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 2021.09.28 00:22:08
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 0.172 0.186 0.812- 7 1.73 109 2.37 98 2.59 19 2.77
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
7 0.118 0.058 0.772- 2 1.73 98 1.80 19 2.58 79 2.59 34 2.98 109 3.24
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 1.82 19 2.67 11 2.71 47 2.71 23 2.71 59 2.71
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
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 0.381 0.630 0.848- 26 1.89 62 2.04 50 3.05
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 0.011 0.289 0.739- 82 1.70 79 1.75 7 2.58 10 2.67 67 2.71 2 2.77
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- 23 2.71 59 2.71 35 2.71 71 2.71 55 2.78
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 0.349 0.820 0.828- 62 1.84 14 1.89
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 0.930 0.723 0.694- 94 1.32 106 1.83 35 2.22 107 2.39 103 2.48 86 2.99
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- 11 2.71 47 2.71 35 2.71 71 2.71 7 2.98
35 0.083 0.751 0.636- 31 2.22 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71
30 2.71
36 0.249 0.917 0.364- 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 0.536 0.246 0.792- 55 2.65 43 2.95 46 2.97 67 2.97
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- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
91 3.03
43 0.442 0.229 0.694- 46 1.34 10 1.82 47 2.18 59 2.46 55 2.54 38 2.95
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 1.34 55 2.59 91 2.60 67 2.71 47 2.71 59 2.71 83 2.71 95 2.71
38 2.97
47 0.416 0.084 0.636- 43 2.18 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 0.598 0.578 0.771- 103 1.74 55 1.83 67 2.25 58 2.33 86 3.01 62 3.02 14 3.05
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 2.71 99 2.71
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 2.57 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71
107 2.71
55 0.480 0.463 0.736- 50 1.83 58 2.00 43 2.54 46 2.59 67 2.61 38 2.65 22 2.78 59 2.99
103 3.00
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 2.00 103 2.05 91 2.05 50 2.33 67 2.71 59 2.71 95 2.71 71 2.71
107 2.71
59 0.416 0.417 0.636- 43 2.46 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71
6 2.71 91 2.83 55 2.99
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 0.532 0.786 0.848- 26 1.84 14 2.04 50 3.02
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 0.753 0.417 0.743- 50 2.25 103 2.59 55 2.61 82 2.66 94 2.66 46 2.71 58 2.71 19 2.71
79 2.74 91 2.76 86 2.78 38 2.97 95 3.08
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- 47 2.71 83 2.71 71 2.71 107 2.71 103 2.80
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
72 0.583 0.917 0.364- 45 2.71 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 0.889 0.290 0.964- 109 3.10
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 0.882 0.156 0.739- 82 1.69 19 1.75 7 2.59 106 2.66 67 2.74 98 2.75
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- 79 1.69 19 1.70 67 2.66 11 2.71 23 2.71 83 2.71 95 2.71 91 3.00
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- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.908 0.620 0.792- 103 2.54 67 2.78 94 2.95 31 2.99 50 3.01
87 0.749 0.417 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.473- 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- 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 2.97
91 0.712 0.461 0.649- 95 0.66 58 2.05 94 2.54 54 2.57 46 2.60 67 2.76 107 2.77 59 2.83
90 2.97 82 3.00 42 3.03
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 1.32 91 2.54 103 2.59 67 2.66 23 2.71 95 2.71 35 2.71 107 2.71
86 2.95
95 0.749 0.417 0.636- 91 0.66 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71
78 2.71 67 3.08
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 0.980 0.988 0.810- 7 1.80 109 2.46 2 2.59 79 2.75
99 0.749 0.751 0.527- 54 2.71 90 2.71 66 2.71 102 2.71 52 2.71 88 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
103 0.706 0.688 0.738- 50 1.74 58 2.05 31 2.48 86 2.54 67 2.59 94 2.59 70 2.80 55 3.00
107 3.02
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- 31 1.83 79 2.66 11 2.71 83 2.71 35 2.71 107 2.71
107 0.749 0.751 0.636- 31 2.39 58 2.71 94 2.71 70 2.71 106 2.71 54 2.71 90 2.71 102 2.71
66 2.71 91 2.77 103 3.02
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 0.013 0.153 0.875- 2 2.37 98 2.46 74 3.10 7 3.24
-----------------------------------------------------------------------------
| |
| 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
0.171997260 0.185690990 0.811926780
0.082759160 0.083899830 0.526941360
0.249425830 0.250566500 0.472549940
0.082759160 0.083899830 0.418158530
0.249425830 0.250566500 0.581332770
0.117593640 0.057525600 0.772497210
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
0.380559480 0.630094100 0.847524870
0.082759160 0.417233170 0.526941360
0.249425830 0.583899830 0.472549940
0.082759160 0.417233170 0.418158530
0.249425830 0.583899830 0.581332770
0.011275280 0.289318680 0.738884160
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
0.348539360 0.819529170 0.827929230
0.082759160 0.750566500 0.526941360
0.249425830 0.917233170 0.472549940
0.082759160 0.750566500 0.418158530
0.249425830 0.917233170 0.581332770
0.929724800 0.723187720 0.693561620
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
0.535683580 0.245501850 0.791964420
0.416092500 0.083899830 0.526941360
0.582759160 0.250566500 0.472549940
0.416092500 0.083899830 0.418158530
0.582759160 0.250566500 0.581332770
0.441919550 0.228871980 0.694375070
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
0.597511930 0.577892100 0.770767390
0.416092500 0.417233170 0.526941360
0.582759160 0.583899830 0.472549940
0.416092500 0.417233170 0.418158530
0.582759160 0.583899830 0.581332770
0.479981890 0.463494000 0.736470120
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
0.531677050 0.785607960 0.847749940
0.416092500 0.750566500 0.526941360
0.582759160 0.917233170 0.472549940
0.416092500 0.750566500 0.418158530
0.582759160 0.917233170 0.581332770
0.753474640 0.417197490 0.742741620
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
0.888693980 0.289526090 0.964075060
0.749425830 0.083899830 0.526941360
0.916092500 0.250566500 0.472549940
0.749425830 0.083899830 0.418158530
0.916092500 0.250566500 0.581332770
0.881518820 0.155553360 0.738561280
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
0.908371100 0.620129950 0.791700170
0.749425830 0.417233170 0.526941360
0.916092500 0.583899830 0.472549940
0.749425830 0.417233170 0.418158530
0.916092500 0.583899830 0.581332770
0.711559590 0.461020200 0.648930730
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
0.980475030 0.987671580 0.809796670
0.749425830 0.750566500 0.526941360
0.916092500 0.917233170 0.472549940
0.749425830 0.750566500 0.418158530
0.916092500 0.917233170 0.581332770
0.706208840 0.688396380 0.737694310
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
0.013234070 0.153383080 0.874972540
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
0.17199726 0.18569099 0.81192678
0.08275916 0.08389983 0.52694136
0.24942583 0.25056650 0.47254994
0.08275916 0.08389983 0.41815853
0.24942583 0.25056650 0.58133277
0.11759364 0.05752560 0.77249721
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
0.38055948 0.63009410 0.84752487
0.08275916 0.41723317 0.52694136
0.24942583 0.58389983 0.47254994
0.08275916 0.41723317 0.41815853
0.24942583 0.58389983 0.58133277
0.01127528 0.28931868 0.73888416
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
0.34853936 0.81952917 0.82792923
0.08275916 0.75056650 0.52694136
0.24942583 0.91723317 0.47254994
0.08275916 0.75056650 0.41815853
0.24942583 0.91723317 0.58133277
0.92972480 0.72318772 0.69356162
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
0.53568358 0.24550185 0.79196442
0.41609250 0.08389983 0.52694136
0.58275916 0.25056650 0.47254994
0.41609250 0.08389983 0.41815853
0.58275916 0.25056650 0.58133277
0.44191955 0.22887198 0.69437507
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
0.59751193 0.57789210 0.77076739
0.41609250 0.41723317 0.52694136
0.58275916 0.58389983 0.47254994
0.41609250 0.41723317 0.41815853
0.58275916 0.58389983 0.58133277
0.47998189 0.46349400 0.73647012
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
0.53167705 0.78560796 0.84774994
0.41609250 0.75056650 0.52694136
0.58275916 0.91723317 0.47254994
0.41609250 0.75056650 0.41815853
0.58275916 0.91723317 0.58133277
0.75347464 0.41719749 0.74274162
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
0.88869398 0.28952609 0.96407506
0.74942583 0.08389983 0.52694136
0.91609250 0.25056650 0.47254994
0.74942583 0.08389983 0.41815853
0.91609250 0.25056650 0.58133277
0.88151882 0.15555336 0.73856128
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
0.90837110 0.62012995 0.79170017
0.74942583 0.41723317 0.52694136
0.91609250 0.58389983 0.47254994
0.74942583 0.41723317 0.41815853
0.91609250 0.58389983 0.58133277
0.71155959 0.46102020 0.64893073
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
0.98047503 0.98767158 0.80979667
0.74942583 0.75056650 0.52694136
0.91609250 0.91723317 0.47254994
0.74942583 0.75056650 0.41815853
0.91609250 0.91723317 0.58133277
0.70620884 0.68839638 0.73769431
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
0.01323407 0.15338308 0.87497254
position of ions in cartesian coordinates (Angst):
0.77765969 0.78837818 5.77562242
1.61619977 1.74487510 23.37805135
0.77765969 0.78837818 15.17238066
2.34376972 2.35448821 13.60627219
0.77765969 0.78837818 12.04016400
2.34376972 2.35448821 16.73848885
1.10498745 0.54054850 22.24274392
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
3.57598804 5.92078003 24.40303784
0.77765969 3.92059824 15.17238066
2.34376972 5.48670818 13.60627219
0.77765969 3.92059824 12.04016400
2.34376972 5.48670818 16.73848885
0.10594997 2.71862927 21.27491328
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
3.27510586 7.70083697 23.83881470
0.77765969 7.05281821 15.17238066
2.34376972 8.61892824 13.60627219
0.77765969 7.05281821 12.04016400
2.34376972 8.61892824 16.73848885
8.73630784 6.79554912 19.96992779
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
5.03363647 2.30689741 22.80326913
3.90987975 0.78837818 15.17238066
5.47598969 2.35448821 13.60627219
3.90987975 0.78837818 12.04016400
5.47598969 2.35448821 16.73848885
4.15256776 2.15063218 19.99334970
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
5.61461645 5.43025558 22.19293669
3.90987975 3.92059824 15.17238066
5.47598969 5.48670818 13.60627219
3.90987975 3.92059824 12.04016400
5.47598969 5.48670818 16.73848885
4.51022663 4.35529553 21.20540511
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
4.99598847 7.38209089 24.40951835
3.90987975 7.05281821 15.17238066
5.47598969 8.61892824 13.60627219
3.90987975 7.05281821 12.04016400
5.47598969 8.61892824 16.73848885
7.08014501 3.92026297 21.38598229
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
8.35075517 2.72057823 27.75890243
7.04209972 0.78837818 15.17238066
8.60820975 2.35448821 13.60627219
7.04209972 0.78837818 12.04016400
8.60820975 2.35448821 16.73848885
8.28333264 1.46168204 21.26561650
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
8.53565438 5.82715030 22.79566050
7.04209972 3.92059824 15.17238066
8.60820975 5.48670818 13.60627219
7.04209972 3.92059824 12.04016400
8.60820975 5.48670818 16.73848885
6.68628354 4.33205007 18.68485719
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
9.21319050 9.28081403 23.31671846
7.04209972 7.05281821 15.17238066
8.60820975 8.61892824 13.60627219
7.04209972 7.05281821 12.04016400
8.60820975 8.61892824 16.73848885
6.63600436 6.46862673 21.24065358
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
0.12435606 1.44128865 25.19334684
--------------------------------------------------------------------------------------------------------
