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 12:31:17
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.114 0.135 0.829- 98 1.20 109 1.48
3 0.083 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.249 0.251 0.473- 5 2.71 41 2.71 17 2.71 53 2.71 3 2.71 39 2.71 51 2.71 15 2.71
5 0.083 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.249 0.251 0.581- 3 2.71 39 2.71 15 2.71 51 2.71 47 2.71 11 2.71 23 2.71 59 2.71
43 2.88
7 0.257 0.925 0.755- 34 1.86 67 3.03
8 0.249 0.251 0.255- 9 2.71 45 2.71 21 2.71 57 2.71 1 2.71 37 2.71 49 2.71 13 2.71
9 0.083 0.084 0.309- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.249 0.251 0.690- 43 2.59 79 2.60 47 2.71 11 2.71 59 2.71 23 2.71 19 3.10
11 0.083 0.084 0.636- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71
79 3.06 19 3.09
12 0.249 0.251 0.364- 9 2.71 45 2.71 21 2.71 57 2.71 5 2.71 41 2.71 53 2.71 17 2.71
13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.525 0.665 0.889- 62 0.39 26 1.42 67 2.22
15 0.083 0.417 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.249 0.584 0.473- 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 0.083 0.417 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
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 0.954 0.171 0.730- 79 0.61 82 1.43 106 2.68 109 3.00 98 3.06 11 3.09 10 3.10
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 0.083 0.417 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.249 0.584 0.690- 50 2.40 23 2.71 59 2.71 35 2.71 71 2.71 55 3.06
23 0.083 0.417 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 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 0.083 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.456 0.714 0.848- 67 0.81 62 1.42 14 1.42
27 0.083 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.917 0.473- 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 0.083 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.790 0.705 0.643- 107 0.61 94 2.13 90 2.42 58 2.63 106 2.69 95 2.74 103 2.78 35 2.80
54 2.87 102 2.93 70 3.10
32 0.249 0.917 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 0.083 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.917 0.690- 7 1.86 50 2.71 47 2.71 11 2.71 35 2.71 71 2.71
35 0.083 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 2.71
31 2.80
36 0.249 0.917 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 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.465 0.219 0.788- 46 3.05
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.583 0.251 0.473- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.251 0.581- 43 2.40 91 2.52 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 0.459 0.361 0.645- 59 0.71 46 2.04 42 2.40 10 2.59 47 2.65 58 2.73 95 2.79 55 2.79
6 2.88 54 3.01
44 0.583 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.251 0.690- 43 2.04 55 2.61 47 2.71 59 2.71 83 2.71 95 2.71 38 3.05
47 0.416 0.084 0.636- 43 2.65 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 0.583 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.457 0.724 0.674- 71 1.18 58 1.83 70 2.22 22 2.40 55 2.66 103 2.68 34 2.71 107 2.97
59 3.11
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
91 2.83
52 0.583 0.584 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 2.71 99 2.71
91 2.90
53 0.416 0.417 0.418- 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.583 0.584 0.581- 91 1.42 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71
107 2.71 31 2.87 43 3.01
55 0.548 0.505 0.724- 58 1.28 103 1.57 46 2.61 50 2.66 43 2.79 59 2.95 22 3.06
56 0.583 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.416 0.417 0.309- 60 2.71 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.583 0.584 0.690- 55 1.28 103 1.37 50 1.83 31 2.63 59 2.71 95 2.71 71 2.71 107 2.71
43 2.73
59 0.416 0.417 0.636- 43 0.71 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71
6 2.71 55 2.95 50 3.11
60 0.583 0.584 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 2.71 101 2.71
61 0.416 0.751 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.493 0.640 0.890- 14 0.39 26 1.42 67 2.21
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71
64 0.583 0.917 0.473- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.418 0.759 0.828- 26 0.81 62 2.21 14 2.22 7 3.03
68 0.583 0.917 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.583 0.917 0.690- 50 2.22 47 2.71 83 2.71 71 2.71 107 2.71 103 3.07 31 3.10
71 0.416 0.751 0.636- 50 1.18 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71
30 2.71
72 0.583 0.917 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.749 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.725 0.466 0.133- 85 2.02
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 0.473- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.004 0.213 0.730- 19 0.61 82 1.45 10 2.60 109 3.03 11 3.06 106 3.12
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 19 1.43 79 1.45 11 2.71 23 2.71 83 2.71 95 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- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71
85 0.749 0.417 0.201- 74 2.02 56 2.71 92 2.71 80 2.71 44 2.71
86 0.923 0.681 0.788- 94 2.96 103 3.03
87 0.749 0.417 0.527- 91 1.36 90 2.71 54 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71
76 2.71
88 0.916 0.584 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
89 0.749 0.417 0.418- 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- 91 2.38 31 2.42 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71
35 2.71 107 2.71
91 0.687 0.491 0.562- 87 1.36 54 1.42 95 2.30 90 2.38 42 2.52 99 2.71 51 2.83 52 2.90
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.749 0.417 0.309- 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- 31 2.13 103 2.59 23 2.71 95 2.71 35 2.71 107 2.71 86 2.96
95 0.749 0.417 0.636- 91 2.30 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71
78 2.71 31 2.74 43 2.79
96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.749 0.751 0.201- 56 2.71 92 2.71 68 2.71 104 2.71
98 0.029 0.041 0.825- 2 1.20 109 1.60 19 3.06
99 0.749 0.751 0.527- 91 2.71 90 2.71 54 2.71 66 2.71 102 2.71 88 2.71 52 2.71 100 2.71
64 2.71
100 0.916 0.917 0.473- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 52 2.71 88 2.71 64 2.71 100 2.71 96 2.71 60 2.71 72 2.71 108 2.71
102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
31 2.93
103 0.667 0.622 0.727- 58 1.37 55 1.57 94 2.59 50 2.68 31 2.78 107 2.99 86 3.03 70 3.07
104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 96 2.71 72 2.71 108 2.71 56 2.71 92 2.71 104 2.71 68 2.71
106 0.916 0.917 0.690- 19 2.68 31 2.69 11 2.71 83 2.71 35 2.71 107 2.71 79 3.12
107 0.749 0.751 0.636- 31 0.61 58 2.71 94 2.71 70 2.71 106 2.71 54 2.71 90 2.71 102 2.71
66 2.71 50 2.97 103 2.99
108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.970 0.198 0.834- 2 1.48 98 1.60 19 3.00 79 3.03
-----------------------------------------------------------------------------
| |
| 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)
0.082759160 0.083899830 0.200589110
0.113538510 0.135115930 0.828918990
0.082759160 0.083899830 0.526941360
0.249425830 0.250566500 0.472549940
0.082759160 0.083899830 0.418158530
0.249425830 0.250566500 0.581332770
0.257135380 0.924810730 0.754594430
0.249425830 0.250566500 0.254983650
0.082759160 0.083899830 0.309375700
0.249425830 0.250566500 0.690115600
0.082759160 0.083899830 0.635724190
0.249425830 0.250566500 0.363767110
0.082759160 0.417233170 0.200589110
0.525240450 0.665256860 0.889184460
0.082759160 0.417233170 0.526941360
0.249425830 0.583899830 0.472549940
0.082759160 0.417233170 0.418158530
0.249425830 0.583899830 0.581332770
0.954010740 0.170991320 0.730445150
0.249425830 0.583899830 0.254983650
0.082759160 0.417233170 0.309375700
0.249425830 0.583899830 0.690115600
0.082759160 0.417233170 0.635724190
0.249425830 0.583899830 0.363767110
0.082759160 0.750566500 0.200589110
0.456168660 0.714340180 0.848398820
0.082759160 0.750566500 0.526941360
0.249425830 0.917233170 0.472549940
0.082759160 0.750566500 0.418158530
0.249425830 0.917233170 0.581332770
0.789762540 0.704671720 0.643224910
0.249425830 0.917233170 0.254983650
0.082759160 0.750566500 0.309375700
0.249425830 0.917233170 0.690115600
0.082759160 0.750566500 0.635724190
0.249425830 0.917233170 0.363767110
0.416092500 0.083899830 0.200589110
0.464804350 0.218899010 0.788173150
0.416092500 0.083899830 0.526941360
0.582759160 0.250566500 0.472549940
0.416092500 0.083899830 0.418158530
0.582759160 0.250566500 0.581332770
0.459282260 0.361327080 0.644584610
0.582759160 0.250566500 0.254983650
0.416092500 0.083899830 0.309375700
0.582759160 0.250566500 0.690115600
0.416092500 0.083899830 0.635724190
0.582759160 0.250566500 0.363767110
0.416092500 0.417233170 0.200589110
0.456817020 0.723994650 0.673638650
0.416092500 0.417233170 0.526941360
0.582759160 0.583899830 0.472549940
0.416092500 0.417233170 0.418158530
0.582759160 0.583899830 0.581332770
0.547855620 0.505038220 0.724338870
0.582759160 0.583899830 0.254983650
0.416092500 0.417233170 0.309375700
0.582759160 0.583899830 0.690115600
0.416092500 0.417233170 0.635724190
0.582759160 0.583899830 0.363767110
0.416092500 0.750566500 0.200589110
0.492566890 0.640121560 0.889597200
0.416092500 0.750566500 0.526941360
0.582759160 0.917233170 0.472549940
0.416092500 0.750566500 0.418158530
0.582759160 0.917233170 0.581332770
0.418058410 0.758586540 0.827796580
0.582759160 0.917233170 0.254983650
0.416092500 0.750566500 0.309375700
0.582759160 0.917233170 0.690115600
0.416092500 0.750566500 0.635724190
0.582759160 0.917233170 0.363767110
0.749425830 0.083899830 0.200589110
0.724552390 0.466292710 0.132880520
0.749425830 0.083899830 0.526941360
0.916092500 0.250566500 0.472549940
0.749425830 0.083899830 0.418158530
0.916092500 0.250566500 0.581332770
0.003598360 0.213133750 0.729703670
0.916092500 0.250566500 0.254983650
0.749425830 0.083899830 0.309375700
0.916092500 0.250566500 0.690115600
0.749425830 0.083899830 0.635724190
0.916092500 0.250566500 0.363767110
0.749425830 0.417233170 0.200589110
0.923198880 0.681143780 0.787790720
0.749425830 0.417233170 0.526941360
0.916092500 0.583899830 0.472549940
0.749425830 0.417233170 0.418158530
0.916092500 0.583899830 0.581332770
0.687330600 0.490892260 0.562310310
0.916092500 0.583899830 0.254983650
0.749425830 0.417233170 0.309375700
0.916092500 0.583899830 0.690115600
0.749425830 0.417233170 0.635724190
0.916092500 0.583899830 0.363767110
0.749425830 0.750566500 0.200589110
0.028800630 0.040645370 0.824815610
0.749425830 0.750566500 0.526941360
0.916092500 0.917233170 0.472549940
0.749425830 0.750566500 0.418158530
0.916092500 0.917233170 0.581332770
0.667404770 0.622089100 0.726771220
0.916092500 0.917233170 0.254983650
0.749425830 0.750566500 0.309375700
0.916092500 0.917233170 0.690115600
0.749425830 0.750566500 0.635724190
0.916092500 0.917233170 0.363767110
0.969827750 0.197510170 0.834082850
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)
0.08275916 0.08389983 0.20058911
