------------------
LOOP: cpu time 111.4302: real time 111.4930
eigenvalue-minimisations : 10840
total energy-change (2. order) : 0.6515424E+10 (-0.1571262E+10)
number of electron 1273.3051106 magnetization
augmentation part 45.5586138 magnetization
Broyden mixing:
rms(total) = 0.30610E+03 rms(broyden)= 0.30610E+03
rms(prec ) = 0.31457E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2461
2.2920 0.8253 0.8874 0.8874 0.6221 0.5460 0.5460 0.4148 0.4148 0.3551
0.3551 0.2890 0.2395 0.2395 0.0998 0.2196 0.1863 0.1688 0.1435 0.0353
0.0353 0.0284 0.0284 0.0213 0.0213 0.0202 0.0202 0.0190 0.0190 0.0144
0.0144 0.0116 0.0124 0.0124 0.0106 0.0106 0.0055 0.0055 0.0064 0.0024
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678595.25676293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6705.86496804
PAW double counting = 3243322.42530992 -3241432.39771723
entropy T*S EENTRO = 0.01279845
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1414: real time 0.1414
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 111.7460: real time 111.7938
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5668: real time 0.5728
MIXING: cpu time 0.1936: real time 0.1935
--------------------------------------------
LOOP: cpu time 112.7045: real time 112.7582
eigenvalue-minimisations : 10912
total energy-change (2. order) : 0.5762944E+09 (-0.2483243E+10)
number of electron 1267.8833739 magnetization
augmentation part 52.0652848 magnetization
Broyden mixing:
rms(total) = 0.30696E+03 rms(broyden)= 0.30695E+03
rms(prec ) = 0.31658E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2405
2.2933 0.8253 0.8881 0.8881 0.6225 0.5450 0.5450 0.4148 0.4148 0.3551
0.3551 0.2892 0.0998 0.2394 0.2394 0.2195 0.1864 0.1682 0.1432 0.0362
0.0362 0.0285 0.0285 0.0213 0.0213 0.0188 0.0188 0.0185 0.0185 0.0144
0.0144 0.0142 0.0114 0.0123 0.0123 0.0106 0.0106 0.0055 0.0055 0.0064
0.0024 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678380.43408074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6690.40132725
PAW double counting = 3237924.10557454 -3236035.07276306
entropy T*S EENTRO = -0.03621415
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1330: real time 0.1330
SETDIJ: cpu time 0.0479: real time 0.0479
EDDAV: cpu time 109.3516: real time 109.3994
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.4470: real time 0.4561
MIXING: cpu time 0.0595: real time 0.0595
--------------------------------------------
LOOP: cpu time 110.0434: real time 110.1002
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.2740850E+09 (-0.3200200E+10)
number of electron 1264.4469379 magnetization
augmentation part 31.7738233 magnetization
Broyden mixing:
rms(total) = 0.27948E+03 rms(broyden)= 0.27948E+03
rms(prec ) = 0.28813E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2352
2.2941 0.8253 0.8874 0.8874 0.6225 0.5452 0.5452 0.4148 0.4148 0.3551
0.3551 0.2892 0.0998 0.2396 0.2396 0.2195 0.1863 0.1687 0.1433 0.0363
0.0363 0.0293 0.0293 0.0212 0.0212 0.0188 0.0188 0.0185 0.0182 0.0182
0.0144 0.0144 0.0115 0.0124 0.0124 0.0106 0.0106 0.0055 0.0055 0.0064
0.0060 0.0030 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678389.15789908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6680.18803611
PAW double counting = 3237247.41783372 -3235362.28374740
entropy T*S EENTRO = -0.01878526
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1453: real time 0.1453
SETDIJ: cpu time 0.0553: real time 0.0553
EDDAV: cpu time 106.6777: real time 106.7211
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.4749: real time 0.4857
MIXING: cpu time 0.0566: real time 0.0566
--------------------------------------------
LOOP: cpu time 107.4136: real time 107.4678
eigenvalue-minimisations : 10300
total energy-change (2. order) :-0.5582188E+10 (-0.3310661E+10)
number of electron 1190.2342816 magnetization