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 436004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22851. 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 623 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0284: real time 0.0284
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2519: real time 0.2519
SETDIJ: cpu time 0.2512: real time 0.2511
EDDAV: cpu time 126.0619: real time 126.1239
DOS: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 126.5713: real time 126.6333
eigenvalue-minimisations : 9080
total energy-change (2. order) : 0.1451213E+05 (-0.7181332E+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 = 490400.04867323
-Hartree energ DENC = -682965.51712677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.46604973
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.02580464
eigenvalues EBANDS = -13775.43718095
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14512.12692356 eV
energy without entropy = 14512.10111892 energy(sigma->0) = 14512.11832201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 117.1929: real time 117.2827
DOS: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 117.2004: real time 117.2902
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1379028E+05 (-0.1329084E+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 = 490400.04867323
-Hartree energ DENC = -682965.51712677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.46604973
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00512436
eigenvalues EBANDS = -27565.68170168
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 721.85147382 eV
energy without entropy = 721.85659818 energy(sigma->0) = 721.85318194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 143.0187: real time 143.0740
DOS: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 143.0239: real time 143.0791
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.6994928E+03 (-0.6660440E+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 = 490400.04867323
-Hartree energ DENC = -682965.51712677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.46604973
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.06384440
eigenvalues EBANDS = -28265.11573550
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.35871997 eV
energy without entropy = 22.42256437 energy(sigma->0) = 22.38000143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 133.8635: real time 133.9402
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 133.8692: real time 133.9459
eigenvalue-minimisations : 9168
total energy-change (2. order) :-0.2929112E+02 (-0.2819859E+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 = 490400.04867323
-Hartree energ DENC = -682965.51712677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.46604973
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.06825505
eigenvalues EBANDS = -28294.40244164
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.93239682 eV
energy without entropy = -6.86414177 energy(sigma->0) = -6.90964514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 145.8562: real time 145.9101
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6719: real time 0.6826
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 146.5418: real time 146.6065
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.1659001E+01 (-0.1625018E+01)
number of electron 1526.0004570 magnetization
augmentation part 269.2860039 magnetization
Broyden mixing:
rms(total) = 0.99129E+02 rms(broyden)= 0.99127E+02
rms(prec ) = 0.99300E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682965.51712677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.46604973
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.05995450
eigenvalues EBANDS = -28296.06974275
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.59139739 eV
energy without entropy = -8.53144288 energy(sigma->0) = -8.57141255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2095: real time 0.2094
SETDIJ: cpu time 0.0852: real time 0.0852
EDDAV: cpu time 151.3904: real time 151.4576
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7122: real time 0.7193
MIXING: cpu time 0.0126: real time 0.0126
--------------------------------------------
LOOP: cpu time 152.4150: real time 152.4892
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.2302696E+04 (-0.1467955E+04)
number of electron 1526.0007087 magnetization
augmentation part 277.4378784 magnetization
Broyden mixing:
rms(total) = 0.43319E+02 rms(broyden)= 0.43315E+02
rms(prec ) = 0.64902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7718
0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -688332.56102607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7246.40697560
PAW double counting = 251535.00208501 -249757.02335435
entropy T*S EENTRO = -0.00155285
eigenvalues EBANDS = -24989.63150088
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2311.28768977 eV
energy without entropy = -2311.28613691 energy(sigma->0) = -2311.28717215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1952: real time 0.1952
SETDIJ: cpu time 0.0803: real time 0.0803
EDDAV: cpu time 157.3174: real time 157.3745
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6099: real time 0.6199
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 158.2190: real time 158.2860
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.3747554E+05 (-0.5637252E+05)
number of electron 1526.0006836 magnetization
augmentation part 282.1376738 magnetization
Broyden mixing:
rms(total) = 0.21668E+03 rms(broyden)= 0.21667E+03
rms(prec ) = 0.24345E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3809
0.7298 0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -664056.24629643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7239.32888874
PAW double counting = 258053.81795506 -256296.60368658
entropy T*S EENTRO = -0.00996392
eigenvalues EBANDS = -86713.63626581
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39786.82868517 eV
energy without entropy = -39786.81872124 energy(sigma->0) = -39786.82536386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0939: real time 0.0939
EDDAV: cpu time 142.0079: real time 142.0653
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6271: real time 0.6343
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 142.9642: real time 143.0287
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.3095331E+04 (-0.3360860E+04)
number of electron 1526.0007454 magnetization
augmentation part 292.0200297 magnetization
Broyden mixing:
rms(total) = 0.29294E+03 rms(broyden)= 0.29294E+03
rms(prec ) = 0.31586E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2761
0.7402 0.0557 0.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -662961.86313162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.03215851
PAW double counting = 275581.85779354 -273848.73939830
entropy T*S EENTRO = -0.00975188
eigenvalues EBANDS = -84673.29622100
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36691.49786698 eV
energy without entropy = -36691.48811510 energy(sigma->0) = -36691.49461635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2027: real time 0.2026
SETDIJ: cpu time 0.0726: real time 0.0725
EDDAV: cpu time 138.9289: real time 138.9795
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6169: real time 0.6257
MIXING: cpu time 0.0110: real time 0.0110
--------------------------------------------
LOOP: cpu time 139.8368: real time 139.8961
eigenvalue-minimisations : 10060
total energy-change (2. order) : 0.1407972E+05 (-0.6372192E+03)
number of electron 1526.0007963 magnetization
augmentation part 300.4869627 magnetization
Broyden mixing:
rms(total) = 0.26137E+03 rms(broyden)= 0.26137E+03
rms(prec ) = 0.28091E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
0.8247 0.1762 0.1762 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -660454.17681133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7188.89163599
PAW double counting = 279084.76874348 -277425.78571437
entropy T*S EENTRO = -0.01630535
eigenvalues EBANDS = -72991.97850820
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22611.77627600 eV
energy without entropy = -22611.75997065 energy(sigma->0) = -22611.77084088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1687: real time 0.1686
SETDIJ: cpu time 0.0726: real time 0.0726
EDDAV: cpu time 137.0277: real time 137.0880
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5922: real time 0.5991
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 137.8750: real time 137.9421
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.9027208E+04 (-0.6481249E+03)
number of electron 1526.0007625 magnetization
augmentation part 302.2987033 magnetization
Broyden mixing:
rms(total) = 0.23392E+03 rms(broyden)= 0.23392E+03
rms(prec ) = 0.25173E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3911
1.0464 0.1696 0.2900 0.2900 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -664501.56457188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7179.62589210
PAW double counting = 286063.71839302 -284414.38525767
entropy T*S EENTRO = 0.01031720
eigenvalues EBANDS = -59898.49382953
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13584.56837299 eV
energy without entropy = -13584.57869018 energy(sigma->0) = -13584.57181205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1572: real time 0.1571
SETDIJ: cpu time 0.0519: real time 0.0519
EDDAV: cpu time 139.0577: real time 139.1095
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6554: real time 0.6639
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 139.9366: real time 139.9969
eigenvalue-minimisations : 10016
total energy-change (2. order) : 0.9084817E+04 (-0.2979176E+04)
number of electron 1526.0008201 magnetization
augmentation part 314.8944010 magnetization
Broyden mixing:
rms(total) = 0.11543E+03 rms(broyden)= 0.11542E+03
rms(prec ) = 0.12670E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5156
1.6685 0.1739 0.3759 0.3759 0.2606 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -667740.38493318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7204.66206015
PAW double counting = 319309.55570013 -317607.69225231
entropy T*S EENTRO = 0.00578807
eigenvalues EBANDS = -47652.41862825
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4499.75158162 eV
energy without entropy = -4499.75736969 energy(sigma->0) = -4499.75351098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1624: real time 0.1624
SETDIJ: cpu time 0.0698: real time 0.0698
EDDAV: cpu time 134.1658: real time 134.2543
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6280: real time 0.6358
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 135.0407: real time 135.1368
eigenvalue-minimisations : 9452
total energy-change (2. order) : 0.3597623E+04 (-0.1366108E+04)
number of electron 1526.0006913 magnetization
augmentation part 294.2046467 magnetization
Broyden mixing:
rms(total) = 0.71805E+02 rms(broyden)= 0.71803E+02
rms(prec ) = 0.78444E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
2.0728 0.1741 0.4310 0.4310 0.3337 0.3337 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -673552.87116420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.94056821
PAW double counting = 353941.37131744 -352146.64215211
entropy T*S EENTRO = 0.00097159
eigenvalues EBANDS = -38382.44879910
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -902.12857440 eV
energy without entropy = -902.12954599 energy(sigma->0) = -902.12889826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1697: real time 0.1697
SETDIJ: cpu time 0.0638: real time 0.0638
EDDAV: cpu time 130.8889: real time 130.9629
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6341: real time 0.6422
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 131.7712: real time 131.8533
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.6132901E+03 (-0.6059361E+03)
number of electron 1526.0005615 magnetization
augmentation part 278.0149858 magnetization
Broyden mixing:
rms(total) = 0.29939E+02 rms(broyden)= 0.29936E+02
rms(prec ) = 0.31966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