0.11353851 0.13511593 0.82891899
0.08275916 0.08389983 0.52694136
0.24942583 0.25056650 0.47254994
0.08275916 0.08389983 0.41815853
0.24942583 0.25056650 0.58133277
0.25713538 0.92481073 0.75459443
0.24942583 0.25056650 0.25498365
0.08275916 0.08389983 0.30937570
0.24942583 0.25056650 0.69011560
0.08275916 0.08389983 0.63572419
0.24942583 0.25056650 0.36376711
0.08275916 0.41723317 0.20058911
0.52524045 0.66525686 0.88918446
0.08275916 0.41723317 0.52694136
0.24942583 0.58389983 0.47254994
0.08275916 0.41723317 0.41815853
0.24942583 0.58389983 0.58133277
0.95401074 0.17099132 0.73044515
0.24942583 0.58389983 0.25498365
0.08275916 0.41723317 0.30937570
0.24942583 0.58389983 0.69011560
0.08275916 0.41723317 0.63572419
0.24942583 0.58389983 0.36376711
0.08275916 0.75056650 0.20058911
0.45616866 0.71434018 0.84839882
0.08275916 0.75056650 0.52694136
0.24942583 0.91723317 0.47254994
0.08275916 0.75056650 0.41815853
0.24942583 0.91723317 0.58133277
0.78976254 0.70467172 0.64322491
0.24942583 0.91723317 0.25498365
0.08275916 0.75056650 0.30937570
0.24942583 0.91723317 0.69011560
0.08275916 0.75056650 0.63572419
0.24942583 0.91723317 0.36376711
0.41609250 0.08389983 0.20058911
0.46480435 0.21889901 0.78817315
0.41609250 0.08389983 0.52694136
0.58275916 0.25056650 0.47254994
0.41609250 0.08389983 0.41815853
0.58275916 0.25056650 0.58133277
0.45928226 0.36132708 0.64458461
0.58275916 0.25056650 0.25498365
0.41609250 0.08389983 0.30937570
0.58275916 0.25056650 0.69011560
0.41609250 0.08389983 0.63572419
0.58275916 0.25056650 0.36376711
0.41609250 0.41723317 0.20058911
0.45681702 0.72399465 0.67363865
0.41609250 0.41723317 0.52694136
0.58275916 0.58389983 0.47254994
0.41609250 0.41723317 0.41815853
0.58275916 0.58389983 0.58133277
0.54785562 0.50503822 0.72433887
0.58275916 0.58389983 0.25498365
0.41609250 0.41723317 0.30937570
0.58275916 0.58389983 0.69011560
0.41609250 0.41723317 0.63572419
0.58275916 0.58389983 0.36376711
0.41609250 0.75056650 0.20058911
0.49256689 0.64012156 0.88959720
0.41609250 0.75056650 0.52694136
0.58275916 0.91723317 0.47254994
0.41609250 0.75056650 0.41815853
0.58275916 0.91723317 0.58133277
0.41805841 0.75858654 0.82779658
0.58275916 0.91723317 0.25498365
0.41609250 0.75056650 0.30937570
0.58275916 0.91723317 0.69011560
0.41609250 0.75056650 0.63572419
0.58275916 0.91723317 0.36376711
0.74942583 0.08389983 0.20058911
0.72455239 0.46629271 0.13288052
0.74942583 0.08389983 0.52694136
0.91609250 0.25056650 0.47254994
0.74942583 0.08389983 0.41815853
0.91609250 0.25056650 0.58133277
0.00359836 0.21313375 0.72970367
0.91609250 0.25056650 0.25498365
0.74942583 0.08389983 0.30937570
0.91609250 0.25056650 0.69011560
0.74942583 0.08389983 0.63572419
0.91609250 0.25056650 0.36376711
0.74942583 0.41723317 0.20058911
0.92319888 0.68114378 0.78779072
0.74942583 0.41723317 0.52694136
0.91609250 0.58389983 0.47254994
0.74942583 0.41723317 0.41815853
0.91609250 0.58389983 0.58133277
0.68733060 0.49089226 0.56231031
0.91609250 0.58389983 0.25498365
0.74942583 0.41723317 0.30937570
0.91609250 0.58389983 0.69011560
0.74942583 0.41723317 0.63572419
0.91609250 0.58389983 0.36376711
0.74942583 0.75056650 0.20058911
0.02880063 0.04064537 0.82481561
0.74942583 0.75056650 0.52694136
0.91609250 0.91723317 0.47254994
0.74942583 0.75056650 0.41815853
0.91609250 0.91723317 0.58133277
0.66740477 0.62208910 0.72677122
0.91609250 0.91723317 0.25498365
0.74942583 0.75056650 0.30937570
0.91609250 0.91723317 0.69011560
0.74942583 0.75056650 0.63572419
0.91609250 0.91723317 0.36376711
0.96982775 0.19751017 0.83408285
position of ions in cartesian coordinates (Angst):
0.77765969 0.78837818 5.77562242
1.06688278 1.26963845 23.86731315
0.77765969 0.78837818 15.17238066
2.34376972 2.35448821 13.60627219
0.77765969 0.78837818 12.04016400
2.34376972 2.35448821 16.73848885
2.41621374 8.69013199 21.72726380
2.34376972 2.35448821 7.34182073
0.77765969 0.78837818 8.90794734
2.34376972 2.35448821 19.87070551
0.77765969 0.78837818 18.30459732
2.34376972 2.35448821 10.47405553
0.77765969 3.92059824 5.77562242
4.93550593 6.25119253 25.60255491
0.77765969 3.92059824 15.17238066
2.34376972 5.48670818 13.60627219
0.77765969 3.92059824 12.04016400
2.34376972 5.48670818 16.73848885
8.96451456 1.60674730 21.03192634
2.34376972 5.48670818 7.34182073
0.77765969 3.92059824 8.90794734
2.34376972 5.48670818 19.87070551
0.77765969 3.92059824 18.30459732
2.34376972 5.48670818 10.47405553
0.77765969 7.05281821 5.77562242
4.28646180 6.71241180 24.42820174
0.77765969 7.05281821 15.17238066
2.34376972 8.61892824 13.60627219
0.77765969 7.05281821 12.04016400
2.34376972 8.61892824 16.73848885
7.42113007 6.62156056 18.52056780
2.34376972 8.61892824 7.34182073
0.77765969 7.05281821 8.90794734
2.34376972 8.61892824 19.87070551
0.77765969 7.05281821 18.30459732
2.34376972 8.61892824 10.47405553
3.90987975 0.78837818 5.77562242
4.36760844 2.05691957 22.69410596
3.90987975 0.78837818 15.17238066
5.47598969 2.35448821 13.60627219
3.90987975 0.78837818 12.04016400
5.47598969 2.35448821 16.73848885
4.31571924 3.39526772 18.55971805
5.47598969 2.35448821 7.34182073
3.90987975 0.78837818 8.90794734
5.47598969 2.35448821 19.87070551
3.90987975 0.78837818 18.30459732
5.47598969 2.35448821 10.47405553
3.90987975 3.92059824 5.77562242
4.29255422 6.80313157 19.39627974
3.90987975 3.92059824 15.17238066
5.47598969 5.48670818 13.60627219
3.90987975 3.92059824 12.04016400
5.47598969 5.48670818 16.73848885
5.14801299 4.74567244 20.85610639
5.47598969 5.48670818 7.34182073
3.90987975 3.92059824 8.90794734
5.47598969 5.48670818 19.87070551
3.90987975 3.92059824 18.30459732
5.47598969 5.48670818 10.47405553
3.90987975 7.05281821 5.77562242
4.62848359 6.01500466 25.61443906
3.90987975 7.05281821 15.17238066
5.47598969 8.61892824 13.60627219
3.90987975 7.05281821 12.04016400
5.47598969 8.61892824 16.73848885
3.92835274 7.12817980 23.83499527
5.47598969 8.61892824 7.34182073
3.90987975 7.05281821 8.90794734
5.47598969 8.61892824 19.87070551
3.90987975 7.05281821 18.30459732
5.47598969 8.61892824 10.47405553
7.04209972 0.78837818 5.77562242
6.80837246 4.38159406 3.82606868
7.04209972 0.78837818 15.17238066
8.60820975 2.35448821 13.60627219
7.04209972 0.78837818 12.04016400
8.60820975 2.35448821 16.73848885
0.03381257 2.00274538 21.01057668
8.60820975 2.35448821 7.34182073
7.04209972 0.78837818 8.90794734
8.60820975 2.35448821 19.87070551
7.04209972 0.78837818 18.30459732
8.60820975 2.35448821 10.47405553
7.04209972 3.92059824 5.77562242
8.67498599 6.40047651 22.68309454
7.04209972 3.92059824 15.17238066
8.60820975 5.48670818 13.60627219
7.04209972 3.92059824 12.04016400
8.60820975 5.48670818 16.73848885
6.45861196 4.61274766 16.19076945
8.60820975 5.48670818 7.34182073
7.04209972 3.92059824 8.90794734
8.60820975 5.48670818 19.87070551
7.04209972 3.92059824 18.30459732
8.60820975 5.48670818 10.47405553
7.04209972 7.05281821 5.77562242
0.27062973 0.38193072 23.74916330
7.04209972 7.05281821 15.17238066
8.60820975 8.61892824 13.60627219
7.04209972 7.05281821 12.04016400
8.60820975 8.61892824 16.73848885
6.27137571 5.84555976 20.92614177
8.60820975 8.61892824 7.34182073
7.04209972 7.05281821 8.90794734
8.60820975 8.61892824 19.87070551
7.04209972 7.05281821 18.30459732
8.60820975 8.61892824 10.47405553
9.11314163 1.85593591 24.01599772
--------------------------------------------------------------------------------------------------------
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 436005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22852. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1205
Maximum index for augmentation-charges 632 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.1730: real time 0.1730
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2542: real time 0.2541
SETDIJ: cpu time 0.0938: real time 0.0938
EDDAV: cpu time 140.6890: real time 140.7961
DOS: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 141.0440: real time 141.1510
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.2218336E+05 (-0.7452325E+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 = 538899.41358551
-Hartree energ DENC = -721288.39107981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7421.43363355
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02876975
eigenvalues EBANDS = -16394.60471194
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22183.36336125 eV
energy without entropy = 22183.39213099 energy(sigma->0) = 22183.37295116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 101.0132: real time 101.0619
DOS: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 101.0187: real time 101.0674
eigenvalue-minimisations : 7916
total energy-change (2. order) :-0.1430948E+05 (-0.1378065E+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 = 538899.41358551
-Hartree energ DENC = -721288.39107981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7421.43363355
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01214454
eigenvalues EBANDS = -30704.12158959
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7873.88739788 eV
energy without entropy = 7873.87525334 energy(sigma->0) = 7873.88334970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 119.2263: real time 119.2681
DOS: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 119.2308: real time 119.2726
eigenvalue-minimisations : 10024
total energy-change (2. order) :-0.7991608E+03 (-0.7565460E+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 = 538899.41358551
-Hartree energ DENC = -721288.39107981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7421.43363355
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03221704
eigenvalues EBANDS = -31503.23804956
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7074.72657633 eV
energy without entropy = 7074.75879337 energy(sigma->0) = 7074.73731534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 113.0421: real time 113.0952
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 113.0464: real time 113.0995
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.3875560E+02 (-0.3603871E+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 = 538899.41358551
-Hartree energ DENC = -721288.39107981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7421.43363355
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00992799
eigenvalues EBANDS = -31542.01594262
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7035.97097233 eV
energy without entropy = 7035.98090031 energy(sigma->0) = 7035.97428165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 118.9593: real time 119.0038
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6171: real time 0.6259
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 119.5928: real time 119.6461
eigenvalue-minimisations : 9968
total energy-change (2. order) :-0.2055555E+01 (-0.2019725E+01)
number of electron 1526.0005163 magnetization
augmentation part 296.4073004 magnetization
Broyden mixing:
rms(total) = 0.24852E+03 rms(broyden)= 0.24852E+03