augmentation part 4.1259512 magnetization
Broyden mixing:
rms(total) = 0.30293E+03 rms(broyden)= 0.30292E+03
rms(prec ) = 0.31228E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2306
2.2779 0.8252 0.8816 0.8816 0.6273 0.5466 0.5466 0.4148 0.4148 0.3546
0.3546 0.2895 0.2412 0.2412 0.0998 0.2195 0.1796 0.1796 0.1432 0.0436
0.0436 0.0290 0.0290 0.0247 0.0247 0.0208 0.0208 0.0182 0.0182 0.0176
0.0176 0.0116 0.0125 0.0125 0.0106 0.0106 0.0143 0.0143 0.0055 0.0055
0.0084 0.0064 0.0030 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678365.51176894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6666.57935248
PAW double counting = 3231796.50198239 -3229892.11863605
entropy T*S EENTRO = 0.01020622
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1593: real time 0.1592
SETDIJ: cpu time 0.0726: real time 0.0725
EDDAV: cpu time 102.9573: real time 103.0070
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.4942: real time 0.5014
MIXING: cpu time 0.0562: real time 0.0562
--------------------------------------------
LOOP: cpu time 103.7435: real time 103.8004
eigenvalue-minimisations : 9808
total energy-change (2. order) :-0.1595078E+11 (-0.2178142E+10)
number of electron 1140.3576185 magnetization
augmentation part 38.4200096 magnetization
Broyden mixing:
rms(total) = 0.27906E+03 rms(broyden)= 0.27905E+03
rms(prec ) = 0.28882E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1781
1.8498 0.8037 0.7418 0.5219 0.5219 0.3659 0.3659 0.3152 0.2764 0.2764
0.2129 0.1632 0.1632 0.0684 0.0684 0.0341 0.0297 0.0297 0.0295 0.0269
0.0269 0.0219 0.0219 0.0186 0.0186 0.0171 0.0171 0.0118 0.0120 0.0120
0.0100 0.0100 0.0134 0.0134 0.0061 0.0061 0.0086 0.0086 0.0019 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -678248.85451277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6492.85100541
PAW double counting = 3229722.05821964 -3227836.00660245
entropy T*S EENTRO = 0.00100727
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1467: real time 0.1467
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 100.1939: real time 100.2479
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.6775: real time 0.6834
MIXING: cpu time 0.0609: real time 0.0609
--------------------------------------------
LOOP: cpu time 101.1312: real time 101.1910
eigenvalue-minimisations : 9520
total energy-change (2. order) : 0.1660707E+11 (-0.2354160E+10)
number of electron 1082.5577231 magnetization
augmentation part 33.7360026 magnetization
Broyden mixing:
rms(total) = 0.33427E+03 rms(broyden)= 0.33426E+03
rms(prec ) = 0.34541E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
2.0374 0.8335 0.6150 0.6150 0.5252 0.5252 0.4139 0.3340 0.3340 0.2808
0.2808 0.2091 0.0998 0.0998 0.1058 0.0447 0.0345 0.0345 0.0328 0.0328
0.0314 0.0314 0.0205 0.0205 0.0190 0.0190 0.0172 0.0172 0.0117 0.0124
0.0124 0.0088 0.0088 0.0126 0.0117 0.0117 0.0068 0.0068 0.0055 0.0024
0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -673625.46348642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6376.42597292
PAW double counting = 2723289.16780491 -2721355.51540566
entropy T*S EENTRO = -0.00458169
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1343: real time 0.1343
SETDIJ: cpu time 0.0493: real time 0.0493
EDDAV: cpu time 102.3722: real time 102.4297
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.4979: real time 0.5044
MIXING: cpu time 0.0556: real time 0.0556
--------------------------------------------
LOOP: cpu time 103.1136: real time 103.1776
eigenvalue-minimisations : 9832
total energy-change (2. order) :-0.6868737E+11 (-0.1599872E+11)
number of electron 1118.6559984 magnetization
augmentation part 41.0573121 magnetization
Broyden mixing:
rms(total) = 0.34857E+03 rms(broyden)= 0.34855E+03
rms(prec ) = 0.35961E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1908