2.1892 0.1741 0.4736 0.4736 0.3480 0.3480 0.3763 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -675538.93646856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.44192526
PAW double counting = 383509.58400497 -381728.75400384
entropy T*S EENTRO = -0.02846886
eigenvalues EBANDS = -35773.66615267
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.83847992 eV
energy without entropy = -288.81001106 energy(sigma->0) = -288.82899030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1593: real time 0.1592
SETDIJ: cpu time 0.0660: real time 0.0660
EDDAV: cpu time 150.9852: real time 151.0383
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6635: real time 0.6705
MIXING: cpu time 0.0110: real time 0.0110
--------------------------------------------
LOOP: cpu time 151.8914: real time 151.9514
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.8787946E+03 (-0.7037005E+03)
number of electron 1526.0006755 magnetization
augmentation part 296.7416916 magnetization
Broyden mixing:
rms(total) = 0.46576E+02 rms(broyden)= 0.46574E+02
rms(prec ) = 0.55651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5370
2.2875 0.1741 0.4858 0.4858 0.3511 0.3511 0.3780 0.2066 0.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -678632.78096171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7232.94434723
PAW double counting = 392174.63743177 -390441.00268570
entropy T*S EENTRO = -0.02416690
eigenvalues EBANDS = -33487.92769468
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.63304621 eV
energy without entropy = -1167.60887932 energy(sigma->0) = -1167.62499058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1591: real time 0.1591
SETDIJ: cpu time 0.0665: real time 0.0665
EDDAV: cpu time 139.6943: real time 139.7384
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6529: real time 0.6633
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 140.5890: real time 140.6433
eigenvalue-minimisations : 10032
total energy-change (2. order) : 0.8876242E+03 (-0.2407918E+03)
number of electron 1526.0005997 magnetization
augmentation part 281.5078695 magnetization
Broyden mixing:
rms(total) = 0.23311E+02 rms(broyden)= 0.23308E+02
rms(prec ) = 0.24751E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4963
2.1226 0.5108 0.5108 0.1741 0.3555 0.3555 0.2764 0.2764 0.2182 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -676641.72018145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7238.51758871
PAW double counting = 397479.04712990 -395736.02266556
entropy T*S EENTRO = 0.01180531
eigenvalues EBANDS = -34606.36321960
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -280.00885891 eV
energy without entropy = -280.02066422 energy(sigma->0) = -280.01279402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1604: real time 0.1603
SETDIJ: cpu time 0.0672: real time 0.0672
EDDAV: cpu time 144.1376: real time 144.2047
DOS: cpu time 0.0078: real time 0.0078
CHARGE: cpu time 0.6806: real time 0.6892
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 145.0713: real time 145.1470
eigenvalue-minimisations : 10136
total energy-change (2. order) : 0.2459132E+02 (-0.5933881E+02)
number of electron 1526.0005487 magnetization
augmentation part 281.0814880 magnetization
Broyden mixing:
rms(total) = 0.25537E+02 rms(broyden)= 0.25536E+02
rms(prec ) = 0.27826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
1.9951 0.5485 0.5485 0.1741 0.3620 0.3620 0.2569 0.2569 0.2666 0.2202
0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -676781.14001834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7231.31870722
PAW double counting = 387696.19336410 -385965.54814674
entropy T*S EENTRO = -0.03139617
eigenvalues EBANDS = -34422.73072960
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.41753576 eV
energy without entropy = -255.38613959 energy(sigma->0) = -255.40707037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1956: real time 0.1955
SETDIJ: cpu time 0.0750: real time 0.0750
EDDAV: cpu time 147.7863: real time 147.8726
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.8636: real time 0.8709
MIXING: cpu time 0.0159: real time 0.0159
--------------------------------------------
LOOP: cpu time 148.9417: real time 149.0353
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.7517995E+02 (-0.9489415E+01)
number of electron 1526.0005445 magnetization
augmentation part 281.6911847 magnetization
Broyden mixing:
rms(total) = 0.24216E+02 rms(broyden)= 0.24216E+02
rms(prec ) = 0.25667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4887
1.9358 0.6683 0.6683 0.1741 0.4291 0.4291 0.3313 0.3313 0.3433 0.1931
0.1931 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -677232.23430363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.74505152
PAW double counting = 373490.47528683 -371771.40685579
entropy T*S EENTRO = 0.04695073
eigenvalues EBANDS = -33879.38439585
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.23758241 eV
energy without entropy = -180.28453314 energy(sigma->0) = -180.25323265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1873: real time 0.1872
SETDIJ: cpu time 0.0793: real time 0.0793
EDDAV: cpu time 146.0086: real time 146.0659
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7201: real time 0.7277
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 147.0170: real time 147.0819
eigenvalue-minimisations : 9072
total energy-change (2. order) : 0.3190263E+02 (-0.3625197E+01)
number of electron 1526.0005536 magnetization
augmentation part 282.9598022 magnetization
Broyden mixing:
rms(total) = 0.25830E+02 rms(broyden)= 0.25829E+02
rms(prec ) = 0.28138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
1.9456 0.8502 0.8502 0.1741 0.4660 0.4660 0.3449 0.3449 0.3201 0.2313
0.2313 0.2165 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -677755.51247475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.75785078
PAW double counting = 366466.73982795 -364758.98056786
entropy T*S EENTRO = -0.08669803
eigenvalues EBANDS = -33307.77357123
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.33494937 eV
energy without entropy = -148.24825134 energy(sigma->0) = -148.30605003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2000: real time 0.2000
SETDIJ: cpu time 0.0909: real time 0.0908
EDDAV: cpu time 140.1356: real time 140.1976
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7496: real time 0.7570
MIXING: cpu time 0.0263: real time 0.0263
--------------------------------------------
LOOP: cpu time 141.2083: real time 141.2776
eigenvalue-minimisations : 8880
total energy-change (2. order) : 0.5443602E+02 (-0.3573768E+01)
number of electron 1526.0005515 magnetization
augmentation part 283.1840581 magnetization
Broyden mixing:
rms(total) = 0.24176E+02 rms(broyden)= 0.24176E+02
rms(prec ) = 0.26048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5816
1.9610 1.3382 1.3382 0.1741 0.4828 0.4828 0.4450 0.4450 0.3307 0.3307
0.2388 0.2123 0.2123 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -678055.40220331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.12038423
PAW double counting = 360878.92755874 -359180.47666238
entropy T*S EENTRO = 0.00412026
eigenvalues EBANDS = -32940.59280649
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.89892516 eV
energy without entropy = -93.90304542 energy(sigma->0) = -93.90029858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2334: real time 0.2334
SETDIJ: cpu time 0.0775: real time 0.0775
EDDAV: cpu time 160.0709: real time 160.1224
DOS: cpu time 0.0080: real time 0.0080
CHARGE: cpu time 0.6851: real time 0.6914
MIXING: cpu time 0.0188: real time 0.0188
--------------------------------------------
LOOP: cpu time 161.0943: real time 161.1521
eigenvalue-minimisations : 10584
total energy-change (2. order) : 0.1013938E+03 (-0.2936538E+02)
number of electron 1526.0005203 magnetization
augmentation part 283.9823600 magnetization
Broyden mixing:
rms(total) = 0.19418E+02 rms(broyden)= 0.19416E+02
rms(prec ) = 0.22637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5511
1.9782 1.3558 1.3558 0.1741 0.4825 0.4825 0.4538 0.4538 0.3302 0.3302
0.2374 0.2127 0.2127 0.1505 0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679965.43431535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.31061615
PAW double counting = 347940.20084461 -346265.15430527
entropy T*S EENTRO = -0.07301426
eigenvalues EBANDS = -30896.87563328
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.49487637 eV
energy without entropy = 7.56789063 energy(sigma->0) = 7.51921446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2937: real time 0.2937
SETDIJ: cpu time 0.0742: real time 0.0742
EDDAV: cpu time 150.7715: real time 150.8400
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6927: real time 0.7027
MIXING: cpu time 0.0317: real time 0.0317
--------------------------------------------
LOOP: cpu time 151.8693: real time 151.9477
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.3823228E+02 (-0.1575875E+02)
number of electron 1526.0005007 magnetization
augmentation part 282.9809305 magnetization
Broyden mixing:
rms(total) = 0.17402E+02 rms(broyden)= 0.17401E+02
rms(prec ) = 0.19338E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
1.9816 1.3529 1.3529 0.1741 0.4824 0.4824 0.4539 0.4539 0.3303 0.3303
0.2377 0.2127 0.2127 0.1505 0.0716 0.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679938.11911137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.68502821
PAW double counting = 348700.45159719 -347022.01503061
entropy T*S EENTRO = -0.06408161
eigenvalues EBANDS = -30891.73192790
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.72715768 eV
energy without entropy = 45.79123929 energy(sigma->0) = 45.74851822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3153: real time 0.3152
SETDIJ: cpu time 0.1274: real time 0.1274
EDDAV: cpu time 142.5304: real time 142.5808
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6994: real time 0.7075
MIXING: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 143.6982: real time 143.7567
eigenvalue-minimisations : 9704
total energy-change (2. order) :-0.6731003E+00 (-0.8838805E+00)
number of electron 1526.0005026 magnetization
augmentation part 283.0400262 magnetization
Broyden mixing:
rms(total) = 0.17438E+02 rms(broyden)= 0.17438E+02
rms(prec ) = 0.19445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
1.9909 1.3527 1.3527 0.4823 0.4823 0.4536 0.4536 0.1741 0.3306 0.3306
0.2373 0.2127 0.2127 0.1243 0.1502 0.1136 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679945.48877521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.74045197
PAW double counting = 348351.73777313 -346673.57198275
entropy T*S EENTRO = -0.07551051
eigenvalues EBANDS = -30884.80858299
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.05405741 eV
energy without entropy = 45.12956792 energy(sigma->0) = 45.07922758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2319: real time 0.2319
SETDIJ: cpu time 0.0780: real time 0.0780
EDDAV: cpu time 147.2998: real time 147.3845
DOS: cpu time 0.0368: real time 0.0368
CHARGE: cpu time 0.9982: real time 0.9996
MIXING: cpu time 0.0208: real time 0.0208
--------------------------------------------
LOOP: cpu time 148.6662: real time 148.7521
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.1638058E+00 (-0.5740859E-01)
number of electron 1526.0005033 magnetization
augmentation part 283.0189267 magnetization
Broyden mixing:
rms(total) = 0.17411E+02 rms(broyden)= 0.17411E+02
rms(prec ) = 0.19479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4937
1.9905 1.3533 1.3533 0.4822 0.4822 0.4551 0.4551 0.1741 0.3307 0.3307
0.2193 0.2348 0.2142 0.2142 0.1582 0.1582 0.1508 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679955.08311901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.68878751
PAW double counting = 348645.20422023 -346967.56814116
entropy T*S EENTRO = -0.11278247
eigenvalues EBANDS = -30874.75939732
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.89025157 eV
energy without entropy = 45.00303404 energy(sigma->0) = 44.92784572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1840: real time 0.1839