rms(prec ) = 0.24863E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721288.39107981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7421.43363355
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01021092
eigenvalues EBANDS = -31544.07121453
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7033.91541747 eV
energy without entropy = 7033.92562840 energy(sigma->0) = 7033.91882111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2215: real time 0.2215
SETDIJ: cpu time 0.0840: real time 0.0839
EDDAV: cpu time 130.1912: real time 130.2356
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5839: real time 0.5913
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 131.0962: real time 131.1479
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.3724778E+04 (-0.2485807E+04)
number of electron 1526.0007800 magnetization
augmentation part 303.6617419 magnetization
Broyden mixing:
rms(total) = 0.68620E+02 rms(broyden)= 0.68617E+02
rms(prec ) = 0.88388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -726178.73122316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7393.70672109
PAW double counting = 573350.93270790 -571472.45182772
entropy T*S EENTRO = -0.03227856
eigenvalues EBANDS = -30270.17195242
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3309.13774317 eV
energy without entropy = 3309.17002173 energy(sigma->0) = 3309.14850269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2046: real time 0.2045
SETDIJ: cpu time 0.0767: real time 0.0767
EDDAV: cpu time 130.7899: real time 130.8287
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4976: real time 0.5041
MIXING: cpu time 0.0075: real time 0.0074
--------------------------------------------
LOOP: cpu time 131.5798: real time 131.6250
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.7567111E+05 (-0.1128971E+06)
number of electron 1526.0006253 magnetization
augmentation part 287.3385111 magnetization
Broyden mixing:
rms(total) = 0.38864E+03 rms(broyden)= 0.38864E+03
rms(prec ) = 0.41168E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4906
0.9358 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -708473.33266132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7386.24688013
PAW double counting = 579388.24168064 -577469.66316526
entropy T*S EENTRO = 0.00017786
eigenvalues EBANDS = -123679.34814836
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72361.96964025 eV
energy without entropy = -72361.96981812 energy(sigma->0) = -72361.96969954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1484: real time 0.1483
SETDIJ: cpu time 0.0475: real time 0.0475
EDDAV: cpu time 118.1043: real time 118.1884
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5486: real time 0.5571
MIXING: cpu time 0.0078: real time 0.0078
--------------------------------------------
LOOP: cpu time 118.8609: real time 118.9534
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.1648152E+05 (-0.5195995E+04)
number of electron 1526.0007102 magnetization
augmentation part 311.5999017 magnetization
Broyden mixing:
rms(total) = 0.45588E+03 rms(broyden)= 0.45588E+03
rms(prec ) = 0.47617E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3968
0.9696 0.1329 0.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -705051.98263459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7346.88138532
PAW double counting = 666146.46470984 -664295.57859066
entropy T*S EENTRO = 0.01173927
eigenvalues EBANDS = -110512.13055969
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55880.44835445 eV
energy without entropy = -55880.46009372 energy(sigma->0) = -55880.45226754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1651: real time 0.1650
SETDIJ: cpu time 0.0723: real time 0.0722
EDDAV: cpu time 130.9550: real time 130.9938
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.7566: real time 0.7630
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 131.9615: real time 132.0068
eigenvalue-minimisations : 11504
total energy-change (2. order) : 0.4052949E+04 (-0.1061531E+04)
number of electron 1526.0007235 magnetization
augmentation part 307.4996419 magnetization
Broyden mixing:
rms(total) = 0.52609E+03 rms(broyden)= 0.52609E+03
rms(prec ) = 0.54353E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
0.9558 0.2543 0.1562 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -699114.06511303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7315.66540872
PAW double counting = 673906.63410632 -672131.74730748
entropy T*S EENTRO = -0.00511029
eigenvalues EBANDS = -112289.86650639
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51827.49892608 eV
energy without entropy = -51827.49381579 energy(sigma->0) = -51827.49722265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1435: real time 0.1435
SETDIJ: cpu time 0.0478: real time 0.0478
EDDAV: cpu time 128.1567: real time 128.1937
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5275: real time 0.5354
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 128.8894: real time 128.9342
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.6126731E+04 (-0.3173175E+03)
number of electron 1526.0007160 magnetization
augmentation part 304.9442762 magnetization
Broyden mixing:
rms(total) = 0.56171E+03 rms(broyden)= 0.56171E+03
rms(prec ) = 0.57887E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
0.9632 0.1790 0.1790 0.1742 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -698638.23950016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7301.48222182
PAW double counting = 648179.10680857 -646450.61367620
entropy T*S EENTRO = -0.07166339
eigenvalues EBANDS = -118831.77969460
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57954.22990789 eV
energy without entropy = -57954.15824451 energy(sigma->0) = -57954.20602010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1673: real time 0.1673
SETDIJ: cpu time 0.0501: real time 0.0500
EDDAV: cpu time 135.9428: real time 135.9833
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5970: real time 0.6039
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 136.7741: real time 136.8214
eigenvalue-minimisations : 11744
total energy-change (2. order) : 0.1364197E+05 (-0.6278158E+02)
number of electron 1526.0007102 magnetization
augmentation part 305.7197746 magnetization
Broyden mixing:
rms(total) = 0.54451E+03 rms(broyden)= 0.54451E+03
rms(prec ) = 0.56182E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4559
1.0498 0.4754 0.4754 0.2655 0.2655 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -701601.31953396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7305.97454510
PAW double counting = 685676.83143246 -683915.44764679
entropy T*S EENTRO = 0.03005829
eigenvalues EBANDS = -102264.21868486
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44312.26423370 eV
energy without entropy = -44312.29429200 energy(sigma->0) = -44312.27425313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2034: real time 0.2033
SETDIJ: cpu time 0.0805: real time 0.0805
EDDAV: cpu time 132.3923: real time 132.4405
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5590: real time 0.5681
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 133.2485: real time 133.3057
eigenvalue-minimisations : 11816
total energy-change (2. order) : 0.4259114E+05 (-0.5190030E+04)
number of electron 1526.0008005 magnetization
augmentation part 342.4282508 magnetization
Broyden mixing:
rms(total) = 0.23419E+03 rms(broyden)= 0.23419E+03
rms(prec ) = 0.24823E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.6004 0.5122 0.5122 0.2997 0.2997 0.3600 0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -712832.39242132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7348.91959094
PAW double counting = 892305.77746835 -890369.17658664
entropy T*S EENTRO = 0.02399017
eigenvalues EBANDS = -48660.15939827
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1721.12176073 eV
energy without entropy = -1721.14575089 energy(sigma->0) = -1721.12975745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1574: real time 0.1573
SETDIJ: cpu time 0.0639: real time 0.0639
EDDAV: cpu time 129.7833: real time 129.8433
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5518: real time 0.5606
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 130.5708: real time 130.6394
eigenvalue-minimisations : 11808
total energy-change (2. order) : 0.7732344E+04 (-0.1620076E+05)
number of electron 1526.0008656 magnetization
augmentation part 332.4913832 magnetization
Broyden mixing:
rms(total) = 0.61581E+02 rms(broyden)= 0.61567E+02
rms(prec ) = 0.72121E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5542
1.9193 0.4894 0.4894 0.4375 0.2928 0.2928 0.2562 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721817.34062008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7409.21637020
PAW double counting = 1107318.12652918 -1105212.61338872
entropy T*S EENTRO = -0.00303466
eigenvalues EBANDS = -32172.04911609
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6011.22233589 eV
energy without entropy = 6011.22537055 energy(sigma->0) = 6011.22334744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1428: real time 0.1428
SETDIJ: cpu time 0.0526: real time 0.0526
EDDAV: cpu time 106.7310: real time 106.7982
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6134: real time 0.6214
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 107.5591: real time 107.6343
eigenvalue-minimisations : 8744
total energy-change (2. order) :-0.2245248E+04 (-0.2370759E+04)
number of electron 1526.0008100 magnetization
augmentation part 315.3040842 magnetization
Broyden mixing:
rms(total) = 0.83757E+02 rms(broyden)= 0.83757E+02
rms(prec ) = 0.97412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
1.9815 0.4658 0.4658 0.4797 0.4797 0.3080 0.3080 0.3173 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -724512.21792399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7432.32329113
PAW double counting = 1356383.80294794 -1354197.21169145
entropy T*S EENTRO = 0.00081632
eigenvalues EBANDS = -31826.60903053
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3765.97400548 eV
energy without entropy = 3765.97318916 energy(sigma->0) = 3765.97373337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1844: real time 0.1843
SETDIJ: cpu time 0.0796: real time 0.0796
EDDAV: cpu time 117.9290: real time 117.9825
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6759: real time 0.6878
MIXING: cpu time 0.0262: real time 0.0261
--------------------------------------------
LOOP: cpu time 118.9007: real time 118.9660
eigenvalue-minimisations : 9424
total energy-change (2. order) :-0.6324618E+03 (-0.2470951E+03)
number of electron 1526.0008787 magnetization
augmentation part 316.0366885 magnetization
Broyden mixing:
rms(total) = 0.11411E+03 rms(broyden)= 0.11411E+03
rms(prec ) = 0.12317E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