2.0178 0.8301 0.6155 0.6155 0.5332 0.5332 0.4166 0.3462 0.3462 0.2858
0.2858 0.1934 0.1934 0.1348 0.1348 0.0713 0.0503 0.0306 0.0306 0.0312
0.0312 0.0306 0.0306 0.0209 0.0209 0.0185 0.0185 0.0170 0.0170 0.0125
0.0125 0.0116 0.0085 0.0085 0.0130 0.0113 0.0113 0.0073 0.0073 0.0044
0.0023 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -672846.76929996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6252.47396074
PAW double counting = 2501693.92598761 -2499697.29331598
entropy T*S EENTRO = -0.03139017
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.3359: real time 0.3358
SETDIJ: cpu time 0.0714: real time 0.0713
EDDAV: cpu time 114.2582: real time 114.3121
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5968: real time 0.6037
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 115.3186: real time 115.3792
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.8221978E+11 (-0.1410742E+12)
number of electron 1289.1609969 magnetization
augmentation part -1.9478704 magnetization
Broyden mixing:
rms(total) = 0.32499E+03 rms(broyden)= 0.32494E+03
rms(prec ) = 0.33204E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1903
2.0571 0.8321 0.6070 0.6070 0.5407 0.5407 0.4148 0.3479 0.3479 0.2848
0.2848 0.2080 0.1647 0.1647 0.1223 0.0966 0.0966 0.0497 0.0312 0.0312
0.0323 0.0323 0.0312 0.0312 0.0212 0.0212 0.0185 0.0185 0.0169 0.0169
0.0117 0.0124 0.0124 0.0089 0.0089 0.0130 0.0105 0.0105 0.0069 0.0069
0.0061 0.0024 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -673263.69194417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6354.44599795
PAW double counting = 2516581.25991291 -2514556.06485403
entropy T*S EENTRO = -0.01481575
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 0.1331: real time 0.1331
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 114.7409: real time 114.7913
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.4520: real time 0.4604
MIXING: cpu time 0.0550: real time 0.0549
--------------------------------------------
LOOP: cpu time 115.4320: real time 115.4907
eigenvalue-minimisations : 11416
total energy-change (2. order) : 0.1426855E+12 (-0.1263623E+11)
number of electron 1229.8051940 magnetization
augmentation part -2.1593111 magnetization
Broyden mixing:
rms(total) = 0.33366E+03 rms(broyden)= 0.33365E+03
rms(prec ) = 0.34260E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1882
2.0597 0.8277 0.6003 0.6003 0.5435 0.5435 0.4312 0.3460 0.3460 0.2841
0.2841 0.2088 0.1606 0.1606 0.1240 0.1240 0.1365 0.0550 0.0412 0.0412
0.0291 0.0291 0.0264 0.0264 0.0208 0.0208 0.0190 0.0190 0.0167 0.0177
0.0177 0.0123 0.0127 0.0127 0.0141 0.0141 0.0083 0.0083 0.0118 0.0064
0.0064 0.0069 0.0026 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -673271.52387067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6723.11088206
PAW double counting = 2460904.79447922 -2458865.54666854
entropy T*S EENTRO = 0.00000000
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 0.1391: real time 0.1391
SETDIJ: cpu time 0.0681: real time 0.0680
EDDAV: cpu time 119.7872: real time 119.8326
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.4558: real time 0.4656
MIXING: cpu time 0.0911: real time 0.0911
--------------------------------------------
LOOP: cpu time 120.5438: real time 120.5990
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.8700738E+10 (-0.2581914E+11)
number of electron 1341.3259098 magnetization
augmentation part -48.2055043 magnetization
Broyden mixing:
rms(total) = 0.39877E+03 rms(broyden)= 0.39876E+03
rms(prec ) = 0.40600E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1352
1.6799 0.5279 0.4582 0.4582 0.2315 0.2870 0.2870 0.2127 0.1918 0.1918
0.1549 0.1549 0.0602 0.0602 0.0398 0.0398 0.0338 0.0338 0.0277 0.0277
0.0199 0.0199 0.0198 0.0198 0.0170 0.0174 0.0174 0.0132 0.0132 0.0127