SETDIJ: cpu time 0.0718: real time 0.0717
EDDAV: cpu time 145.4134: real time 145.4759
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6107: real time 0.6218
MIXING: cpu time 0.0244: real time 0.0244
--------------------------------------------
LOOP: cpu time 146.3106: real time 146.3842
eigenvalue-minimisations : 9552
total energy-change (2. order) :-0.4716806E+00 (-0.7667499E-02)
number of electron 1526.0005039 magnetization
augmentation part 283.0184489 magnetization
Broyden mixing:
rms(total) = 0.17417E+02 rms(broyden)= 0.17417E+02
rms(prec ) = 0.19512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4865
1.9925 1.3534 1.3534 0.4822 0.4822 0.1741 0.4548 0.4548 0.2421 0.2421
0.3309 0.3309 0.1906 0.1906 0.2322 0.2162 0.2162 0.1478 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679942.00440480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.69541137
PAW double counting = 348695.33006501 -347017.50634529
entropy T*S EENTRO = -0.12308621
eigenvalues EBANDS = -30888.49375294
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.41857092 eV
energy without entropy = 44.54165713 energy(sigma->0) = 44.45959966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2158
SETDIJ: cpu time 0.1083: real time 0.1083
EDDAV: cpu time 140.0241: real time 140.0839
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6803: real time 0.6877
MIXING: cpu time 0.0246: real time 0.0246
--------------------------------------------
LOOP: cpu time 141.0589: real time 141.1260
eigenvalue-minimisations : 9208
total energy-change (2. order) :-0.1697916E+01 (-0.3229777E-01)
number of electron 1526.0005070 magnetization
augmentation part 283.0299707 magnetization
Broyden mixing:
rms(total) = 0.17682E+02 rms(broyden)= 0.17682E+02
rms(prec ) = 0.19864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5317
1.9811 1.3597 1.3597 0.8710 0.1741 0.4844 0.4844 0.4228 0.4228 0.4568
0.4568 0.3262 0.3262 0.2517 0.2517 0.2300 0.2300 0.2141 0.1496 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679894.53310987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.66545753
PAW double counting = 349148.82415554 -347471.59514536
entropy T*S EENTRO = -0.11182750
eigenvalues EBANDS = -30937.04955956
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.72065455 eV
energy without entropy = 42.83248205 energy(sigma->0) = 42.75793038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.4135: real time 0.4135
SETDIJ: cpu time 0.0771: real time 0.0771
EDDAV: cpu time 133.7653: real time 133.8332
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7419: real time 0.7483
MIXING: cpu time 0.0237: real time 0.0237
--------------------------------------------
LOOP: cpu time 135.0268: real time 135.1011
eigenvalue-minimisations : 8632
total energy-change (2. order) :-0.4811577E+01 (-0.3069011E+00)
number of electron 1526.0005106 magnetization
augmentation part 283.2835979 magnetization
Broyden mixing:
rms(total) = 0.18401E+02 rms(broyden)= 0.18401E+02
rms(prec ) = 0.20764E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5158
1.9822 1.3614 1.3614 0.9531 0.1741 0.4851 0.4851 0.4411 0.4411 0.4547
0.4547 0.3265 0.3265 0.2547 0.2547 0.2287 0.2287 0.2148 0.1496 0.1796
0.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679909.32199675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.29668163
PAW double counting = 350737.13647778 -349066.96422374
entropy T*S EENTRO = -0.15322786
eigenvalues EBANDS = -30918.60531679
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.90907804 eV
energy without entropy = 38.06230590 energy(sigma->0) = 37.96015399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1906: real time 0.1906
SETDIJ: cpu time 0.0775: real time 0.0774
EDDAV: cpu time 139.0898: real time 139.1548
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7182: real time 0.7289
MIXING: cpu time 0.0255: real time 0.0255
--------------------------------------------
LOOP: cpu time 140.1075: real time 140.1831
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.2182146E+01 (-0.5704894E-01)
number of electron 1526.0005136 magnetization
augmentation part 283.3399421 magnetization
Broyden mixing:
rms(total) = 0.18678E+02 rms(broyden)= 0.18678E+02
rms(prec ) = 0.21102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
1.9900 1.3221 1.3221 0.9005 0.9005 0.1741 0.4859 0.4859 0.4669 0.4669
0.4568 0.4568 0.3166 0.3166 0.3109 0.3109 0.2261 0.2261 0.2175 0.1496
0.1844 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679861.03709103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.01224020
PAW double counting = 351643.49184653 -349974.97733933
entropy T*S EENTRO = -0.12023009
eigenvalues EBANDS = -30967.16317753
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.72693253 eV
energy without entropy = 35.84716262 energy(sigma->0) = 35.76700922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1943: real time 0.1942
SETDIJ: cpu time 0.0746: real time 0.0746
EDDAV: cpu time 129.1661: real time 129.2339
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6962: real time 0.7092
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 130.1671: real time 130.2478
eigenvalue-minimisations : 8704
total energy-change (2. order) : 0.6422866E+01 (-0.2473699E+00)
number of electron 1526.0005113 magnetization
augmentation part 283.2019305 magnetization
Broyden mixing:
rms(total) = 0.17916E+02 rms(broyden)= 0.17916E+02
rms(prec ) = 0.20120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
1.9946 1.4707 1.4707 1.2342 1.2342 0.1741 0.5224 0.5224 0.4954 0.4954
0.4498 0.4498 0.3233 0.3233 0.3382 0.3382 0.1496 0.2094 0.2094 0.2226
0.2226 0.2104 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -679871.54340559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.90291689
PAW double counting = 348889.92762084 -347215.13915496
entropy T*S EENTRO = -0.20845915
eigenvalues EBANDS = -30957.31040288
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.14979892 eV
energy without entropy = 42.35825807 energy(sigma->0) = 42.21928531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2327: real time 0.2326
SETDIJ: cpu time 0.1289: real time 0.1288
EDDAV: cpu time 129.8022: real time 129.8714
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8602: real time 0.8676
MIXING: cpu time 0.0291: real time 0.0291
--------------------------------------------
LOOP: cpu time 131.0589: real time 131.1352
eigenvalue-minimisations : 8528
total energy-change (2. order) : 0.2854815E+02 (-0.2554362E+01)
number of electron 1526.0004892 magnetization
augmentation part 282.5998719 magnetization
Broyden mixing:
rms(total) = 0.15484E+02 rms(broyden)= 0.15484E+02
rms(prec ) = 0.16724E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
1.9661 1.9661 2.0196 1.1587 1.1587 0.6155 0.6155 0.1741 0.4934 0.4934
0.4084 0.4084 0.3914 0.3914 0.3338 0.3338 0.2331 0.2331 0.2318 0.2318
0.2158 0.1496 0.1818 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -680247.90730841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.24728191
PAW double counting = 337944.89618782 -336251.42101898
entropy T*S EENTRO = 0.01022241
eigenvalues EBANDS = -30574.64809568
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.69795286 eV
energy without entropy = 70.68773044 energy(sigma->0) = 70.69454539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1912: real time 0.1912
SETDIJ: cpu time 0.0752: real time 0.0751
EDDAV: cpu time 129.2777: real time 129.3685
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6647: real time 0.6726
MIXING: cpu time 0.0345: real time 0.0345
--------------------------------------------
LOOP: cpu time 130.2490: real time 130.3475
eigenvalue-minimisations : 8584
total energy-change (2. order) : 0.1704721E+02 (-0.2942324E+01)
number of electron 1526.0004744 magnetization
augmentation part 281.6757681 magnetization
Broyden mixing:
rms(total) = 0.14144E+02 rms(broyden)= 0.14142E+02
rms(prec ) = 0.14730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
2.0101 2.0101 2.0366 1.1681 1.1681 0.6793 0.6793 0.1741 0.4907 0.4907
0.4076 0.4076 0.4017 0.4017 0.3328 0.3328 0.2471 0.2471 0.2256 0.2256
0.2226 0.1496 0.1898 0.1898 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -680757.28604058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.72357307
PAW double counting = 326102.59116407 -324389.48294061
entropy T*S EENTRO = 0.04034536
eigenvalues EBANDS = -30073.36162633
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.74515875 eV
energy without entropy = 87.70481340 energy(sigma->0) = 87.73171030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2560: real time 0.2579
SETDIJ: cpu time 0.0760: real time 0.0760
EDDAV: cpu time 138.0246: real time 138.1213
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.9058: real time 0.9265
MIXING: cpu time 0.0321: real time 0.0321
--------------------------------------------
LOOP: cpu time 139.2999: real time 139.4191
eigenvalue-minimisations : 9520
total energy-change (2. order) : 0.1308421E+02 (-0.1108225E+01)
number of electron 1526.0004840 magnetization
augmentation part 281.4606336 magnetization
Broyden mixing:
rms(total) = 0.13215E+02 rms(broyden)= 0.13214E+02
rms(prec ) = 0.13576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
2.0305 2.0305 2.0410 1.1725 1.1725 0.7047 0.7047 0.1741 0.4886 0.4886
0.4087 0.4087 0.3741 0.3741 0.3370 0.3370 0.2786 0.2786 0.2228 0.2228
0.2216 0.1879 0.1879 0.1496 0.1604 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -681117.66988723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.42518061
PAW double counting = 323658.82548873 -321946.15197134
entropy T*S EENTRO = 0.01983831
eigenvalues EBANDS = -29700.13996433
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.82936853 eV
energy without entropy = 100.80953022 energy(sigma->0) = 100.82275576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2104: real time 0.2103
SETDIJ: cpu time 0.1483: real time 0.1483
EDDAV: cpu time 138.2202: real time 138.3360
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.7632: real time 0.7720
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 139.3969: real time 139.5214
eigenvalue-minimisations : 8920
total energy-change (2. order) : 0.4228236E+01 (-0.2463494E+00)
number of electron 1526.0004801 magnetization
augmentation part 281.2452078 magnetization
Broyden mixing:
rms(total) = 0.12907E+02 rms(broyden)= 0.12907E+02
rms(prec ) = 0.13213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
2.0039 2.0039 2.0289 1.1908 1.1908 0.7181 0.7181 0.1741 0.4872 0.4872
0.4140 0.4140 0.3311 0.3311 0.3536 0.3536 0.3203 0.3203 0.2082 0.2082
0.2254 0.2254 0.2200 0.1496 0.1843 0.1843 0.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -681297.58897513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.79899191
PAW double counting = 322303.51052210 -320591.87479657
entropy T*S EENTRO = -0.16432583
eigenvalues EBANDS = -29515.14449522
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.05760502 eV
energy without entropy = 105.22193085 energy(sigma->0) = 105.11238029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2533: real time 0.2532
SETDIJ: cpu time 0.1073: real time 0.1073
EDDAV: cpu time 136.3396: real time 136.4098
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7114: real time 0.7288
MIXING: cpu time 0.0441: real time 0.0441
--------------------------------------------
LOOP: cpu time 137.4626: real time 137.5501
eigenvalue-minimisations : 8656
total energy-change (2. order) : 0.2900738E+01 (-0.7619885E+00)
number of electron 1526.0004840 magnetization
augmentation part 281.3784733 magnetization
Broyden mixing:
rms(total) = 0.13109E+02 rms(broyden)= 0.13109E+02
rms(prec ) = 0.13484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
1.9748 1.9748 1.9266 1.2930 1.2930 0.9878 0.9878 0.1741 0.4903 0.4903
0.5038 0.5038 0.4655 0.4655 0.4050 0.4050 0.3295 0.3295 0.2654 0.2654
0.2241 0.2241 0.1496 0.2250 0.2160 0.1851 0.1851 0.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -681329.62114811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.44442019