1.8465 0.4624 0.4624 0.4927 0.4927 0.3098 0.3098 0.3116 0.2368 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -720213.58736656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7421.36105416
PAW double counting = 1485045.80823207 -1482846.94872723
entropy T*S EENTRO = -0.04972387
eigenvalues EBANDS = -36758.95685282
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3133.51221180 eV
energy without entropy = 3133.56193567 energy(sigma->0) = 3133.52878643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3673: real time 0.3672
SETDIJ: cpu time 0.0718: real time 0.0718
EDDAV: cpu time 114.9217: real time 114.9696
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.5875: real time 0.5949
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 115.9718: real time 116.0271
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.1291073E+04 (-0.5788128E+02)
number of electron 1526.0009058 magnetization
augmentation part 320.6922166 magnetization
Broyden mixing:
rms(total) = 0.98040E+02 rms(broyden)= 0.98039E+02
rms(prec ) = 0.10723E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
1.8182 0.4595 0.4595 0.5214 0.5214 0.3055 0.3055 0.2935 0.2394 0.2098
0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722238.29766726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7410.56992190
PAW double counting = 1436103.19930544 -1433927.49559119
entropy T*S EENTRO = -0.03471614
eigenvalues EBANDS = -33409.24130517
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4424.58554364 eV
energy without entropy = 4424.62025978 energy(sigma->0) = 4424.59711569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1916: real time 0.1916
SETDIJ: cpu time 0.0763: real time 0.0763
EDDAV: cpu time 107.2648: real time 107.3169
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5903: real time 0.5974
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 108.1395: real time 108.1986
eigenvalue-minimisations : 8864
total energy-change (2. order) : 0.2656814E+03 (-0.1175828E+02)
number of electron 1526.0008853 magnetization
augmentation part 317.2259231 magnetization
Broyden mixing:
rms(total) = 0.89686E+02 rms(broyden)= 0.89685E+02
rms(prec ) = 0.97833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
1.6143 0.7820 0.7820 0.4721 0.4721 0.2956 0.2956 0.2981 0.2981 0.2422
0.2422 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722311.08137827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7411.67276869
PAW double counting = 1448532.41977792 -1446342.64670595
entropy T*S EENTRO = 0.03373028
eigenvalues EBANDS = -33086.01686141
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4690.26692731 eV
energy without entropy = 4690.23319704 energy(sigma->0) = 4690.25568389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1664: real time 0.1663
SETDIJ: cpu time 0.0683: real time 0.0682
EDDAV: cpu time 108.7277: real time 108.7789
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6504: real time 0.6573
MIXING: cpu time 0.0162: real time 0.0161
--------------------------------------------
LOOP: cpu time 109.6341: real time 109.6921
eigenvalue-minimisations : 8960
total energy-change (2. order) : 0.1514212E+04 (-0.2249746E+02)
number of electron 1526.0006705 magnetization
augmentation part 305.4227999 magnetization
Broyden mixing:
rms(total) = 0.86892E+02 rms(broyden)= 0.86890E+02
rms(prec ) = 0.89550E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
1.6324 0.8997 0.8997 0.4771 0.4771 0.2991 0.2991 0.3243 0.3243 0.2335
0.2325 0.2325 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723116.89090636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7398.98379752
PAW double counting = 1431349.07458921 -1429175.24334959
entropy T*S EENTRO = -0.03453781
eigenvalues EBANDS = -30737.29659096
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6204.47859807 eV
energy without entropy = 6204.51313588 energy(sigma->0) = 6204.49011067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1819: real time 0.1819
SETDIJ: cpu time 0.0910: real time 0.0909
EDDAV: cpu time 119.7323: real time 119.8054
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6258: real time 0.6326
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 120.6532: real time 120.7331
eigenvalue-minimisations : 9136
total energy-change (2. order) : 0.2407421E+03 (-0.2844644E+02)
number of electron 1526.0006731 magnetization
augmentation part 306.5560496 magnetization
Broyden mixing:
rms(total) = 0.79075E+02 rms(broyden)= 0.79074E+02
rms(prec ) = 0.81196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
1.5098 1.0704 1.0704 0.4776 0.4776 0.4431 0.4431 0.3056 0.3056 0.2536
0.2536 0.2891 0.2445 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722036.60948240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7385.89493336
PAW double counting = 1428356.82017646 -1426217.37943764
entropy T*S EENTRO = 0.05651122
eigenvalues EBANDS = -31529.44755505
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6445.22074199 eV
energy without entropy = 6445.16423077 energy(sigma->0) = 6445.20190492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2143: real time 0.2143
SETDIJ: cpu time 0.0743: real time 0.0743
EDDAV: cpu time 133.2668: real time 133.3487
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6520: real time 0.6585
MIXING: cpu time 0.0784: real time 0.0784
--------------------------------------------
LOOP: cpu time 134.2914: real time 134.3796
eigenvalue-minimisations : 10616
total energy-change (2. order) : 0.3272260E+03 (-0.2266954E+03)
number of electron 1526.0005357 magnetization
augmentation part 302.3192964 magnetization
Broyden mixing:
rms(total) = 0.83177E+02 rms(broyden)= 0.83176E+02
rms(prec ) = 0.84113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
1.7712 1.1733 1.1733 0.4765 0.4765 0.4134 0.4134 0.2993 0.2993 0.2776
0.2776 0.2964 0.2964 0.2383 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723256.72891137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7362.05944626
PAW double counting = 1383849.29324032 -1381775.34859030
entropy T*S EENTRO = -0.03491462
eigenvalues EBANDS = -29892.67916669
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6772.44669966 eV
energy without entropy = 6772.48161428 energy(sigma->0) = 6772.45833786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.3293: real time 0.3292
SETDIJ: cpu time 0.0706: real time 0.0706
EDDAV: cpu time 123.5543: real time 123.6118
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7632: real time 0.7738
MIXING: cpu time 0.0289: real time 0.0289
--------------------------------------------
LOOP: cpu time 124.7522: real time 124.8202
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.6514606E+03 (-0.2642150E+03)
number of electron 1525.9979772 magnetization
augmentation part 322.4507019 magnetization
Broyden mixing:
rms(total) = 0.78050E+02 rms(broyden)= 0.78048E+02
rms(prec ) = 0.86173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
1.7868 1.2248 1.2248 0.4755 0.4755 0.4764 0.4151 0.4151 0.3000 0.3000
0.2631 0.2631 0.2604 0.2604 0.2324 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722213.03823031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7345.44541504
PAW double counting = 1393930.77436602 -1391908.02585371
entropy T*S EENTRO = 0.01547330
eigenvalues EBANDS = -31520.07065476
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6120.98611163 eV
energy without entropy = 6120.97063833 energy(sigma->0) = 6120.98095386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3217: real time 0.3216
SETDIJ: cpu time 0.0730: real time 0.0729
EDDAV: cpu time 130.3862: real time 130.4706
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6121: real time 0.6195
MIXING: cpu time 0.0212: real time 0.0212
--------------------------------------------
LOOP: cpu time 131.4191: real time 131.5108
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.7984347E+03 (-0.1171343E+03)
number of electron 1525.9752410 magnetization
augmentation part 308.4859326 magnetization
Broyden mixing:
rms(total) = 0.76619E+02 rms(broyden)= 0.76618E+02
rms(prec ) = 0.77179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5360
1.7932 1.2754 1.2754 0.4748 0.4748 0.5074 0.5074 0.3935 0.3935 0.2985
0.2985 0.2547 0.2547 0.2617 0.2617 0.2242 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722520.49272550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7346.70922427
PAW double counting = 1453242.98577827 -1451207.32202523
entropy T*S EENTRO = -0.07729006
eigenvalues EBANDS = -30428.26771644
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6919.42084137 eV
energy without entropy = 6919.49813143 energy(sigma->0) = 6919.44660473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.4285: real time 0.4284
SETDIJ: cpu time 0.0707: real time 0.0707
EDDAV: cpu time 115.3967: real time 115.4436
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6150: real time 0.6214
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 116.5356: real time 116.5887
eigenvalue-minimisations : 9824
total energy-change (2. order) :-0.1091702E+03 (-0.3872922E+02)
number of electron 1526.0122827 magnetization
augmentation part 308.7452751 magnetization
Broyden mixing:
rms(total) = 0.81895E+02 rms(broyden)= 0.81894E+02
rms(prec ) = 0.84472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
1.7929 1.2754 1.2754 0.4748 0.4748 0.5076 0.5076 0.3934 0.3934 0.2985
0.2985 0.2547 0.2547 0.2617 0.2617 0.2242 0.1634 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723528.05589441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7346.93895755
PAW double counting = 1444150.59627098 -1442121.09525566
entropy T*S EENTRO = 0.03448491
eigenvalues EBANDS = -29524.05349132
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6810.25066810 eV
energy without entropy = 6810.21618319 energy(sigma->0) = 6810.23917313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1706: real time 0.1705
SETDIJ: cpu time 0.0507: real time 0.0507
EDDAV: cpu time 116.8152: real time 116.9011
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5944: real time 0.6023
MIXING: cpu time 0.0185: real time 0.0185
--------------------------------------------
LOOP: cpu time 117.6537: real time 117.7473
eigenvalue-minimisations : 9800
total energy-change (2. order) : 0.4191794E+02 (-0.9969210E+01)
number of electron 1527.2463753 magnetization
augmentation part 309.2542742 magnetization
Broyden mixing:
rms(total) = 0.79760E+02 rms(broyden)= 0.79760E+02
rms(prec ) = 0.82060E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4993
1.8276 1.2570 1.2570 0.4750 0.4750 0.5121 0.5121 0.4025 0.4025 0.2416
0.2987 0.2987 0.2559 0.2559 0.2636 0.2636 0.2163 0.1610 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723120.69106529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7347.23584263
PAW double counting = 1451624.88367480 -1449594.93904556
entropy T*S EENTRO = 0.07086243
eigenvalues EBANDS = -29890.27725596
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6852.16860910 eV
energy without entropy = 6852.09774667 energy(sigma->0) = 6852.14498829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1596: real time 0.1595