0.0126 0.0126 0.0110 0.0110 0.0082 0.0082 0.0050 0.0050 0.0024 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -673266.66119530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6581.18504978
PAW double counting = 2465761.69221151 -2463715.51569871
entropy T*S EENTRO = 0.00289895
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 0.1909: real time 0.1908
SETDIJ: cpu time 0.0653: real time 0.0653
EDDAV: cpu time 111.1041: real time 111.1486
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.4908: real time 0.4985
MIXING: cpu time 0.0573: real time 0.0573
--------------------------------------------
LOOP: cpu time 111.9103: real time 111.9625
eigenvalue-minimisations : 10904
total energy-change (2. order) : 0.2184465E+11 (-0.7124498E+10)
number of electron 1155.0720871 magnetization
augmentation part -84.6561841 magnetization
Broyden mixing:
rms(total) = 0.47108E+03 rms(broyden)= 0.47106E+03
rms(prec ) = 0.48082E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1377
1.7153 0.5531 0.4550 0.4550 0.2139 0.2875 0.2875 0.2333 0.2333 0.2180
0.1701 0.1701 0.0870 0.0870 0.0394 0.0394 0.0337 0.0301 0.0301 0.0266
0.0266 0.0218 0.0218 0.0202 0.0202 0.0177 0.0177 0.0125 0.0130 0.0130
0.0108 0.0108 0.0168 0.0125 0.0125 0.0089 0.0089 0.0050 0.0050 0.0020
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -673556.52292390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6879.64483374
PAW double counting = 2644816.13985946 -2642731.86991751
entropy T*S EENTRO = 0.00000000
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 0.1531: real time 0.1530
SETDIJ: cpu time 0.0482: real time 0.0482
EDDAV: cpu time 97.8773: real time 97.9486
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4411: real time 0.4523
MIXING: cpu time 0.0555: real time 0.0555
--------------------------------------------
LOOP: cpu time 98.5784: real time 98.6607
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.5823806E+10 (-0.1150386E+11)
number of electron 1099.5828272 magnetization
augmentation part -81.9064086 magnetization
Broyden mixing:
rms(total) = 0.43660E+03 rms(broyden)= 0.43659E+03
rms(prec ) = 0.44710E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1371
1.7200 0.5531 0.4549 0.4549 0.2905 0.2905 0.2319 0.2319 0.1763 0.2158
0.1703 0.1703 0.1024 0.1024 0.0705 0.0705 0.0388 0.0388 0.0361 0.0361
0.0248 0.0248 0.0212 0.0212 0.0204 0.0204 0.0176 0.0176 0.0131 0.0132
0.0132 0.0106 0.0106 0.0160 0.0120 0.0120 0.0092 0.0092 0.0049 0.0049
0.0019 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -674167.95499329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6456.56456093
PAW double counting = 2692991.97744226 -2690931.58189362
entropy T*S EENTRO = 0.00000000
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 0.1444: real time 0.1444
SETDIJ: cpu time 0.0511: real time 0.0511
EDDAV: cpu time 73.8456: real time 73.9423
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.3140: real time 0.3227
MIXING: cpu time 0.0631: real time 0.0631
--------------------------------------------
LOOP: cpu time 74.4205: real time 74.5258
eigenvalue-minimisations : 9184
total energy-change (2. order) :-0.8539475E+10 (-0.2784101E+10)
number of electron 967.7320121 magnetization
augmentation part -77.2078245 magnetization
Broyden mixing:
rms(total) = 0.48861E+03 rms(broyden)= 0.48859E+03
rms(prec ) = 0.50179E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1390
1.7471 0.5355 0.4553 0.4553 0.3016 0.3016 0.1960 0.2245 0.2245 0.1915
0.1915 0.1829 0.1440 0.1440 0.0854 0.0804 0.0804 0.0353 0.0353 0.0313
0.0313 0.0265 0.0265 0.0210 0.0210 0.0193 0.0193 0.0176 0.0169 0.0169
0.0136 0.0136 0.0124 0.0129 0.0129 0.0107 0.0107 0.0092 0.0050 0.0050
0.0064 0.0023 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -674190.30685362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6339.41561825
PAW double counting = 2675896.86119278 -2673816.26677738