PAW double counting = 323209.78910151 -321503.45425944
entropy T*S EENTRO = -0.04178139
eigenvalues EBANDS = -29473.67867311
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.95834343 eV
energy without entropy = 108.00012482 energy(sigma->0) = 107.97227056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2136: real time 0.2135
SETDIJ: cpu time 0.0770: real time 0.0769
EDDAV: cpu time 132.5807: real time 132.6444
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6891: real time 0.6983
MIXING: cpu time 0.0377: real time 0.0377
--------------------------------------------
LOOP: cpu time 133.6035: real time 133.6764
eigenvalue-minimisations : 8352
total energy-change (2. order) : 0.5250579E+01 (-0.1224193E+01)
number of electron 1526.0004803 magnetization
augmentation part 281.6217718 magnetization
Broyden mixing:
rms(total) = 0.13836E+02 rms(broyden)= 0.13836E+02
rms(prec ) = 0.14252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
1.8867 1.8867 1.9028 1.4524 1.4524 1.1094 1.1094 0.1741 0.5592 0.5592
0.4912 0.4912 0.4533 0.4533 0.4030 0.4030 0.3298 0.3298 0.3065 0.3065
0.1496 0.2233 0.2233 0.2343 0.2343 0.2143 0.1845 0.1845 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -681813.73010452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.98219054
PAW double counting = 315820.35614076 -314117.04947506
entropy T*S EENTRO = 0.01012561
eigenvalues EBANDS = -28981.88063860
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.20892251 eV
energy without entropy = 113.19879690 energy(sigma->0) = 113.20554730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1994: real time 0.1994
SETDIJ: cpu time 0.0792: real time 0.0791
EDDAV: cpu time 139.0425: real time 139.0957
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6772: real time 0.6870
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 140.0504: real time 140.1133
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.1620023E+02 (-0.1072430E+01)
number of electron 1526.0004855 magnetization
augmentation part 280.3658995 magnetization
Broyden mixing:
rms(total) = 0.13130E+02 rms(broyden)= 0.13129E+02
rms(prec ) = 0.13264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
1.8288 1.8288 1.8930 1.5306 1.5306 1.1164 1.1164 0.1741 0.5886 0.5886
0.4899 0.4899 0.4511 0.4511 0.4653 0.4653 0.3287 0.3287 0.3079 0.3079
0.2333 0.2333 0.2294 0.2294 0.1496 0.2111 0.2111 0.1851 0.1851 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682175.58628985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.61847895
PAW double counting = 313223.98053498 -311523.02743804
entropy T*S EENTRO = -0.03007841
eigenvalues EBANDS = -28603.06673643
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.40915497 eV
energy without entropy = 129.43923339 energy(sigma->0) = 129.41918111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.3515: real time 0.3514
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 139.5824: real time 139.6865
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7979: real time 0.8060
MIXING: cpu time 0.0548: real time 0.0549
--------------------------------------------
LOOP: cpu time 140.8761: real time 140.9883
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.1959259E+01 (-0.1254410E+01)
number of electron 1526.0004748 magnetization
augmentation part 279.9246030 magnetization
Broyden mixing:
rms(total) = 0.12813E+02 rms(broyden)= 0.12813E+02
rms(prec ) = 0.13121E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
1.9006 1.9006 1.9977 1.5769 1.5769 1.1143 1.1143 0.6368 0.6368 0.1741
0.4888 0.4888 0.4281 0.4281 0.4075 0.4075 0.3700 0.3700 0.3259 0.3259
0.2514 0.2514 0.2493 0.2219 0.2219 0.1496 0.2113 0.2019 0.1841 0.1841
0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682775.83413575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7221.57713360
PAW double counting = 309145.95603285 -307447.33809108
entropy T*S EENTRO = 0.00223377
eigenvalues EBANDS = -28003.43396132
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 127.44989585 eV
energy without entropy = 127.44766208 energy(sigma->0) = 127.44915126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1992: real time 0.1994
SETDIJ: cpu time 0.0864: real time 0.0864
EDDAV: cpu time 134.4358: real time 134.5188
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7004: real time 0.7089
MIXING: cpu time 0.0414: real time 0.0413
--------------------------------------------
LOOP: cpu time 135.4690: real time 135.5607
eigenvalue-minimisations : 8480
total energy-change (2. order) : 0.1046480E+02 (-0.2015432E+01)
number of electron 1526.0004905 magnetization
augmentation part 280.0728909 magnetization
Broyden mixing:
rms(total) = 0.13177E+02 rms(broyden)= 0.13176E+02
rms(prec ) = 0.13324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.9388 1.9388 2.0142 1.6264 1.6264 1.1004 1.1004 0.6980 0.6980 0.1741
0.4874 0.4874 0.4342 0.4342 0.4514 0.4514 0.3856 0.3856 0.3280 0.3280
0.2757 0.2757 0.2244 0.2244 0.2442 0.2241 0.2161 0.1856 0.1856 0.1496
0.1544 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682444.00733195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.88367721
PAW double counting = 314647.80576639 -312960.90692654
entropy T*S EENTRO = -0.10584379
eigenvalues EBANDS = -28310.27532936
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.91469574 eV
energy without entropy = 138.02053952 energy(sigma->0) = 137.94997700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2211: real time 0.2211
SETDIJ: cpu time 0.0982: real time 0.0982
EDDAV: cpu time 147.9927: real time 148.0347
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.8670: real time 0.8748
MIXING: cpu time 0.0613: real time 0.0613
--------------------------------------------
LOOP: cpu time 149.2459: real time 149.2956
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.9748070E-02 (-0.1007702E+01)
number of electron 1526.0004886 magnetization
augmentation part 280.2288257 magnetization
Broyden mixing:
rms(total) = 0.13864E+02 rms(broyden)= 0.13864E+02
rms(prec ) = 0.13988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
1.9649 1.9649 1.8510 1.5870 1.5870 1.0778 1.0778 0.9138 0.9138 0.1741
0.4873 0.4873 0.4512 0.4512 0.4533 0.4533 0.4050 0.4050 0.3286 0.3286
0.2985 0.2985 0.2261 0.2261 0.2389 0.2389 0.2142 0.1496 0.1844 0.1844
0.1750 0.1750 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682276.50623633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.59183453
PAW double counting = 318303.48967446 -316624.01733359
entropy T*S EENTRO = 0.05447254
eigenvalues EBANDS = -28469.20865157
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.92444381 eV
energy without entropy = 137.86997127 energy(sigma->0) = 137.90628629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1878: real time 0.1878
SETDIJ: cpu time 0.0836: real time 0.0836
EDDAV: cpu time 143.0705: real time 143.1445
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6804: real time 0.6904
MIXING: cpu time 0.0439: real time 0.0439
--------------------------------------------
LOOP: cpu time 144.0709: real time 144.1549
eigenvalue-minimisations : 9376
total energy-change (2. order) :-0.6662826E+01 (-0.7301299E+00)
number of electron 1526.0004980 magnetization
augmentation part 280.4449659 magnetization
Broyden mixing:
rms(total) = 0.15078E+02 rms(broyden)= 0.15078E+02
rms(prec ) = 0.15310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
1.9652 1.9652 1.7843 1.7843 1.2013 1.2013 1.0726 1.0726 0.7911 0.1741
0.4874 0.4874 0.4656 0.4656 0.4497 0.4497 0.4074 0.4074 0.3267 0.3267
0.3352 0.3352 0.2543 0.2288 0.2288 0.2240 0.2240 0.2134 0.1496 0.1958
0.1865 0.1865 0.1587 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682282.77931032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.28871045
PAW double counting = 319974.97267993 -318302.31853261
entropy T*S EENTRO = -0.08913837
eigenvalues EBANDS = -28462.33347457
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.26161828 eV
energy without entropy = 131.35075665 energy(sigma->0) = 131.29133107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1960: real time 0.1963
SETDIJ: cpu time 0.0831: real time 0.0830
EDDAV: cpu time 106.9831: real time 107.0859
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6345: real time 0.6478
MIXING: cpu time 0.0393: real time 0.0393
--------------------------------------------
LOOP: cpu time 107.9407: real time 108.0571
eigenvalue-minimisations : 8576
total energy-change (2. order) : 0.4343634E+01 (-0.3059094E+00)
number of electron 1526.0004985 magnetization
augmentation part 280.2125486 magnetization
Broyden mixing:
rms(total) = 0.14818E+02 rms(broyden)= 0.14818E+02
rms(prec ) = 0.14989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5896
1.9895 1.9895 1.5428 1.5428 1.2967 1.2967 1.0638 1.0638 1.0504 0.1741
0.4881 0.4881 0.4860 0.4860 0.4261 0.4261 0.4177 0.4177 0.3762 0.3762
0.3284 0.3284 0.2438 0.2438 0.2505 0.2240 0.2240 0.1496 0.2127 0.2127
0.1839 0.1839 0.1797 0.1797 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682489.18136508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.58789241
PAW double counting = 318651.99764837 -316980.50001954
entropy T*S EENTRO = 0.02100165
eigenvalues EBANDS = -28250.84058919
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.60525240 eV
energy without entropy = 135.58425075 energy(sigma->0) = 135.59825185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1998: real time 0.1998
SETDIJ: cpu time 0.0764: real time 0.0764
EDDAV: cpu time 102.7977: real time 102.8743
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5781: real time 0.5877
MIXING: cpu time 0.0428: real time 0.0428
--------------------------------------------
LOOP: cpu time 103.6991: real time 103.7854
eigenvalue-minimisations : 8856
total energy-change (2. order) :-0.2617222E+00 (-0.3618167E+00)
number of electron 1526.0004934 magnetization
augmentation part 280.0972930 magnetization
Broyden mixing:
rms(total) = 0.15463E+02 rms(broyden)= 0.15462E+02
rms(prec ) = 0.15720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5854
2.0107 2.0107 1.5510 1.5510 1.3393 1.3393 1.0609 1.0609 1.0386 0.1741
0.4889 0.4889 0.5273 0.5273 0.4310 0.4310 0.4239 0.4239 0.4083 0.4083
0.3285 0.3285 0.2654 0.2654 0.2269 0.2269 0.2376 0.2376 0.2141 0.1496
0.1842 0.1842 0.1789 0.1789 0.0811 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682451.08622101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.48132542
PAW double counting = 319841.29821142 -318173.10382665
entropy T*S EENTRO = 0.05638496
eigenvalues EBANDS = -28285.82302777
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.34353015 eV
energy without entropy = 135.28714519 energy(sigma->0) = 135.32473516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1763: real time 0.1762
SETDIJ: cpu time 0.0582: real time 0.0582
EDDAV: cpu time 103.4516: real time 103.5073
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5398: real time 0.5438
MIXING: cpu time 0.0409: real time 0.0409
--------------------------------------------
LOOP: cpu time 104.2713: real time 104.3309
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.1281727E+00 (-0.1008145E+00)
number of electron 1526.0004965 magnetization
augmentation part 280.1485134 magnetization
Broyden mixing:
rms(total) = 0.15640E+02 rms(broyden)= 0.15640E+02
rms(prec ) = 0.15837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
2.0298 2.0298 1.4199 1.4199 1.4546 1.4546 1.0552 1.0552 1.0607 0.6355
0.6355 0.1741 0.4879 0.4879 0.4410 0.4410 0.4438 0.4438 0.4269 0.4269
0.3287 0.3287 0.2843 0.2843 0.2622 0.2407 0.2407 0.2246 0.2246 0.2133
0.1823 0.1823 0.1496 0.1715 0.1567 0.0922 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682472.51123439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.27951074
PAW double counting = 320868.96576922 -319204.07884230
entropy T*S EENTRO = -0.13140562
eigenvalues EBANDS = -28260.57277853
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.47170288 eV