SETDIJ: cpu time 0.0654: real time 0.0653
EDDAV: cpu time 128.5048: real time 128.5936
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.7931: real time 0.8002
MIXING: cpu time 0.0440: real time 0.0441
--------------------------------------------
LOOP: cpu time 129.5712: real time 129.6670
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.5758695E+02 (-0.1716746E+02)
number of electron 1525.2719903 magnetization
augmentation part 309.5554959 magnetization
Broyden mixing:
rms(total) = 0.80745E+02 rms(broyden)= 0.80745E+02
rms(prec ) = 0.83460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
1.8343 1.2573 1.2573 0.4750 0.4750 0.5093 0.5093 0.4026 0.4026 0.2987
0.2987 0.2556 0.2556 0.2639 0.2639 0.2141 0.1744 0.1598 0.1243 0.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723189.23925652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7352.32998570
PAW double counting = 1458322.00662124 -1456286.91542623
entropy T*S EENTRO = 0.06377527
eigenvalues EBANDS = -29889.54963439
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6794.58166112 eV
energy without entropy = 6794.51788585 energy(sigma->0) = 6794.56040270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1771: real time 0.1770
SETDIJ: cpu time 0.0703: real time 0.0703
EDDAV: cpu time 109.1104: real time 109.1783
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6394: real time 0.6460
MIXING: cpu time 0.0204: real time 0.0204
--------------------------------------------
LOOP: cpu time 110.0218: real time 110.0962
eigenvalue-minimisations : 9112
total energy-change (2. order) :-0.1692036E+03 (-0.4272921E+02)
number of electron 1535.4708350 magnetization
augmentation part 313.7622745 magnetization
Broyden mixing:
rms(total) = 0.80574E+02 rms(broyden)= 0.80573E+02
rms(prec ) = 0.83630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
1.8302 1.2603 1.2603 0.4750 0.4750 0.5056 0.5056 0.3072 0.3072 0.4038
0.4038 0.2986 0.2986 0.2566 0.2566 0.2647 0.2647 0.2190 0.1624 0.1327
0.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723005.23660105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7346.45065395
PAW double counting = 1457561.40501792 -1455528.46202933
entropy T*S EENTRO = 0.01163250
eigenvalues EBANDS = -30234.67616378
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6625.37810625 eV
energy without entropy = 6625.36647375 energy(sigma->0) = 6625.37422875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1614: real time 0.1614
SETDIJ: cpu time 0.0633: real time 0.0633
EDDAV: cpu time 120.0682: real time 120.1467
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5807: real time 0.5902
MIXING: cpu time 0.0254: real time 0.0254
--------------------------------------------
LOOP: cpu time 120.9034: real time 120.9915
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.2630742E+09 (-0.2630501E+09)
number of electron 1561.7601201 magnetization
augmentation part 315.0941662 magnetization
Broyden mixing:
rms(total) = 0.78115E+02 rms(broyden)= 0.78105E+02
rms(prec ) = 0.79836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
1.8353 1.2595 1.2595 0.4750 0.4750 0.5053 0.5053 0.3110 0.3110 0.4034
0.4034 0.2986 0.2986 0.2566 0.2566 0.2649 0.2649 0.2186 0.1623 0.1321
0.1321 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723200.23240847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7378.66896953
PAW double counting = 1455998.65014854 -1453967.44710664
entropy T*S EENTRO = 0.00007780
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 0.3237: real time 0.3237
SETDIJ: cpu time 0.0629: real time 0.0629
EDDAV: cpu time 106.7539: real time 106.8421
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.4866: real time 0.4964
MIXING: cpu time 0.0220: real time 0.0220
--------------------------------------------
LOOP: cpu time 107.6545: real time 107.7523
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.2561844E+09 (-0.3357806E+07)
number of electron 1523.6160685 magnetization
augmentation part 291.7589862 magnetization
Broyden mixing:
rms(total) = 0.93019E+02 rms(broyden)= 0.92994E+02
rms(prec ) = 0.95711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4381
1.8109 1.2623 1.2623 0.4750 0.4750 0.5088 0.5088 0.3198 0.3198 0.4030
0.4030 0.2987 0.2987 0.2567 0.2567 0.2647 0.2647 0.2185 0.1625 0.1315
0.1315 0.0098 0.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723235.26086781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7465.33510826
PAW double counting = 1460057.44061506 -1458025.78208673
entropy T*S EENTRO = -0.01781373
eigenvalues EBANDS = -6919910.07313352
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6883162.47258242 eV
energy without entropy = -6883162.45476869 energy(sigma->0) = -6883162.46664451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1628: real time 0.1627
SETDIJ: cpu time 0.0560: real time 0.0560
EDDAV: cpu time 107.3203: real time 107.4067
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.7770: real time 0.7892
MIXING: cpu time 0.0417: real time 0.0417
--------------------------------------------
LOOP: cpu time 108.3617: real time 108.4603
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.2084316E+09 (-0.1488523E+09)
number of electron 1497.7319913 magnetization
augmentation part 268.8812896 magnetization
Broyden mixing:
rms(total) = 0.12140E+03 rms(broyden)= 0.12139E+03
rms(prec ) = 0.12443E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4205
1.7620 1.2714 1.2714 0.4750 0.4750 0.5148 0.5148 0.3226 0.3226 0.4023
0.4023 0.2989 0.2989 0.2568 0.2568 0.2639 0.2639 0.2203 0.1629 0.1318
0.1318 0.0139 0.0139 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723336.15590270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7351.96432563
PAW double counting = 1457994.87233716 -1455974.68269826
entropy T*S EENTRO = 0.04521712
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 0.1384: real time 0.1384
SETDIJ: cpu time 0.0454: real time 0.0454
EDDAV: cpu time 105.9661: real time 106.0437
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6171: real time 0.6238
MIXING: cpu time 0.0220: real time 0.0220
--------------------------------------------
LOOP: cpu time 106.7935: real time 106.8779
eigenvalue-minimisations : 8800
total energy-change (2. order) : 0.2110978E+09 (-0.1474815E+07)
number of electron 1436.3710837 magnetization
augmentation part 243.0006370 magnetization
Broyden mixing:
rms(total) = 0.14364E+03 rms(broyden)= 0.14361E+03
rms(prec ) = 0.14896E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4044
1.7885 1.2629 1.2629 0.4750 0.4750 0.5182 0.5182 0.3987 0.3987 0.3170
0.3170 0.2988 0.2988 0.2569 0.2569 0.2651 0.2651 0.2185 0.1626 0.1305
0.1305 0.0187 0.0187 0.0133 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723297.90634110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7278.74109659
PAW double counting = 1449830.93803485 -1447817.50263194
entropy T*S EENTRO = 0.04843730
eigenvalues EBANDS = -4253416.01030979
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4216935.80611802 eV
energy without entropy = -4216935.85455533 energy(sigma->0) = -4216935.82226379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1425: real time 0.1424
SETDIJ: cpu time 0.0621: real time 0.0621
EDDAV: cpu time 107.0377: real time 107.1210
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.5944: real time 0.6008
MIXING: cpu time 0.0301: real time 0.0300
--------------------------------------------
LOOP: cpu time 107.8721: real time 107.9618
eigenvalue-minimisations : 7992
total energy-change (2. order) :-0.7124684E+09 (-0.3040150E+09)
number of electron 1363.6491811 magnetization
augmentation part 227.5394761 magnetization
Broyden mixing:
rms(total) = 0.14561E+03 rms(broyden)= 0.14558E+03
rms(prec ) = 0.15270E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3897
1.7729 1.2663 1.2663 0.4750 0.4750 0.5202 0.5202 0.3975 0.3975 0.3210
0.3210 0.2988 0.2988 0.2568 0.2568 0.2650 0.2650 0.2185 0.1626 0.1303
0.1303 0.0483 0.0222 0.0222 0.0071 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723292.42869643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7113.11430821
PAW double counting = 1457064.21357227 -1455073.28767451
entropy T*S EENTRO = -0.03348526
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 0.1718: real time 0.1718
SETDIJ: cpu time 0.2097: real time 0.2097
EDDAV: cpu time 109.5739: real time 109.6514
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.5881: real time 0.5951
MIXING: cpu time 0.0463: real time 0.0462
--------------------------------------------
LOOP: cpu time 110.5962: real time 110.6807
eigenvalue-minimisations : 8440
total energy-change (2. order) :-0.1111577E+10 (-0.1718146E+09)
number of electron 1294.8583366 magnetization
augmentation part 177.3546475 magnetization
Broyden mixing:
rms(total) = 0.19320E+03 rms(broyden)= 0.19319E+03
rms(prec ) = 0.20052E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3762
1.7364 1.2747 1.2747 0.4750 0.4750 0.5298 0.5298 0.3213 0.3213 0.3988
0.3988 0.2990 0.2990 0.2566 0.2566 0.2647 0.2647 0.2181 0.1631 0.1345
0.1345 0.0157 0.0157 0.0255 0.0255 0.0134 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723200.97269941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6923.91992847
PAW double counting = 1452330.70042709 -1450357.65442553
entropy T*S EENTRO = 0.01214471
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 0.2424: real time 0.2423
SETDIJ: cpu time 0.1094: real time 0.1094
EDDAV: cpu time 105.8817: real time 105.9670
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6265: real time 0.6329
MIXING: cpu time 0.0253: real time 0.0253
--------------------------------------------
LOOP: cpu time 106.8897: real time 106.9812
eigenvalue-minimisations : 8288
total energy-change (2. order) :-0.1443955E+11 (-0.1581476E+11)
number of electron 1204.8160802 magnetization
augmentation part 128.2611164 magnetization
Broyden mixing:
rms(total) = 0.23901E+03 rms(broyden)= 0.23899E+03
rms(prec ) = 0.24728E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3635
1.7211 1.2774 1.2774 0.4750 0.4750 0.5310 0.5310 0.3277 0.3277 0.3987
0.3987 0.2990 0.2990 0.2566 0.2566 0.2646 0.2646 0.2190 0.1634 0.1379
0.1379 0.0154 0.0158 0.0158 0.0250 0.0250 0.0213 0.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723281.83275196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6752.27327880
PAW double counting = 1458746.38582781 -1456775.40435358
entropy T*S EENTRO = -0.01605541
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 0.1200: real time 0.1200
SETDIJ: cpu time 0.0458: real time 0.0458
EDDAV: cpu time 103.3170: real time 103.4167
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5531: real time 0.5610
MIXING: cpu time 0.0275: real time 0.0275
--------------------------------------------
LOOP: cpu time 104.0672: real time 104.1748
eigenvalue-minimisations : 8360
total energy-change (2. order) : 0.1462763E+11 (-0.1420508E+09)