entropy T*S EENTRO = 0.00000000
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 0.1690: real time 0.1690
SETDIJ: cpu time 0.0579: real time 0.0579
EDDAV: cpu time 51.6018: real time 51.6684
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.3099: real time 0.3191
MIXING: cpu time 0.0621: real time 0.0621
--------------------------------------------
LOOP: cpu time 52.2039: real time 52.2796
eigenvalue-minimisations : 9768
total energy-change (2. order) : 0.1568966E+09 (-0.7486117E+10)
number of electron 946.9859281 magnetization
augmentation part -92.7212754 magnetization
Broyden mixing:
rms(total) = 0.41412E+03 rms(broyden)= 0.41412E+03
rms(prec ) = 0.42673E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1447
1.7771 0.5720 0.4593 0.4593 0.2497 0.2497 0.3038 0.3038 0.1986 0.2120
0.2120 0.2074 0.1522 0.1522 0.1274 0.1274 0.0813 0.0813 0.0361 0.0361
0.0323 0.0323 0.0265 0.0265 0.0211 0.0211 0.0195 0.0195 0.0173 0.0170
0.0170 0.0134 0.0134 0.0125 0.0128 0.0128 0.0108 0.0108 0.0089 0.0070
0.0050 0.0050 0.0023 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -675289.10996663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6099.49383934
PAW double counting = 2684180.42658918 -2682118.47399495
entropy T*S EENTRO = 0.00289895
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 0.1622: real time 0.1622
SETDIJ: cpu time 0.0601: real time 0.0600
EDDAV: cpu time 33.3406: real time 33.4093
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 33.5657: real time 33.6343
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.3099837E+11 (-0.1300711E+11)
number of electron 946.9859281 magnetization
augmentation part -92.7212754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 504595.41183678
-Hartree energ DENC = -673680.56550446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6017.45531661
PAW double counting = 2648469.12073735 -2646409.53388565
entropy T*S EENTRO = 0.00357769
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 -72.8347 2 -76.6779 3 -85.2531 4 -90.8815 5 -93.0847
6 -82.2428 7 -66.1250 8 -67.6007 9 -65.2566 10 -83.3414
11 -61.9485 12 -78.3423 13 -74.2946 14-104.0957 15 -86.9867
16 -87.7808 17 -92.2188 18 -77.3497 19-101.9276 20 -75.8383
21 -69.3989 22 -81.8886 23 -78.3207 24 -78.5662 25 -74.7277
26 -95.4892 27 -78.3528 28 -92.1445 29 -89.9071 30 -81.9548
31 -63.3306 32 -75.6539 33 -67.7219 34 -90.3560 35 -78.2323
36 -78.1244 37 -73.9161 38 -71.7740 39 -87.7379 40 -85.2985
41 -92.5564 42 -82.3481 43 -67.2839 44 -71.8420 45 -74.2722
46 -80.3808 47 -76.4302 48 -95.4276 49 -70.7979 50-147.5042
51 -79.0496 52 -78.5970 53 -84.7380 54 -66.8724 55-138.4517
56 -74.1815 57 -71.5754 58 -84.1747 59 -82.4117 60 -75.6406
61 -71.7734 62-105.4051 63 -86.8180 64 -90.4060 65 -79.7949
66 -81.9018 67-106.8316 68 -71.9287 69 -70.6956 70 -79.2507
71 -74.9707 72 -76.5967 73 -69.9349 74 -69.9941 75 -84.3223
76 -92.6937 77 -91.3108 78 -78.6858 79-106.6326 80 -73.0013
81 -67.8524 82 -87.1245 83 -78.3825 84-136.1319 85 -71.6658
86 -80.2135 87 -84.9719 88 -91.6589 89 -85.9580 90 -78.6531
91 -67.6099 92 -74.0724 93 -76.9195 94 -87.4060 95 -78.0914
96 -84.1671 97 -75.4975 98 -74.8859 99 -85.6521 100 -88.6969
101 -89.6492 102 -81.3178 103-138.0229 104 -78.4239 105 -56.9924
106 -83.7712 107 -81.9827 108 -77.3180 109-115.2411
E-fermi : 131.3218 XC(G=0): -6.0641 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
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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 0.2498: real time 0.2609
FORLOC: cpu time 0.1456: real time 0.1456
FORNL : cpu time 1.9487: real time 1.9500
STRESS: cpu time 5.8440: real time 5.8680
-----------------------------------------------------------------------------
| |
| 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 : 6483 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------