energy without entropy = 135.60310851 energy(sigma->0) = 135.51550476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1868: real time 0.1868
SETDIJ: cpu time 0.0498: real time 0.0498
EDDAV: cpu time 94.6104: real time 94.6655
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5355: real time 0.5439
MIXING: cpu time 0.0413: real time 0.0413
--------------------------------------------
LOOP: cpu time 95.4279: real time 95.4914
eigenvalue-minimisations : 9264
total energy-change (2. order) :-0.1886737E+01 (-0.5505201E-01)
number of electron 1526.0004974 magnetization
augmentation part 280.1546892 magnetization
Broyden mixing:
rms(total) = 0.16212E+02 rms(broyden)= 0.16212E+02
rms(prec ) = 0.16435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
2.0460 2.0460 2.0553 2.0553 1.4300 1.4300 1.0841 1.0841 0.9894 0.9894
0.1741 0.4879 0.4879 0.5548 0.5548 0.4804 0.4804 0.4454 0.4454 0.3704
0.3280 0.3280 0.3521 0.3521 0.2522 0.2522 0.2566 0.2566 0.2265 0.2265
0.2137 0.1496 0.1838 0.1838 0.1723 0.1723 0.0922 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682482.47623787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.33696846
PAW double counting = 321474.60952181 -319812.29330243
entropy T*S EENTRO = -0.11782744
eigenvalues EBANDS = -28249.99484047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.58496583 eV
energy without entropy = 133.70279328 energy(sigma->0) = 133.62424165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1513: real time 0.1514
SETDIJ: cpu time 0.0502: real time 0.0502
EDDAV: cpu time 93.8437: real time 93.8992
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4891: real time 0.5003
MIXING: cpu time 0.0440: real time 0.0440
--------------------------------------------
LOOP: cpu time 94.5822: real time 94.6489
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.3248800E+00 (-0.3885709E+00)
number of electron 1526.0005002 magnetization
augmentation part 279.9131020 magnetization
Broyden mixing:
rms(total) = 0.17005E+02 rms(broyden)= 0.17005E+02
rms(prec ) = 0.17196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
2.0606 2.0606 2.0763 2.0763 1.6007 1.6007 1.0852 1.0852 0.9988 0.9988
0.1741 0.4879 0.4879 0.5833 0.5833 0.4846 0.4846 0.4447 0.4447 0.3787
0.3282 0.3282 0.3551 0.3551 0.3017 0.3017 0.2263 0.2263 0.2372 0.2372
0.2265 0.2143 0.1496 0.1836 0.1836 0.1743 0.1743 0.0922 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682698.65481447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.00193837
PAW double counting = 319344.08961872 -317684.24831089
entropy T*S EENTRO = -0.05789921
eigenvalues EBANDS = -28031.74137047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.90984583 eV
energy without entropy = 133.96774504 energy(sigma->0) = 133.92914556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1591: real time 0.1592
SETDIJ: cpu time 0.0550: real time 0.0549
EDDAV: cpu time 96.6249: real time 96.7141
DOS: cpu time 0.0080: real time 0.0080
CHARGE: cpu time 0.5504: real time 0.5575
MIXING: cpu time 0.0516: real time 0.0515
--------------------------------------------
LOOP: cpu time 97.4495: real time 97.5458
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.1110541E+01 (-0.1560159E+00)
number of electron 1526.0005003 magnetization
augmentation part 279.8419065 magnetization
Broyden mixing:
rms(total) = 0.17974E+02 rms(broyden)= 0.17974E+02
rms(prec ) = 0.18168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.0699 2.0699 2.0495 2.0495 1.6580 1.6580 1.0785 1.0785 1.0634 0.8760
0.8760 0.1741 0.4880 0.4880 0.5074 0.5074 0.4951 0.4951 0.4426 0.4426
0.4008 0.3285 0.3285 0.3636 0.3210 0.3210 0.2813 0.2404 0.2404 0.2271
0.2271 0.2277 0.2140 0.1496 0.1838 0.1838 0.1729 0.1729 0.0922 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682775.56906579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.39107098
PAW double counting = 317134.09131870 -315475.75110680
entropy T*S EENTRO = -0.23531048
eigenvalues EBANDS = -27954.64828560
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.79930478 eV
energy without entropy = 133.03461526 energy(sigma->0) = 132.87774160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.3367: real time 0.3366
SETDIJ: cpu time 0.0606: real time 0.0606
EDDAV: cpu time 100.4899: real time 100.5443
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.5043: real time 0.5155
MIXING: cpu time 0.0437: real time 0.0437
--------------------------------------------
LOOP: cpu time 101.4401: real time 101.5056
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.1667943E+01 (-0.7288380E-01)
number of electron 1526.0005003 magnetization
augmentation part 279.8219799 magnetization
Broyden mixing:
rms(total) = 0.19195E+02 rms(broyden)= 0.19195E+02
rms(prec ) = 0.19416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
2.0702 2.0702 2.0447 2.0447 1.5256 1.5256 1.5630 1.0778 1.0778 0.8740
0.8740 0.1741 0.5827 0.5827 0.4879 0.4879 0.4813 0.4813 0.4428 0.4428
0.4163 0.3696 0.3278 0.3278 0.3383 0.3383 0.2754 0.2754 0.2463 0.2463
0.2269 0.2269 0.1496 0.2121 0.2121 0.1837 0.1837 0.1732 0.1732 0.0922
0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682832.62991314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.49458208
PAW double counting = 315740.08761330 -314085.08927711
entropy T*S EENTRO = -0.26397804
eigenvalues EBANDS = -27895.98834888
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.13136198 eV
energy without entropy = 131.39534002 energy(sigma->0) = 131.21935466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1569: real time 0.1568
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 99.5643: real time 99.6180
DOS: cpu time 0.0214: real time 0.0214
CHARGE: cpu time 0.6407: real time 0.6431
MIXING: cpu time 0.0491: real time 0.0491
--------------------------------------------
LOOP: cpu time 100.4810: real time 100.5370
eigenvalue-minimisations : 9272
total energy-change (2. order) :-0.1665184E+01 (-0.3346559E-01)
number of electron 1526.0005013 magnetization
augmentation part 279.8289421 magnetization
Broyden mixing:
rms(total) = 0.19949E+02 rms(broyden)= 0.19949E+02
rms(prec ) = 0.20188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
2.0707 2.0707 2.0651 2.0651 1.8202 1.4388 1.4388 1.0775 1.0775 0.9346
0.9346 0.6307 0.6307 0.1741 0.4879 0.4879 0.4827 0.4827 0.4451 0.4451
0.3280 0.3280 0.3539 0.3539 0.3994 0.3785 0.2964 0.2964 0.2727 0.2349
0.2349 0.2273 0.2273 0.2207 0.2143 0.1496 0.1838 0.1838 0.1729 0.1729
0.0922 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682858.86488258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.65738875
PAW double counting = 314646.89478645 -312993.15024659
entropy T*S EENTRO = -0.26944470
eigenvalues EBANDS = -27870.32210676
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.46617834 eV
energy without entropy = 129.73562304 energy(sigma->0) = 129.55599324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 97.0743: real time 97.1332
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5289: real time 0.5406
MIXING: cpu time 0.0508: real time 0.0507
--------------------------------------------
LOOP: cpu time 97.9234: real time 97.9939
eigenvalue-minimisations : 9008
total energy-change (2. order) :-0.6870673E+00 (-0.1334751E-01)
number of electron 1526.0005014 magnetization
augmentation part 279.8517919 magnetization
Broyden mixing:
rms(total) = 0.20237E+02 rms(broyden)= 0.20237E+02
rms(prec ) = 0.20478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.0710 2.0710 2.2901 2.2901 1.8343 1.6205 1.6205 1.0779 1.0779 1.1092
1.1092 0.7054 0.7054 0.1741 0.4879 0.4879 0.4873 0.4873 0.4446 0.4446
0.4720 0.4720 0.3283 0.3283 0.3343 0.3343 0.3635 0.3391 0.2769 0.2769
0.2423 0.2423 0.2271 0.2271 0.2137 0.2137 0.1496 0.1837 0.1837 0.1731
0.1731 0.0922 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682851.94022311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.71575570
PAW double counting = 313833.77316465 -312179.82431188
entropy T*S EENTRO = -0.28258918
eigenvalues EBANDS = -27878.18336895
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.77911102 eV
energy without entropy = 129.06170020 energy(sigma->0) = 128.87330741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.3189: real time 0.3188
SETDIJ: cpu time 0.0551: real time 0.0551
EDDAV: cpu time 97.6064: real time 97.6597
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5253: real time 0.5326
MIXING: cpu time 0.0493: real time 0.0493
--------------------------------------------
LOOP: cpu time 98.5589: real time 98.6194
eigenvalue-minimisations : 9160
total energy-change (2. order) :-0.3202073E+01 (-0.8824503E-01)
number of electron 1526.0005026 magnetization
augmentation part 279.9554440 magnetization
Broyden mixing:
rms(total) = 0.21554E+02 rms(broyden)= 0.21554E+02
rms(prec ) = 0.21847E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
2.5772 2.5772 2.0709 2.0709 1.7818 1.7818 1.8309 1.0781 1.0781 1.1378
1.1378 0.7137 0.7137 0.1741 0.4879 0.4879 0.4441 0.4441 0.4833 0.4833
0.5042 0.5042 0.3282 0.3282 0.3382 0.3382 0.3603 0.3603 0.2845 0.2845
0.2430 0.2430 0.2269 0.2269 0.1496 0.2137 0.2137 0.1838 0.1838 0.1991
0.1731 0.1731 0.0922 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682870.56863851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.73849781
PAW double counting = 311898.65284329 -310246.47863253
entropy T*S EENTRO = -0.22160661
eigenvalues EBANDS = -27861.06610958
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 125.57703764 eV
energy without entropy = 125.79864425 energy(sigma->0) = 125.65090651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1696: real time 0.1696
SETDIJ: cpu time 0.0579: real time 0.0579
EDDAV: cpu time 97.2717: real time 97.3438
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 0.5539: real time 0.5603
MIXING: cpu time 0.0526: real time 0.0526
--------------------------------------------
LOOP: cpu time 98.1129: real time 98.1913
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.2226284E+01 (-0.2286896E-01)
number of electron 1526.0005035 magnetization
augmentation part 280.0380117 magnetization
Broyden mixing:
rms(total) = 0.22356E+02 rms(broyden)= 0.22356E+02
rms(prec ) = 0.22663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
2.1403 2.1403 2.0666 2.0666 1.2574 1.2574 1.1949 1.1949 1.0588 1.0588
0.7504 0.7504 0.5646 0.5646 0.1125 0.5188 0.5188 0.4645 0.4645 0.4916
0.4916 0.2079 0.2079 0.3318 0.3318 0.0985 0.0985 0.1090 0.3206 0.3206
0.2510 0.2510 0.1630 0.1880 0.1880 0.2770 0.2276 0.2276 0.2451 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -682854.19920656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.87088994
PAW double counting = 310418.55444348 -308766.32792636
entropy T*S EENTRO = -0.25086222
eigenvalues EBANDS = -27879.81726854
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.35075352 eV
energy without entropy = 123.60161574 energy(sigma->0) = 123.43437426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1550: real time 0.1550
SETDIJ: cpu time 0.0672: real time 0.0672
EDDAV: cpu time 95.3232: real time 95.3828
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5441: real time 0.5544
MIXING: cpu time 0.0467: real time 0.0467
--------------------------------------------
LOOP: cpu time 96.1407: real time 96.2105
eigenvalue-minimisations : 8856
total energy-change (2. order) :-0.6659868E+02 (-0.2375163E+02)
number of electron 1526.0004624 magnetization
augmentation part 278.0773230 magnetization
Broyden mixing:
rms(total) = 0.20176E+02 rms(broyden)= 0.20174E+02
rms(prec ) = 0.21099E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.1154 2.1154 2.0166 2.0166 1.2306 1.2306 1.1856 1.1856 1.1433 1.1433
0.7583 0.7583 0.5607 0.5607 0.1323 0.5262 0.5262 0.4728 0.4728 0.4960
0.4960 0.3266 0.3266 0.0426 0.2041 0.2041 0.0917 0.0917 0.1079 0.3203
0.3203 0.2550 0.2550 0.2577 0.2577 0.2201 0.2201 0.1883 0.1883 0.1825
0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683907.63620519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.85712099
PAW double counting = 281126.59301521 -279399.27769302