number of electron 1138.6686307 magnetization
augmentation part 113.2847920 magnetization
Broyden mixing:
rms(total) = 0.22591E+03 rms(broyden)= 0.22591E+03
rms(prec ) = 0.23620E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
1.7149 1.2783 1.2783 0.4750 0.4750 0.5317 0.5317 0.3286 0.3286 0.3991
0.3991 0.2990 0.2990 0.2566 0.2566 0.2645 0.2645 0.2190 0.1634 0.1378
0.1378 0.0160 0.0178 0.0178 0.0258 0.0258 0.0051 0.0225 0.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723245.77914756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6527.12716559
PAW double counting = 1464223.11463590 -1462240.63730684
entropy T*S EENTRO = -0.00000831
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 0.1286: real time 0.1285
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 105.8099: real time 105.8863
DOS: cpu time 0.0092: real time 0.0092
CHARGE: cpu time 0.6746: real time 0.6823
MIXING: cpu time 0.0459: real time 0.0458
--------------------------------------------
LOOP: cpu time 106.7219: real time 106.8059
eigenvalue-minimisations : 8600
total energy-change (2. order) :-0.1066273E+10 (-0.1412144E+10)
number of electron 1134.2122059 magnetization
augmentation part 81.9391693 magnetization
Broyden mixing:
rms(total) = 0.25881E+03 rms(broyden)= 0.25880E+03
rms(prec ) = 0.26828E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
1.7147 1.2784 1.2784 0.4750 0.4750 0.5314 0.5314 0.3286 0.3286 0.3995
0.3995 0.2991 0.2991 0.2566 0.2566 0.2645 0.2645 0.2193 0.1634 0.1383
0.1383 0.0247 0.0247 0.0252 0.0157 0.0157 0.0152 0.0078 0.0118 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723225.46271561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6368.99819503
PAW double counting = 1458013.04984954 -1456028.74093529
entropy T*S EENTRO = 0.01813602
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 0.3284: real time 0.3283
SETDIJ: cpu time 0.0814: real time 0.0814
EDDAV: cpu time 110.4444: real time 110.4958
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.6354: real time 0.6423
MIXING: cpu time 0.0320: real time 0.0319
--------------------------------------------
LOOP: cpu time 111.5248: real time 111.5830
eigenvalue-minimisations : 8936
total energy-change (2. order) :-0.1636754E+10 (-0.2396373E+10)
number of electron 1149.4731692 magnetization
augmentation part 94.4746218 magnetization
Broyden mixing:
rms(total) = 0.21621E+03 rms(broyden)= 0.21620E+03
rms(prec ) = 0.22681E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
1.7052 1.2796 1.2796 0.4750 0.4750 0.5345 0.5345 0.3248 0.3248 0.3979
0.3979 0.2991 0.2991 0.2566 0.2566 0.2647 0.2647 0.2195 0.1637 0.1390
0.1390 0.0280 0.0280 0.0199 0.0199 0.0150 0.0150 0.0168 0.0168 0.0070
0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723216.84190248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6352.82988670
PAW double counting = 1466651.26558242 -1464651.08630249
entropy T*S EENTRO = 0.00932170
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 0.1437: real time 0.1437
SETDIJ: cpu time 0.0528: real time 0.0528
EDDAV: cpu time 114.3377: real time 114.3894
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4811: real time 0.4873
MIXING: cpu time 0.0379: real time 0.0378
--------------------------------------------
LOOP: cpu time 115.0572: real time 115.1149
eigenvalue-minimisations : 9904
total energy-change (2. order) :-0.2307847E+11 (-0.2270903E+11)
number of electron 1250.5266774 magnetization
augmentation part 98.0017238 magnetization
Broyden mixing:
rms(total) = 0.21046E+03 rms(broyden)= 0.21044E+03
rms(prec ) = 0.21934E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
1.7062 1.2787 1.2787 0.4750 0.4750 0.5311 0.5311 0.3997 0.3997 0.3260
0.3260 0.2991 0.2991 0.2565 0.2565 0.2646 0.2646 0.2199 0.1638 0.1397
0.1397 0.0353 0.0353 0.0231 0.0231 0.0191 0.0191 0.0161 0.0138 0.0138
0.0071 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722955.14492127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6384.31977742
PAW double counting = 1454917.41596637 -1452902.90151830
entropy T*S EENTRO = -0.06727447
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 0.4183: real time 0.4182
SETDIJ: cpu time 0.0884: real time 0.0883
EDDAV: cpu time 113.8276: real time 113.8808
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5003: real time 0.5066
MIXING: cpu time 0.0330: real time 0.0330
--------------------------------------------
LOOP: cpu time 114.8718: real time 114.9311
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.1701416E+11 (-0.3750366E+11)
number of electron 1419.7924515 magnetization
augmentation part 123.3967976 magnetization
Broyden mixing:
rms(total) = 0.22679E+03 rms(broyden)= 0.22676E+03
rms(prec ) = 0.23275E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
1.6786 1.2784 1.2784 0.4750 0.4750 0.5200 0.5200 0.4045 0.4045 0.3242
0.3242 0.2990 0.2990 0.2563 0.2563 0.2652 0.2652 0.2202 0.1640 0.1421
0.1421 0.0386 0.0386 0.0261 0.0261 0.0137 0.0137 0.0229 0.0229 0.0068
0.0068 0.0177 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722999.22388052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6624.24408582
PAW double counting = 1454242.68561314 -1452229.78267008
entropy T*S EENTRO = 0.05330992
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 0.1639: real time 0.1639
SETDIJ: cpu time 0.0822: real time 0.0822
EDDAV: cpu time 118.9237: real time 118.9840
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.4636: real time 0.4758
MIXING: cpu time 0.0362: real time 0.0362
--------------------------------------------
LOOP: cpu time 119.6739: real time 119.7463
eigenvalue-minimisations : 10952
total energy-change (2. order) : 0.2813994E+11 (-0.1315810E+11)
number of electron 1525.0581605 magnetization
augmentation part 144.4334187 magnetization
Broyden mixing:
rms(total) = 0.23687E+03 rms(broyden)= 0.23685E+03
rms(prec ) = 0.24083E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3024
1.6733 1.2812 1.2812 0.4750 0.4750 0.5213 0.5213 0.4027 0.4027 0.3244
0.3244 0.2990 0.2990 0.2564 0.2564 0.2651 0.2651 0.2207 0.1641 0.1432
0.1432 0.0390 0.0390 0.0248 0.0248 0.0309 0.0247 0.0247 0.0168 0.0069
0.0069 0.0139 0.0139 0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722890.25591715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7056.12489685
PAW double counting = 1442734.44206257 -1440715.81478271
entropy T*S EENTRO = 0.00205826
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 0.1678: real time 0.1678
SETDIJ: cpu time 0.1807: real time 0.1807
EDDAV: cpu time 106.1572: real time 106.2197
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.3857: real time 0.4005
MIXING: cpu time 0.0389: real time 0.0389
--------------------------------------------
LOOP: cpu time 106.9339: real time 107.0111
eigenvalue-minimisations : 11312
total energy-change (2. order) : 0.8543507E+10 (-0.2653615E+10)
number of electron 1514.5779613 magnetization
augmentation part 158.7477170 magnetization
Broyden mixing:
rms(total) = 0.22968E+03 rms(broyden)= 0.22968E+03
rms(prec ) = 0.23372E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2960
1.6928 1.2684 1.2684 0.4750 0.4750 0.5164 0.5164 0.3995 0.3995 0.3182
0.3182 0.2988 0.2988 0.2565 0.2565 0.2658 0.2658 0.2214 0.1641 0.1443
0.1443 0.0582 0.0582 0.0440 0.0440 0.0420 0.0247 0.0247 0.0138 0.0138
0.0069 0.0069 0.0217 0.0217 0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -723011.19965375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7351.33738121
PAW double counting = 1444365.77495544 -1442340.37687935
entropy T*S EENTRO = 0.00798823
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 0.1620: real time 0.1620
SETDIJ: cpu time 0.1866: real time 0.1865
EDDAV: cpu time 92.6998: real time 92.7630
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5167: real time 0.5247
MIXING: cpu time 0.0492: real time 0.0492
--------------------------------------------
LOOP: cpu time 93.6178: real time 93.6892
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.6359513E+09 (-0.1292930E+10)
number of electron 1478.8900310 magnetization
augmentation part 153.5776800 magnetization
Broyden mixing:
rms(total) = 0.23809E+03 rms(broyden)= 0.23808E+03
rms(prec ) = 0.24429E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
1.6535 1.2477 1.2477 0.4750 0.4750 0.4935 0.4935 0.3975 0.3975 0.3203
0.3203 0.2985 0.2985 0.2570 0.2570 0.2701 0.2701 0.2261 0.1628 0.1470
0.1470 0.0971 0.0971 0.0539 0.0470 0.0470 0.0390 0.0245 0.0245 0.0138
0.0138 0.0069 0.0069 0.0225 0.0225 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722830.72861199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.94038127
PAW double counting = 1445179.65298048 -1443151.31677233
entropy T*S EENTRO = 0.05951625
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 0.1433: real time 0.1432
SETDIJ: cpu time 0.0491: real time 0.0491
EDDAV: cpu time 85.3575: real time 85.4290
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4341: real time 0.4462
MIXING: cpu time 0.0960: real time 0.0960
--------------------------------------------
LOOP: cpu time 86.0833: real time 86.1669
eigenvalue-minimisations : 9912
total energy-change (2. order) :-0.1256121E+10 (-0.7015468E+10)
number of electron 1445.9157262 magnetization
augmentation part 135.4362080 magnetization
Broyden mixing:
rms(total) = 0.25739E+03 rms(broyden)= 0.25739E+03
rms(prec ) = 0.26486E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2808
1.6537 1.2476 1.2476 0.4750 0.4750 0.4935 0.4935 0.3975 0.3975 0.3203
0.3203 0.2985 0.2985 0.2570 0.2570 0.2701 0.2701 0.2261 0.1628 0.1470
0.1470 0.0972 0.0972 0.0539 0.0470 0.0470 0.0391 0.0245 0.0245 0.0225
0.0225 0.0166 0.0138 0.0138 0.0069 0.0069 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721740.47275708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.80806135
PAW double counting = 1425271.02815672 -1423238.94372784
entropy T*S EENTRO = -0.00794741
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 0.1638: real time 0.1638
SETDIJ: cpu time 0.0571: real time 0.0570
EDDAV: cpu time 74.9043: real time 74.9707
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4166: real time 0.4262
MIXING: cpu time 0.0417: real time 0.0417
--------------------------------------------
LOOP: cpu time 75.5868: real time 75.6627
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.1185464E+11 (-0.9500402E+10)
number of electron 1426.3799962 magnetization
augmentation part 102.3615480 magnetization
Broyden mixing:
rms(total) = 0.26133E+03 rms(broyden)= 0.26133E+03
rms(prec ) = 0.26740E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
1.6514 1.2516 1.2516 0.4750 0.4750 0.4900 0.4900 0.3985 0.3985 0.3216
0.3216 0.2985 0.2985 0.2570 0.2570 0.2703 0.2703 0.2273 0.1629 0.1478
0.1478 0.0975 0.0975 0.0549 0.0468 0.0468 0.0432 0.0245 0.0245 0.0224
0.0224 0.0166 0.0138 0.0138 0.0129 0.0129 0.0069 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721725.98385637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.70658965
PAW double counting = 1424554.01011876 -1422523.74194381