entropy T*S EENTRO = -0.07185849
eigenvalues EBANDS = -26986.23299453
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 56.75206874 eV
energy without entropy = 56.82392724 energy(sigma->0) = 56.77602157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1499: real time 0.1498
SETDIJ: cpu time 0.0497: real time 0.0497
EDDAV: cpu time 98.1146: real time 98.1613
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5356: real time 0.5453
MIXING: cpu time 0.0469: real time 0.0469
--------------------------------------------
LOOP: cpu time 98.9003: real time 98.9566
eigenvalue-minimisations : 9336
total energy-change (2. order) :-0.2966564E+01 (-0.2603856E+01)
number of electron 1526.0004618 magnetization
augmentation part 278.3702652 magnetization
Broyden mixing:
rms(total) = 0.20399E+02 rms(broyden)= 0.20399E+02
rms(prec ) = 0.21328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
1.9329 1.9329 1.9836 1.6689 1.6689 1.2472 1.2472 1.1830 1.1830 1.0690
0.7489 0.7489 0.5721 0.5721 0.1251 0.1251 0.5099 0.5099 0.4668 0.4668
0.4952 0.4952 0.0298 0.3359 0.3359 0.0926 0.0926 0.2077 0.2077 0.1279
0.3194 0.3053 0.2679 0.2679 0.2448 0.2448 0.1829 0.1829 0.2264 0.2264
0.1901 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683867.87107165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.43278844
PAW double counting = 280876.93954565 -279149.51404587
entropy T*S EENTRO = -0.06225820
eigenvalues EBANDS = -27028.66013706
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.78550507 eV
energy without entropy = 53.84776328 energy(sigma->0) = 53.80625781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1635: real time 0.1634
SETDIJ: cpu time 0.0572: real time 0.0571
EDDAV: cpu time 101.2918: real time 101.3417
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5302: real time 0.5375
MIXING: cpu time 0.0484: real time 0.0484
--------------------------------------------
LOOP: cpu time 102.0946: real time 102.1518
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.2060656E+01 (-0.1104093E+00)
number of electron 1526.0004614 magnetization
augmentation part 278.4318254 magnetization
Broyden mixing:
rms(total) = 0.20230E+02 rms(broyden)= 0.20230E+02
rms(prec ) = 0.21144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
1.9570 1.9570 1.9824 1.6965 1.6965 1.2533 1.2533 1.2557 1.2557 0.8659
0.7548 0.7548 0.5972 0.5972 0.1217 0.1217 0.5248 0.5248 0.4657 0.4657
0.4941 0.4941 0.3511 0.3511 0.1953 0.1953 0.0645 0.0824 0.0954 0.1929
0.1929 0.3389 0.2901 0.2730 0.2730 0.2439 0.2439 0.1769 0.1948 0.1948
0.2258 0.2258 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683879.14310551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7235.79142109
PAW double counting = 281661.39646867 -279935.71771020
entropy T*S EENTRO = -0.04771866
eigenvalues EBANDS = -27012.95387858
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.84616058 eV
energy without entropy = 55.89387924 energy(sigma->0) = 55.86206680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1476: real time 0.1475
SETDIJ: cpu time 0.0478: real time 0.0478
EDDAV: cpu time 92.9277: real time 92.9986
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5272: real time 0.5367
MIXING: cpu time 0.0496: real time 0.0496
--------------------------------------------
LOOP: cpu time 93.7035: real time 93.7838
eigenvalue-minimisations : 8592
total energy-change (2. order) : 0.5956381E+01 (-0.8598192E-01)
number of electron 1526.0004637 magnetization
augmentation part 278.2097784 magnetization
Broyden mixing:
rms(total) = 0.19605E+02 rms(broyden)= 0.19605E+02
rms(prec ) = 0.20565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
1.9608 1.9608 1.9825 1.8238 1.8238 1.2471 1.2471 1.1644 1.1644 0.4223
0.9311 0.7503 0.7503 0.6264 0.6264 0.5046 0.5046 0.4958 0.4958 0.4458
0.4458 0.0065 0.2976 0.2976 0.3314 0.3314 0.0728 0.0728 0.3501 0.2319
0.2319 0.1051 0.2842 0.2615 0.2615 0.2489 0.2489 0.2132 0.2132 0.1602
0.1999 0.1999 0.1905 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683915.70983914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7235.05176706
PAW double counting = 283878.16121664 -282155.74169426
entropy T*S EENTRO = -0.06059102
eigenvalues EBANDS = -26966.41900166
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.80254139 eV
energy without entropy = 61.86313242 energy(sigma->0) = 61.82273840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1720: real time 0.1719
SETDIJ: cpu time 0.0576: real time 0.0576
EDDAV: cpu time 96.9154: real time 96.9677
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.6255: real time 0.6345
MIXING: cpu time 0.0513: real time 0.0512
--------------------------------------------
LOOP: cpu time 97.8251: real time 97.8864
eigenvalue-minimisations : 9104
total energy-change (2. order) : 0.4406051E+01 (-0.4590344E-01)
number of electron 1526.0004624 magnetization
augmentation part 278.2993107 magnetization
Broyden mixing:
rms(total) = 0.19360E+02 rms(broyden)= 0.19360E+02
rms(prec ) = 0.20252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
2.6031 2.2119 2.0371 1.8178 1.8178 1.3790 1.2145 1.2145 0.8990 0.8990
0.8757 0.7309 0.7309 0.4833 0.4833 0.5229 0.5229 0.5118 0.4639 0.3851
0.3851 0.1984 0.1984 0.0802 0.1142 0.1142 0.1030 0.3057 0.3057 0.1460
0.2852 0.2852 0.1874 0.1874 0.2343 0.2343 0.2604 0.2384 0.2116 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683874.87213039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7234.59773741
PAW double counting = 285208.96136172 -283488.45986139
entropy T*S EENTRO = -0.02390558
eigenvalues EBANDS = -27000.51529309
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.20859246 eV
energy without entropy = 66.23249804 energy(sigma->0) = 66.21656099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1417: real time 0.1417
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 90.8011: real time 90.8540
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5233: real time 0.5305
MIXING: cpu time 0.0446: real time 0.0446
--------------------------------------------
LOOP: cpu time 91.5674: real time 91.6275
eigenvalue-minimisations : 8304
total energy-change (2. order) : 0.6610871E+02 (-0.2640810E+02)
number of electron 1526.0004778 magnetization
augmentation part 279.0569844 magnetization
Broyden mixing:
rms(total) = 0.99725E+01 rms(broyden)= 0.99694E+01
rms(prec ) = 0.10455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
2.6183 1.8360 1.8360 2.2138 1.9616 1.9616 1.1651 1.1651 0.8348 0.8348
0.8512 0.8512 0.6780 0.6780 0.4827 0.4827 0.5483 0.4786 0.4240 0.4240
0.3978 0.3978 0.1951 0.1951 0.1070 0.1070 0.0830 0.0977 0.2983 0.2983
0.1463 0.2841 0.2841 0.1917 0.1917 0.2174 0.2174 0.2607 0.2377 0.2154
0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683815.60591943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.98804859
PAW double counting = 357020.50720520 -355380.18733429
entropy T*S EENTRO = -0.02787740
eigenvalues EBANDS = -26892.87750152
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.31730491 eV
energy without entropy = 132.34518232 energy(sigma->0) = 132.32659738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1467: real time 0.1467
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 97.6945: real time 97.7555
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5505: real time 0.5608
MIXING: cpu time 0.0499: real time 0.0499
--------------------------------------------
LOOP: cpu time 98.4982: real time 98.5693
eigenvalue-minimisations : 9136
total energy-change (2. order) : 0.9045766E+01 (-0.3842725E+01)
number of electron 1526.0004868 magnetization
augmentation part 280.0165354 magnetization
Broyden mixing:
rms(total) = 0.87413E+01 rms(broyden)= 0.87408E+01
rms(prec ) = 0.89226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
2.6344 2.2018 1.9975 1.9975 1.8147 1.8147 1.1824 1.1824 0.7758 0.7758
0.8763 0.8763 0.7326 0.7326 0.6034 0.4808 0.4808 0.4689 0.4689 0.4431
0.3856 0.3856 0.2006 0.2006 0.1094 0.1094 0.0797 0.0968 0.3233 0.3233
0.1432 0.1432 0.2708 0.2708 0.2080 0.2080 0.2738 0.2675 0.2518 0.2385
0.2098 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683500.96746698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.10363596
PAW double counting = 355408.55444492 -353766.51538242
entropy T*S EENTRO = 0.01980330
eigenvalues EBANDS = -27199.35264739
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.36307115 eV
energy without entropy = 141.34326785 energy(sigma->0) = 141.35647005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1556: real time 0.1555
SETDIJ: cpu time 0.0558: real time 0.0558
EDDAV: cpu time 99.9256: real time 99.9865
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7584: real time 0.7672
MIXING: cpu time 0.0630: real time 0.0630
--------------------------------------------
LOOP: cpu time 100.9630: real time 101.0327
eigenvalue-minimisations : 9352
total energy-change (2. order) : 0.2063417E+01 (-0.7888619E+00)
number of electron 1526.0004880 magnetization
augmentation part 280.1406374 magnetization
Broyden mixing:
rms(total) = 0.81952E+01 rms(broyden)= 0.81951E+01
rms(prec ) = 0.83926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
2.6857 2.2145 1.9949 1.9949 1.8202 1.8202 1.1967 1.1967 0.8854 0.8854
0.7207 0.7207 0.7876 0.7876 0.6332 0.4702 0.4702 0.4785 0.4785 0.3999
0.3999 0.4304 0.2658 0.2658 0.0683 0.0683 0.0787 0.1278 0.1278 0.3284
0.3284 0.2875 0.2875 0.1486 0.1887 0.1887 0.2713 0.2713 0.2505 0.2444
0.2049 0.2230 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683455.24106503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.45689758
PAW double counting = 354453.50539101 -352807.37275753
entropy T*S EENTRO = 0.05421294
eigenvalues EBANDS = -27247.49687445
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.42648830 eV
energy without entropy = 143.37227536 energy(sigma->0) = 143.40841732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1529: real time 0.1528
SETDIJ: cpu time 0.0711: real time 0.0710
EDDAV: cpu time 96.8486: real time 96.9125
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5242: real time 0.5337
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 97.6525: real time 97.7259
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.1725713E+01 (-0.1549478E+00)
number of electron 1526.0004842 magnetization
augmentation part 280.1019746 magnetization
Broyden mixing:
rms(total) = 0.79732E+01 rms(broyden)= 0.79731E+01
rms(prec ) = 0.81096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.6999 2.2173 1.9981 1.9981 1.8248 1.8248 1.1959 1.1959 0.7685 0.7685
0.8848 0.8848 0.8339 0.8339 0.6264 0.5496 0.5496 0.4824 0.4824 0.4240
0.4240 0.4539 0.3660 0.3660 0.1880 0.1880 0.1041 0.1041 0.0785 0.1002
0.3110 0.3110 0.1515 0.1515 0.2361 0.2361 0.2748 0.2748 0.2457 0.2457
0.2291 0.2108 0.2108 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683423.55915503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.61600315
PAW double counting = 354121.20863665 -352473.17869187
entropy T*S EENTRO = -0.06763019
eigenvalues EBANDS = -27279.38764514
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.15220135 eV
energy without entropy = 145.21983153 energy(sigma->0) = 145.17474474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1508: real time 0.1508
SETDIJ: cpu time 0.3230: real time 0.3229
EDDAV: cpu time 95.9037: real time 95.9535
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 96.3819: real time 96.4316
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.8378209E+00 (-0.3692006E+00)
number of electron 1526.0004842 magnetization
augmentation part 280.1019746 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 490400.04867323
-Hartree energ DENC = -683427.16779351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.67354240
PAW double counting = 353144.92383402 -351494.92116781
entropy T*S EENTRO = 0.09886345
eigenvalues EBANDS = -27277.13794012
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.99002220 eV
energy without entropy = 145.89115875 energy(sigma->0) = 145.95706772
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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6 -74.4897 7 -75.6000 8 -74.0860 9 -74.4817 10 -74.0790
11 -74.0720 12 -74.1433 13 -74.2292 14 -74.9310 15 -74.5964
16 -74.7402 17 -74.4342 18 -74.5396 19 -74.8527 20 -74.0697
21 -74.5146 22 -74.1920 23 -74.0957 24 -74.1668 25 -73.7914
26 -74.9604 27 -74.7331 28 -74.7949 29 -74.5219 30 -74.8082
31 -77.2530 32 -74.1094 33 -74.4910 34 -74.1021 35 -74.3755
36 -74.1730 37 -73.3259 38 -73.5628 39 -74.7471 40 -74.7174
41 -74.5142 42 -74.3158 43 -76.5432 44 -74.1620 45 -74.4463
46 -76.0344 47 -74.4863 48 -74.1214 49 -73.5798 50 -75.2187
51 -74.6940 52 -74.6908 53 -74.4760 54 -74.0027 55 -73.4771
56 -74.0916 57 -74.4804 58 -74.2373 59 -74.0134 60 -74.0878
61 -73.2458 62 -74.9968 63 -74.7400 64 -74.7563 65 -74.4667
66 -74.4869 67 -73.6328 68 -74.0979 69 -74.4477 70 -74.1645
71 -74.2345 72 -74.1361 73 -73.7825 74 -74.8806 75 -74.5970
76 -74.6802 77 -74.4118 78 -74.3153 79 -74.9220 80 -74.1860
81 -74.4461 82 -75.1999 83 -73.9509 84 -74.1505 85 -74.0412
86 -74.2037 87 -74.5616 88 -74.7123 89 -74.3553 90 -74.2783
91-103.5896 92 -74.1575 93 -74.4367 94 -76.7009 95-102.9213
96 -74.1232 97 -73.6386 98 -75.2603 99 -74.6903 100 -74.7145
101 -74.4662 102 -74.4726 103 -73.9956 104 -74.1683 105 -74.4530
106 -74.0555 107 -73.9555 108 -74.1394 109-100.3619
E-fermi : 7.4119 XC(G=0): -9.7828 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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281 -27.5922 2.00000
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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 0.5442: real time 0.5542
FORLOC: cpu time 0.1569: real time 0.1568
FORNL : cpu time 11.6090: real time 11.6091
STRESS: cpu time 33.2459: real time 33.2434
FORCOR: cpu time 0.3169: real time 0.3168
FORHAR: cpu time 0.1949: real time 0.1949
MIXING: cpu time 0.0497: real time 0.0497
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.428E+02 0.102E+03 0.419E+03 0.540E-12 -.242E-12 0.173E-10 -.182E+02 0.178E+02 -.194E+02 0.571E+02 -.116E+03 -.388E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77766 0.78838 5.77562 -0.301568 0.240480 0.482108
1.61620 1.74488 23.37805 11.662597 20.378602 14.971835
0.77766 0.78838 15.17238 0.046714 -0.076256 0.490877
2.34377 2.35449 13.60627 0.107026 0.012895 0.326065
0.77766 0.78838 12.04016 0.093109 -0.076313 0.555532
2.34377 2.35449 16.73849 -0.098910 -0.100190 -0.210149
1.10499 0.54055 22.24274 10.164713 -15.919217 -29.103905
2.34377 2.35449 7.34182 -0.462303 0.227866 -0.898968
0.77766 0.78838 8.90795 0.080481 -0.084077 -0.383584
2.34377 2.35449 19.87071 -25.433338 2.805662 -2.299823
0.77766 0.78838 18.30460 1.017139 -1.015812 -0.901142
2.34377 2.35449 10.47406 -0.018762 -0.042495 0.050928
0.77766 3.92060 5.77562 -0.258225 -0.161938 0.265528
3.57599 5.92078 24.40304 -3.364689 -19.933009 4.280218
0.77766 3.92060 15.17238 0.091223 -0.017401 0.246240
2.34377 5.48671 13.60627 0.074952 0.001179 0.284034
0.77766 3.92060 12.04016 0.054801 -0.014982 0.553710
2.34377 5.48671 16.73849 -0.004896 0.012016 -0.358038
0.10595 2.71863 21.27491 43.522757 35.272550 33.001178
2.34377 5.48671 7.34182 -0.446915 -0.425207 -0.668275
0.77766 3.92060 8.90795 0.076887 -0.032808 -0.522608
2.34377 5.48671 19.87071 -0.598936 0.680048 -0.754065
0.77766 3.92060 18.30460 2.029454 -0.241356 -1.117584
2.34377 5.48671 10.47406 0.011416 -0.020250 0.121222
0.77766 7.05282 5.77562 -0.329333 -0.188736 0.334258
3.27511 7.70084 23.83881 -19.922934 17.826304 -10.786351
0.77766 7.05282 15.17238 -0.140671 -0.059885 0.283644
2.34377 8.61893 13.60627 0.079978 -0.055930 0.215195
0.77766 7.05282 12.04016 0.134808 -0.056123 0.579975
2.34377 8.61893 16.73849 0.033822 0.008506 -0.353401
8.73631 6.79555 19.96993 29.475084 230.006374 29.740485
2.34377 8.61893 7.34182 -0.471020 0.084632 -0.246057
0.77766 7.05282 8.90795 0.093762 0.032469 -0.344160
2.34377 8.61893 19.87071 -0.057700 -0.056197 -0.314432
0.77766 7.05282 18.30460 5.798895 1.251320 -6.588008
2.34377 8.61893 10.47406 -0.006435 -0.016971 0.047945
3.90988 0.78838 5.77562 -0.025889 0.330396 0.556455
5.03364 2.30690 22.80327 0.296626 -0.744555 0.200741
3.90988 0.78838 15.17238 0.068737 0.128611 0.231330
5.47599 2.35449 13.60627 -0.052254 -0.099288 0.239165
3.90988 0.78838 12.04016 0.083529 -0.127294 0.601997
5.47599 2.35449 16.73849 -0.931743 -1.120329 -1.647433
4.15257 2.15063 19.99335 -197.193302 -38.482179 30.815608
5.47599 2.35449 7.34182 0.435351 0.250163 -0.711049
3.90988 0.78838 8.90795 0.051698 -0.094287 -0.252415
5.47599 2.35449 19.87071 221.352211 28.845173 -20.089567
3.90988 0.78838 18.30460 -1.352931 -6.192208 -7.521035
5.47599 2.35449 10.47406 -0.006425 -0.090260 0.103570
3.90988 3.92060 5.77562 -0.018567 -0.215073 0.476462
5.61462 5.43026 22.19294 -8.387624 -1.732800 35.153433
3.90988 3.92060 15.17238 -0.180621 -0.133269 0.181223
5.47599 5.48671 13.60627 -0.034442 0.033961 0.188710
3.90988 3.92060 12.04016 0.036244 0.013582 0.580466
5.47599 5.48671 16.73849 -2.910373 2.790041 -3.567753
4.51023 4.35530 21.20541 -24.038580 -16.721429 -1.059299
5.47599 5.48671 7.34182 0.400616 -0.409175 -0.454194
3.90988 3.92060 8.90795 0.062773 -0.031106 -0.364741
5.47599 5.48671 19.87071 -7.929835 9.088078 -11.232676
3.90988 3.92060 18.30460 -3.334308 2.485243 -4.299301
5.47599 5.48671 10.47406 -0.034565 0.026160 0.033212
3.90988 7.05282 5.77562 -0.028574 -0.224429 0.614414
4.99599 7.38209 24.40952 22.671265 2.674900 5.440863
3.90988 7.05282 15.17238 0.168442 -0.227202 0.208649
5.47599 8.61893 13.60627 0.011387 -0.049613 0.277565
3.90988 7.05282 12.04016 0.013162 -0.000018 0.645703
5.47599 8.61893 16.73849 -0.058422 0.033358 -0.401499
7.08015 3.92026 21.38598 3.837233 -4.114472 3.540539
5.47599 8.61893 7.34182 0.431626 0.090019 0.019900
3.90988 7.05282 8.90795 0.027478 0.029419 -0.139111
5.47599 8.61893 19.87071 -0.602634 0.510226 -0.778114
3.90988 7.05282 18.30460 -0.652075 0.637843 -0.126825
5.47599 8.61893 10.47406 -0.003243 -0.035135 0.120407
7.04210 0.78838 5.77562 0.426426 0.279170 0.229120
8.35076 2.72058 27.75890 -1.826076 0.998970 3.597252
7.04210 0.78838 15.17238 0.046553 -0.060687 0.233778
8.60821 2.35449 13.60627 -0.022170 0.038474 0.114642
7.04210 0.78838 12.04016 -0.012426 -0.071459 0.612103
8.60821 2.35449 16.73849 0.815826 -0.799853 -1.173620
8.28333 1.46168 21.26562 -34.278507 -45.753816 34.793607
8.60821 2.35449 7.34182 0.154789 0.211958 -1.542493
7.04210 0.78838 8.90795 -0.018155 -0.104496 -0.461567
8.60821 2.35449 19.87071 -10.811862 12.030919 -65.783958
7.04210 0.78838 18.30460 0.332645 -2.100611 -1.162248
8.60821 2.35449 10.47406 0.147760 -0.082865 0.059770
7.04210 3.92060 5.77562 0.394407 -0.189079 0.096483
8.53565 5.82715 22.79566 1.012580 -0.470004 -0.141514
7.04210 3.92060 15.17238 0.080254 -0.114361 -0.145445
8.60821 5.48671 13.60627 0.124232 0.060167 0.249014
7.04210 3.92060 12.04016 -0.002972 -0.017629 0.671890
8.60821 5.48671 16.73849 1.408906 0.990224 -1.794887
6.68628 4.33205 18.68486 -2482.612205 2871.367958 2650.782970
8.60821 5.48671 7.34182 0.130539 -0.398790 -1.304032
7.04210 3.92060 8.90795 -0.015853 -0.030325 -0.598907
8.60821 5.48671 19.87071 -18.877998 -253.153031 -18.764740
7.04210 3.92060 18.30460 2489.693762 -2878.727225 -2659.994934
8.60821 5.48671 10.47406 0.132728 -0.004984 0.108223
7.04210 7.05282 5.77562 0.489094 -0.209549 0.198946
9.21319 9.28081 23.31672 -15.372391 -9.933750 10.018701
7.04210 7.05282 15.17238 0.125668 0.174459 0.084804
8.60821 8.61893 13.60627 -0.024276 -0.116422 0.351587
7.04210 7.05282 12.04016 -0.039662 -0.019148 0.585383
8.60821 8.61893 16.73849 0.149767 0.092245 -0.217428
6.63600 6.46863 21.24065 20.730900 28.864495 -6.509527
8.60821 8.61893 7.34182 0.153997 0.104694 -0.885961
7.04210 7.05282 8.90795 -0.004172 0.005259 -0.380665
8.60821 8.61893 19.87071 -1.542094 24.627933 -1.772065
7.04210 7.05282 18.30460 -3.005439 3.491605 -4.863011
8.60821 8.61893 10.47406 0.092924 -0.017352 0.034601
0.12436 1.44129 25.19335 -3.082448 1.668104 6.108298
-----------------------------------------------------------------------------------
total drift: -3.878449 3.519265 11.992957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 145.9900222001 eV
energy without entropy= 145.8911587484 energy(sigma->0) = 145.95706772
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2020: real time 0.2019
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7618.7805: real time 7623.2240
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.145 5.871 3.363 11.379
2 2.159 5.983 4.613 12.754
3 2.176 6.007 3.505 11.687
4 2.176 6.003 3.520 11.699
5 2.173 5.995 3.341 11.509
6 2.175 6.001 3.503 11.679
7 2.203 6.098 4.905 13.206
8 2.171 5.978 3.273 11.422
9 2.172 5.993 3.468 11.633
10 2.179 6.006 3.934 12.119
11 2.171 5.984 3.399 11.554
12 2.169 5.990 3.229 11.388
13 2.150 5.877 3.684 11.711
14 2.204 5.893 4.050 12.147
15 2.175 6.004 3.465 11.644
16 2.177 6.003 3.546 11.726
17 2.173 5.995 3.326 11.495
18 2.174 5.998 3.524 11.696
19 2.239 6.140 4.771 13.150
20 2.171 5.976 3.265 11.411
21 2.171 5.993 3.484 11.649
22 2.145 5.904 3.459 11.508
23 2.172 5.987 3.468 11.627
24 2.170 5.990 3.251 11.411
25 2.142 5.867 3.173 11.181
26 2.151 5.940 4.349 12.440
27 2.175 6.004 3.499 11.678
28 2.178 6.002 3.581 11.760
29 2.174 5.997 3.366 11.536
30 2.175 6.002 3.620 11.797
31 2.365 6.462 5.562 14.390
32 2.171 5.975 3.303 11.448
33 2.172 5.993 3.470 11.636
34 2.137 5.906 3.420 11.463
35 2.183 6.005 3.640 11.828
36 2.170 5.991 3.257 11.417
37 2.135 5.859 2.726 10.720
38 2.081 5.809 1.766 9.655
39 2.175 6.003 3.504 11.682
40 2.176 6.003 3.550 11.729
41 2.174 5.997 3.371 11.542
42 2.175 5.995 3.534 11.704
43 2.342 6.429 5.433 14.204
44 2.172 5.978 3.335 11.485
45 2.173 5.994 3.460 11.628
46 2.335 6.335 4.888 13.559
47 2.185 6.007 3.712 11.904
48 2.170 5.989 3.230 11.388
49 2.139 5.865 3.019 11.023
50 2.241 6.109 5.012 13.362
51 2.177 6.003 3.519 11.699
52 2.176 6.001 3.545 11.722
53 2.174 5.997 3.356 11.526
54 2.181 5.989 3.517 11.686
55 2.208 6.033 4.093 12.334
56 2.171 5.976 3.292 11.438
57 2.173 5.994 3.465 11.632
58 2.224 6.069 4.018 12.311
59 2.177 6.008 3.511 11.696
60 2.169 5.989 3.220 11.379
61 2.133 5.856 2.606 10.594
62 2.201 5.906 4.168 12.276
63 2.174 6.003 3.510 11.687
64 2.177 6.003 3.554 11.734
65 2.173 5.997 3.350 11.520
66 2.173 5.996 3.485 11.653
67 2.182 5.986 3.584 11.751
68 2.171 5.974 3.304 11.449
69 2.174 5.994 3.464 11.632
70 2.144 5.903 3.431 11.479
71 2.171 5.977 3.308 11.457
72 2.169 5.990 3.239 11.398
73 2.142 5.866 3.184 11.192
74 2.156 5.765 3.946 11.867
75 2.175 6.003 3.464 11.643
76 2.176 6.002 3.526 11.704
77 2.173 5.995 3.317 11.484
78 2.173 5.986 3.453 11.613
79 2.244 6.147 4.810 13.200
80 2.173 5.981 3.309 11.463
81 2.172 5.994 3.455 11.621
82 2.270 6.230 4.892 13.392
83 2.169 5.982 3.376 11.527
84 2.169 5.989 3.237 11.395
85 2.147 5.872 3.492 11.511
86 2.092 5.817 2.705 10.615
87 2.178 6.001 3.491 11.670
88 2.176 6.003 3.544 11.723
89 2.172 5.993 3.286 11.451
90 2.176 5.996 3.543 11.715
91 2.361 5.708 7.312 15.381
92 2.172 5.979 3.300 11.451
93 2.171 5.992 3.434 11.597
94 2.354 6.362 5.025 13.742
95 2.335 5.668 7.171 15.174
96 2.170 5.989 3.227 11.385
97 2.139 5.862 3.011 11.013
98 2.150 5.948 4.563 12.660
99 2.177 6.003 3.518 11.698
100 2.176 6.003 3.535 11.714
101 2.173 5.997 3.350 11.521
102 2.174 6.001 3.500 11.675
103 2.219 6.077 4.347 12.644
104 2.172 5.979 3.315 11.466
105 2.173 5.994 3.453 11.620
106 2.177 6.002 3.949 12.127
107 2.179 6.008 3.536 11.723
108 2.169 5.990 3.235 11.394
109 1.126 1.068 9.931 12.126
--------------------------------------------------
tot 236.83 648.08 405.40 1290.32
total amount of memory used by VASP MPI-rank0 436004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22851. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7796.837
User time (sec): 6620.283
System time (sec): 1176.554
Elapsed time (sec): 7820.443
Maximum memory used (kb): 907632.
Average memory used (kb): 0.
Minor page faults: 916239
Major page faults: 0
Voluntary context switches: 100408