entropy T*S EENTRO = -0.00876484
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 0.1490: real time 0.1489
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 75.7511: real time 75.8034
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4686: real time 0.4823
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 76.4600: real time 76.5259
eigenvalue-minimisations : 9872
total energy-change (2. order) :-0.1083717E+11 (-0.2615329E+11)
number of electron 1355.1245131 magnetization
augmentation part 124.4990658 magnetization
Broyden mixing:
rms(total) = 0.25007E+03 rms(broyden)= 0.25006E+03
rms(prec ) = 0.25684E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2685
1.6573 1.2424 1.2424 0.4751 0.4751 0.4855 0.4855 0.3971 0.3971 0.3256
0.3256 0.2984 0.2984 0.2570 0.2570 0.2816 0.2628 0.2251 0.1617 0.1460
0.1460 0.1037 0.1037 0.0472 0.0472 0.0493 0.0455 0.0387 0.0245 0.0245
0.0209 0.0209 0.0138 0.0138 0.0069 0.0069 0.0223 0.0223 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721705.47656383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7065.98569667
PAW double counting = 1434075.74883453 -1432049.19366439
entropy T*S EENTRO = -0.06622028
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 0.1238: real time 0.1237
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 70.6049: real time 70.6688
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4149: real time 0.4273
MIXING: cpu time 0.0481: real time 0.0480
--------------------------------------------
LOOP: cpu time 71.2458: real time 71.3220
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.2847327E+11 (-0.1107234E+10)
number of electron 1252.6256555 magnetization
augmentation part 124.7458336 magnetization
Broyden mixing:
rms(total) = 0.23813E+03 rms(broyden)= 0.23812E+03
rms(prec ) = 0.24657E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2620
1.6577 1.2423 1.2423 0.4751 0.4751 0.4858 0.4858 0.3969 0.3969 0.3264
0.3264 0.2983 0.2983 0.2571 0.2571 0.2811 0.2635 0.2253 0.1619 0.1460
0.1460 0.1026 0.1026 0.0473 0.0473 0.0477 0.0422 0.0451 0.0245 0.0245
0.0208 0.0208 0.0223 0.0223 0.0138 0.0138 0.0166 0.0069 0.0069 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721633.88033403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6878.34433875
PAW double counting = 1428098.44581454 -1426074.77465573
entropy T*S EENTRO = 0.06730272
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 0.1334: real time 0.1334
SETDIJ: cpu time 0.0475: real time 0.0475
EDDAV: cpu time 70.6042: real time 70.6629
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4329: real time 0.4429
MIXING: cpu time 0.0448: real time 0.0448
--------------------------------------------
LOOP: cpu time 71.2667: real time 71.3352
eigenvalue-minimisations : 9048
total energy-change (2. order) :-0.2525845E+11 (-0.1629754E+11)
number of electron 1256.0564525 magnetization
augmentation part 120.9860272 magnetization
Broyden mixing:
rms(total) = 0.22141E+03 rms(broyden)= 0.22141E+03
rms(prec ) = 0.23019E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2571
1.6687 1.2397 1.2397 0.4751 0.4751 0.4915 0.4915 0.3975 0.3975 0.3262
0.3262 0.2985 0.2985 0.2569 0.2569 0.2839 0.2617 0.2256 0.1615 0.1461
0.1461 0.1030 0.1030 0.0494 0.0494 0.0478 0.0478 0.0327 0.0327 0.0248
0.0248 0.0246 0.0246 0.0138 0.0138 0.0223 0.0223 0.0069 0.0069 0.0101
0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721633.20278082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6621.64245951
PAW double counting = 1423719.27689827 -1421700.22522957
entropy T*S EENTRO = 0.02089666
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 0.1257: real time 0.1256
SETDIJ: cpu time 0.0582: real time 0.0582
EDDAV: cpu time 73.1059: real time 73.1556
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4274: real time 0.4305
MIXING: cpu time 0.0454: real time 0.0454
--------------------------------------------
LOOP: cpu time 73.7662: real time 73.8189
eigenvalue-minimisations : 9464
total energy-change (2. order) : 0.2097726E+11 (-0.2029878E+10)
number of electron 1223.9202727 magnetization
augmentation part 111.9381402 magnetization
Broyden mixing:
rms(total) = 0.23183E+03 rms(broyden)= 0.23182E+03
rms(prec ) = 0.24023E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
1.6642 1.2361 1.2361 0.4751 0.4751 0.4909 0.4909 0.3949 0.3949 0.3251
0.3251 0.2983 0.2983 0.2962 0.2566 0.2566 0.2543 0.2232 0.1622 0.1478
0.1478 0.1078 0.1078 0.0486 0.0486 0.0437 0.0411 0.0411 0.0425 0.0425
0.0249 0.0249 0.0248 0.0248 0.0138 0.0138 0.0069 0.0069 0.0223 0.0223
0.0166 0.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722028.13748797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6634.70923800
PAW double counting = 1424327.15467073 -1422290.97025450
entropy T*S EENTRO = -0.04758382
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 0.1256: real time 0.1256
SETDIJ: cpu time 0.0466: real time 0.0466
EDDAV: cpu time 76.9499: real time 76.9926
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4369: real time 0.4454
MIXING: cpu time 0.0473: real time 0.0473
--------------------------------------------
LOOP: cpu time 77.6098: real time 77.6610
eigenvalue-minimisations : 10120
total energy-change (2. order) :-0.1541608E+11 (-0.1557662E+11)
number of electron 1304.1880283 magnetization
augmentation part 112.2304827 magnetization
Broyden mixing:
rms(total) = 0.21426E+03 rms(broyden)= 0.21425E+03
rms(prec ) = 0.22167E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2475
1.6556 1.2416 1.2416 0.4750 0.4750 0.4902 0.4902 0.3927 0.3927 0.3147
0.3147 0.2980 0.2980 0.2981 0.2563 0.2563 0.2524 0.2219 0.1608 0.1460
0.1460 0.1069 0.1069 0.0578 0.0488 0.0488 0.0509 0.0509 0.0493 0.0460
0.0460 0.0259 0.0259 0.0247 0.0247 0.0223 0.0223 0.0138 0.0138 0.0069
0.0069 0.0084 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -721861.53719417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6556.29229767
PAW double counting = 1426016.01562261 -1423977.32244497
entropy T*S EENTRO = 0.04463627
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 0.1284: real time 0.1284
SETDIJ: cpu time 0.0548: real time 0.0548
EDDAV: cpu time 75.4217: real time 75.4700
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4199: real time 0.4301
MIXING: cpu time 0.0492: real time 0.0492
--------------------------------------------
LOOP: cpu time 76.0774: real time 76.1358
eigenvalue-minimisations : 9888
total energy-change (2. order) : 0.9088421E+10 (-0.6676241E+10)
number of electron 1322.6910870 magnetization
augmentation part 126.5653293 magnetization
Broyden mixing:
rms(total) = 0.20162E+03 rms(broyden)= 0.20162E+03
rms(prec ) = 0.20768E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.6715 1.2395 1.2395 0.4750 0.4750 0.4860 0.4860 0.3895 0.3895 0.3122
0.3122 0.2978 0.2978 0.3051 0.2567 0.2567 0.2486 0.2232 0.1553 0.1553
0.1380 0.1022 0.1022 0.0582 0.0582 0.0530 0.0514 0.0514 0.0484 0.0484
0.0464 0.0464 0.0256 0.0256 0.0248 0.0248 0.0223 0.0223 0.0138 0.0138
0.0166 0.0069 0.0069 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722162.69180814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6753.13117278
PAW double counting = 1422504.89734270 -1420465.15675182
entropy T*S EENTRO = -0.10916694
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 0.1246: real time 0.1245
SETDIJ: cpu time 0.0489: real time 0.0489
EDDAV: cpu time 82.6291: real time 82.6756
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4239: real time 0.4336
MIXING: cpu time 0.0479: real time 0.0479
--------------------------------------------
LOOP: cpu time 83.2778: real time 83.3340
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.1018435E+11 (-0.1044704E+11)
number of electron 1364.6943105 magnetization
augmentation part 124.4931476 magnetization
Broyden mixing:
rms(total) = 0.20522E+03 rms(broyden)= 0.20521E+03
rms(prec ) = 0.21079E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1968
1.1117 0.9077 0.9077 0.5979 0.5979 0.4558 0.3817 0.3817 0.2818 0.2605
0.2605 0.2573 0.2573 0.1639 0.1205 0.1205 0.0643 0.0643 0.0533 0.0533
0.0543 0.0445 0.0445 0.0508 0.0441 0.0441 0.0422 0.0422 0.0292 0.0292
0.0228 0.0228 0.0209 0.0209 0.0127 0.0127 0.0140 0.0089 0.0059 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -722214.40160240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6800.07532958
PAW double counting = 1424088.63830753 -1422045.20530286
entropy T*S EENTRO = 0.02358256
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 0.1293: real time 0.1293
SETDIJ: cpu time 0.0485: real time 0.0485
EDDAV: cpu time 77.7028: real time 77.7681
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4154: real time 0.4245
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 78.3451: real time 78.4195
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.2052404E+11 (-0.7355675E+09)
number of electron 1356.7813860 magnetization
augmentation part 119.8487139 magnetization
Broyden mixing:
rms(total) = 0.25472E+03 rms(broyden)= 0.25471E+03
rms(prec ) = 0.26467E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2101
1.4322 0.9096 0.9096 0.5620 0.5620 0.4837 0.4837 0.3919 0.3919 0.2837
0.2596 0.2596 0.2370 0.2370 0.1654 0.1170 0.1170 0.0650 0.0650 0.0607
0.0498 0.0498 0.0478 0.0478 0.0501 0.0431 0.0431 0.0420 0.0420 0.0298
0.0298 0.0229 0.0229 0.0199 0.0199 0.0130 0.0130 0.0139 0.0089 0.0058
0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -718572.10701609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6869.29577565
PAW double counting = 1223585.08427029 -1221688.22181553
entropy T*S EENTRO = -0.01231142
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 0.1453: real time 0.1453
SETDIJ: cpu time 0.0476: real time 0.0476
EDDAV: cpu time 72.5225: real time 72.5788
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.4303: real time 0.4377
MIXING: cpu time 0.0478: real time 0.0478
--------------------------------------------
LOOP: cpu time 73.1978: real time 73.2614
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.2789836E+09 (-0.6758608E+08)
number of electron 1169.8957055 magnetization
augmentation part 121.9123656 magnetization
Broyden mixing:
rms(total) = 0.17121E+03 rms(broyden)= 0.17116E+03
rms(prec ) = 0.18614E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2108
1.3762 0.9224 0.9224 0.5309 0.5309 0.4683 0.4683 0.3869 0.3869 0.3346
0.3346 0.2600 0.2600 0.2323 0.2323 0.1671 0.1120 0.1120 0.0658 0.0658
0.0628 0.0491 0.0491 0.0482 0.0482 0.0502 0.0435 0.0435 0.0420 0.0420
0.0299 0.0299 0.0228 0.0228 0.0133 0.0133 0.0199 0.0199 0.0132 0.0058
0.0058 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -718743.61932533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6890.33457931
PAW double counting = 1205086.26764216 -1203107.91464803
entropy T*S EENTRO = 0.00069778
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 0.1550: real time 0.1549
SETDIJ: cpu time 0.0496: real time 0.0496
EDDAV: cpu time 74.4580: real time 74.5078
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.4251: real time 0.4333
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 75.1392: real time 75.1971
eigenvalue-minimisations : 9540
total energy-change (2. order) :-0.2205110E+11 (-0.6235930E+10)
number of electron 1178.1927120 magnetization
augmentation part 116.9882128 magnetization
Broyden mixing:
rms(total) = 0.16354E+03 rms(broyden)= 0.16353E+03
rms(prec ) = 0.17823E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
1.4371 0.9774 0.9774 0.5403 0.5403 0.4512 0.4512 0.4316 0.4316 0.2744
0.2744 0.2834 0.2834 0.2442 0.2442 0.2260 0.1608 0.1232 0.1232 0.0647
0.0647 0.0613 0.0486 0.0486 0.0479 0.0479 0.0499 0.0437 0.0437 0.0419
0.0419 0.0301 0.0301 0.0229 0.0229 0.0199 0.0199 0.0133 0.0133 0.0134
0.0091 0.0057 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -717242.43259029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6427.60378904
PAW double counting = 1210261.67747473 -1208267.65909795
entropy T*S EENTRO = 0.00785591
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 0.1292: real time 0.1291
SETDIJ: cpu time 0.0468: real time 0.0468
EDDAV: cpu time 76.6636: real time 76.7181
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4091: real time 0.4192
MIXING: cpu time 0.0506: real time 0.0505
--------------------------------------------
LOOP: cpu time 77.3028: real time 77.3672
eigenvalue-minimisations : 9872
total energy-change (2. order) : 0.4681947E+10 (-0.5234947E+09)
number of electron 1197.5827175 magnetization
augmentation part 102.9264421 magnetization
Broyden mixing:
rms(total) = 0.20818E+03 rms(broyden)= 0.20817E+03
rms(prec ) = 0.22156E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2156
1.4539 0.9834 0.9834 0.5286 0.5286 0.4556 0.4556 0.4338 0.4338 0.2796
0.2796 0.2786 0.2786 0.2492 0.2492 0.2026 0.2026 0.1706 0.1087 0.1087
0.0656 0.0656 0.0660 0.0492 0.0492 0.0484 0.0484 0.0500 0.0437 0.0437
0.0426 0.0426 0.0295 0.0295 0.0230 0.0230 0.0132 0.0132 0.0197 0.0197
0.0135 0.0090 0.0058 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -716385.94427702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6447.84131465
PAW double counting = 1220503.68861012 -1218488.30736796
entropy T*S EENTRO = 0.01584267
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 0.1321: real time 0.1320
SETDIJ: cpu time 0.0674: real time 0.0673
EDDAV: cpu time 74.5001: real time 74.5486
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4271: real time 0.4340
MIXING: cpu time 0.0502: real time 0.0502
--------------------------------------------
LOOP: cpu time 75.1802: real time 75.2354
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.1439109E+11 (-0.4686501E+09)
number of electron 1142.8547859 magnetization
augmentation part 105.8841463 magnetization
Broyden mixing:
rms(total) = 0.19048E+03 rms(broyden)= 0.19047E+03
rms(prec ) = 0.20430E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1784
1.6162 1.2171 0.4698 0.4698 0.3509 0.3509 0.2880 0.2880 0.2897 0.2379
0.2379 0.1609 0.1609 0.0839 0.0839 0.0670 0.0670 0.0550 0.0550 0.0545
0.0545 0.0511 0.0511 0.0462 0.0343 0.0343 0.0339 0.0339 0.0307 0.0307
0.0154 0.0250 0.0149 0.0149 0.0159 0.0159 0.0079 0.0078 0.0078 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -716041.05419761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6498.90841113
PAW double counting = 1231854.58284810 -1229836.49443294
entropy T*S EENTRO = 0.00463962
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 0.1306: real time 0.1306
SETDIJ: cpu time 0.0703: real time 0.0703
EDDAV: cpu time 70.3431: real time 70.3973
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.3857: real time 0.3977
MIXING: cpu time 0.0488: real time 0.0489
--------------------------------------------
LOOP: cpu time 70.9820: real time 71.0482
eigenvalue-minimisations : 8848
total energy-change (2. order) :-0.3515676E+10 (-0.3010948E+10)
number of electron 1176.6701949 magnetization
augmentation part 69.5290590 magnetization
Broyden mixing:
rms(total) = 0.23016E+03 rms(broyden)= 0.23015E+03
rms(prec ) = 0.24123E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1904
1.8697 1.1213 0.7704 0.4136 0.3655 0.3655 0.2953 0.2953 0.2806 0.2806
0.1999 0.1999 0.1682 0.1682 0.0818 0.0818 0.0623 0.0623 0.0646 0.0646
0.0523 0.0523 0.0497 0.0497 0.0445 0.0445 0.0451 0.0369 0.0369 0.0310
0.0310 0.0199 0.0145 0.0145 0.0140 0.0140 0.0125 0.0092 0.0071 0.0071
0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -713071.52525627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6389.97848593
PAW double counting = 1174546.28690440 -1172405.89794350
entropy T*S EENTRO = -0.00663233
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 0.1293: real time 0.1292
SETDIJ: cpu time 0.0497: real time 0.0497
EDDAV: cpu time 80.7119: real time 80.7546
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.3768: real time 0.3847
MIXING: cpu time 0.0478: real time 0.0478
--------------------------------------------
LOOP: cpu time 81.3188: real time 81.3692
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.1451636E+11 (-0.1701897E+11)
number of electron 1318.3933516 magnetization
augmentation part 65.6363540 magnetization
Broyden mixing:
rms(total) = 0.26003E+03 rms(broyden)= 0.26001E+03
rms(prec ) = 0.26900E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1939
1.8578 1.1104 0.7914 0.3813 0.3813 0.3509 0.3509 0.2987 0.2987 0.2605
0.2605 0.2178 0.2178 0.1731 0.1731 0.0836 0.0836 0.0658 0.0658 0.0625
0.0625 0.0523 0.0523 0.0497 0.0497 0.0443 0.0443 0.0455 0.0367 0.0367
0.0312 0.0312 0.0197 0.0145 0.0145 0.0140 0.0140 0.0123 0.0095 0.0070
0.0072 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -713993.17157736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6472.38888378
PAW double counting = 1169792.10037249 -1167608.15791683
entropy T*S EENTRO = 0.01815992
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 0.1339: real time 0.1339
SETDIJ: cpu time 0.0551: real time 0.0551
EDDAV: cpu time 66.9692: real time 67.0297
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.3719: real time 0.3839
MIXING: cpu time 0.0499: real time 0.0499
--------------------------------------------
LOOP: cpu time 67.5838: real time 67.6562
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.9832310E+10 (-0.9802700E+10)
number of electron 1292.9622984 magnetization
augmentation part 32.8825920 magnetization
Broyden mixing:
rms(total) = 0.28869E+03 rms(broyden)= 0.28869E+03
rms(prec ) = 0.29862E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1921
1.8616 1.1040 0.8126 0.3744 0.3744 0.3552 0.3552 0.3066 0.3066 0.2666
0.2666 0.1980 0.1980 0.1839 0.1839 0.1150 0.0652 0.0652 0.0692 0.0692
0.0529 0.0529 0.0621 0.0621 0.0530 0.0530 0.0490 0.0490 0.0475 0.0337
0.0337 0.0298 0.0298 0.0119 0.0119 0.0127 0.0127 0.0160 0.0160 0.0166
0.0052 0.0052 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -713487.37982207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6809.83687573
PAW double counting = 1178643.82478371 -1176472.49349275
entropy T*S EENTRO = -0.02753651
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 0.3567: real time 0.3566
SETDIJ: cpu time 0.0642: real time 0.0642
EDDAV: cpu time 63.6719: real time 63.7412
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.3364: real time 0.3416
MIXING: cpu time 0.0549: real time 0.0549
--------------------------------------------
LOOP: cpu time 64.4873: real time 64.5616
eigenvalue-minimisations : 10008
total energy-change (2. order) : 0.9825356E+10 (-0.3239519E+10)
number of electron 1220.6931241 magnetization
augmentation part 37.3323298 magnetization
Broyden mixing:
rms(total) = 0.25182E+03 rms(broyden)= 0.25182E+03
rms(prec ) = 0.26263E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1903
1.9430 1.1139 0.8237 0.3635 0.3635 0.3494 0.3494 0.3006 0.3006 0.2605
0.2605 0.2162 0.2162 0.1658 0.1658 0.1177 0.1068 0.1068 0.0646 0.0646
0.0522 0.0522 0.0458 0.0458 0.0520 0.0520 0.0451 0.0451 0.0485 0.0426
0.0426 0.0245 0.0245 0.0208 0.0159 0.0159 0.0147 0.0147 0.0150 0.0150
0.0135 0.0135 0.0008 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -713493.31609367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6747.93394455
PAW double counting = 1180978.88953944 -1178803.20884879
entropy T*S EENTRO = 0.00950791
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 0.1496: real time 0.1495
SETDIJ: cpu time 0.0587: real time 0.0587
EDDAV: cpu time 28.9279: real time 29.0027
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 29.1391: real time 29.2137
eigenvalue-minimisations : 9784
total energy-change (2. order) :-0.1133263E+11 (-0.1382457E+11)
number of electron 1220.6931241 magnetization
augmentation part 37.3323298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 538899.41358551
-Hartree energ DENC = -713400.05282945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6572.98083817
PAW double counting = 1167232.30502065 -1165054.24757164
entropy T*S EENTRO = 0.00289896
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 -84.9886 2 -74.9672 3 -85.8296 4 -81.6475 5 -85.1792
6 -84.2101 7 -77.5077 8 -83.5597 9 -83.3305 10 -86.8352
11 -83.9501 12 -80.3259 13 -66.0941 14-119.0135 15 -84.9309
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21 -86.0589 22 -86.0959 23 -88.2355 24 -82.0121 25 -77.1390
26 -93.2429 27 -84.9624 28 -83.7991 29 -84.0210 30 -85.6834
31-111.2185 32 -85.3679 33 -78.9111 34 -84.8902 35 -83.6345
36 -79.5513 37 -77.8473 38 -69.4869 39 -83.9199 40 -80.8935
41 -83.3974 42 -84.3104 43-112.1109 44 -84.7242 45 -81.5231
46 -82.1059 47 -85.4613 48 -78.7624 49 -73.2068 50 -90.1502
51 -85.2908 52 -84.1304 53 -83.3757 54 -87.3064 55 -84.2951
56 -82.1040 57 -82.7797 58 -86.3856 59-112.8982 60 -81.5317
61 -76.2169 62-121.3908 63 -84.6770 64 -82.5216 65 -84.0913
66 -85.9762 67 -83.4057 68 -76.9652 69 -79.3012 70 -82.7056
71 -90.4217 72 -80.7855 73 -65.9012 74 -83.5650 75 -84.2999
76 -82.3886 77 -83.9017 78 -84.7244 79-106.2915 80 -79.5719
81 -83.5196 82 -82.5227 83 -84.6180 84 -79.5113 85 -78.3434
86 -70.1927 87 -84.7542 88 -84.2377 89 -83.1886 90 -84.9231
91 -86.7630 92 -85.5023 93 -79.2033 94 -84.8559 95 -85.8133
96 -77.2203 97 -70.3392 98 -74.7844 99 -85.0369 100 -80.7423
101 -84.0499 102 -85.3735 103 -82.2288 104 -81.0338 105 -82.3112
106 -82.5624 107-111.8391 108 -83.4722 109-104.0068
E-fermi : 53.7056 XC(G=0): -7.3635 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
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11 ********** 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
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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 0.2570: real time 0.2613
FORLOC: cpu time 0.1577: real time 0.1577
FORNL : cpu time 2.2262: real time 2.2264
STRESS: cpu time 6.4575: real time 6.4577
-----------------------------------------------------------------------------
| |
| 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 : 5131 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------