vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 22:04:31
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.263 0.252 0.806- 7 2.51 55 2.74 43 2.76 26 2.76 19 2.95
3 0.083 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.250 0.250 0.473- 5 2.71 17 2.71 41 2.71 53 2.71 15 2.71 3 2.71 51 2.71 39 2.71
5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 84 2.71 36 2.71 12 2.71
6 0.250 0.250 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 23 2.71 47 2.71 59 2.71
7 0.058 0.110 0.774- 26 2.11 2 2.51 98 2.52 74 2.64 82 3.05
8 0.250 0.250 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 13 2.71 1 2.71 49 2.71 37 2.71
9 0.083 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.250 0.250 0.690- 11 2.71 23 2.71 47 2.71 59 2.71 55 2.79 43 2.86 19 2.90
11 0.083 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71
12 0.250 0.250 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 17 2.71 5 2.71 53 2.71 41 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.230 0.599 0.796- 31 2.34 19 2.53 55 2.75 22 3.07 86 3.08
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.250 0.584 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 27 2.71 63 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71
18 0.250 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 23 2.71 59 2.71 35 2.71 71 2.71
19 0.077 0.434 0.748- 86 2.44 14 2.53 94 2.65 22 2.72 82 2.83 10 2.90 31 2.95 74 2.95
2 2.95
20 0.250 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 25 2.71 61 2.71
21 0.083 0.417 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.250 0.584 0.690- 55 2.67 23 2.71 59 2.71 35 2.71 71 2.71 31 2.72 19 2.72 14 3.07
23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.250 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 29 2.71 65 2.71
25 0.083 0.750 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.201 0.965 0.805- 7 2.11 98 2.74 2 2.76 31 2.80 43 2.81
27 0.083 0.750 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 27 2.71 63 2.71
29 0.083 0.750 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 0.250 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.093 0.747 0.749- 14 2.34 22 2.72 34 2.75 98 2.76 26 2.80 94 2.82 106 2.86 86 2.93
19 2.95
32 0.250 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 25 2.71 61 2.71
33 0.083 0.750 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 11 2.71 47 2.71 35 2.71 71 2.71 31 2.75 43 2.75
35 0.083 0.750 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.250 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 29 2.71 65 2.71
37 0.416 0.084 0.201- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.616 0.262 0.799- 91 2.42 79 2.44 74 2.49 55 2.89 43 2.93 50 2.97 62 3.09
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.583 0.250 0.473- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71 12 2.71
42 0.583 0.250 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.419 0.074 0.749- 62 2.34 70 2.73 34 2.75 2 2.76 26 2.81 46 2.83 10 2.86 38 2.93
79 2.95
44 0.583 0.250 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.583 0.250 0.690- 79 2.65 59 2.71 47 2.71 83 2.71 95 2.71 43 2.83 55 2.83 91 2.85
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.583 0.250 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.827 0.340 0.871- 109 1.58 74 1.85 86 2.97 38 2.97
51 0.416 0.417 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 48 2.71 24 2.71 12 2.71
54 0.583 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 71 2.71 95 2.71 107 2.71
55 0.412 0.427 0.747- 22 2.67 58 2.72 2 2.74 14 2.75 10 2.79 46 2.83 38 2.89 91 2.93
56 0.583 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.417 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.583 0.584 0.690- 91 2.55 59 2.71 71 2.71 95 2.71 107 2.71 103 2.72 55 2.72
59 0.416 0.417 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.583 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71
61 0.416 0.750 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.568 0.937 0.796- 43 2.34 79 2.53 103 2.74 70 3.06 38 3.09
63 0.416 0.750 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.750 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71
67 0.387 0.777 0.938-
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.750 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 103 2.67 47 2.71 71 2.71 83 2.71 107 2.71 79 2.72 43 2.73 62 3.06
71 0.416 0.750 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.750 0.084 0.201- 68 2.71 104 2.71 44 2.71 80 2.71
74 0.876 0.290 0.811- 50 1.85 109 2.21 38 2.49 86 2.49 7 2.64 91 2.69 79 2.95 19 2.95
75 0.750 0.084 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71
76 0.916 0.250 0.473- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 64 2.71 100 2.71 40 2.71 76 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.250 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 0.732 0.090 0.748- 38 2.44 62 2.53 46 2.65 70 2.72 82 2.83 106 2.90 74 2.95 43 2.95
98 2.96
80 0.916 0.250 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.309- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71
82 0.916 0.250 0.690- 11 2.71 23 2.71 83 2.71 95 2.71 19 2.83 79 2.83 7 3.05 91 3.12
83 0.750 0.084 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71
84 0.916 0.250 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 56 2.71 92 2.71 44 2.71 80 2.71
86 0.905 0.551 0.799- 91 2.42 19 2.44 74 2.49 103 2.89 31 2.93 50 2.97 14 3.08
87 0.750 0.417 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 2.71
88 0.916 0.584 0.473- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.750 0.417 0.418- 52 2.71 88 2.71 40 2.71 76 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71
91 0.722 0.444 0.751- 38 2.42 86 2.42 58 2.55 74 2.69 94 2.85 46 2.85 103 2.92 55 2.93
82 3.12
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.750 0.417 0.309- 60 2.71 96 2.71 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71 80 2.71
94 0.916 0.584 0.690- 19 2.65 23 2.71 35 2.71 95 2.71 107 2.71 31 2.82 103 2.83 91 2.85
95 0.750 0.417 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.750 0.750 0.201- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.916 0.904 0.806- 7 2.52 26 2.74 103 2.75 31 2.76 79 2.96
99 0.750 0.750 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 64 2.71 52 2.71 100 2.71 88 2.71
100 0.916 0.917 0.473- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.750 0.750 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 72 2.71 96 2.71 108 2.71
102 0.916 0.917 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 35 2.71 83 2.71 107 2.71
103 0.739 0.755 0.747- 70 2.67 58 2.72 62 2.74 98 2.75 106 2.79 94 2.83 86 2.89 91 2.92
104 0.916 0.917 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.750 0.750 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 68 2.71 56 2.71 104 2.71 92 2.71
106 0.916 0.917 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 103 2.79 31 2.86 79 2.90
107 0.750 0.750 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 66 2.71 54 2.71 102 2.71 90 2.71
108 0.916 0.917 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.944 0.223 0.882- 50 1.58 74 2.21
-----------------------------------------------------------------------------
| |
| 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)
0.082950550 0.083711000 0.200673890
0.262838940 0.252125220 0.805540140
0.082950550 0.083711000 0.527026140
0.249617220 0.250377670 0.472634720
0.082950550 0.083711000 0.418243310
0.249617220 0.250377670 0.581417550
0.058239400 0.109625830 0.773862000
0.249617220 0.250377670 0.255068430
0.082950550 0.083711000 0.309460480
0.249617220 0.250377670 0.690200380
0.082950550 0.083711000 0.635808970
0.249617220 0.250377670 0.363851890
0.082950550 0.417044340 0.200673890
0.230053130 0.598611780 0.796498630
0.082950550 0.417044340 0.527026140
0.249617220 0.583711000 0.472634720
0.082950550 0.417044340 0.418243310
0.249617220 0.583711000 0.581417550
0.076667010 0.434081140 0.748090570
0.249617220 0.583711000 0.255068430
0.082950550 0.417044340 0.309460480
0.249617220 0.583711000 0.690200380
0.082950550 0.417044340 0.635808970
0.249617220 0.583711000 0.363851890
0.082950550 0.750377670 0.200673890
0.200554310 0.965438040 0.805259010
0.082950550 0.750377670 0.527026140
0.249617220 0.917044340 0.472634720
0.082950550 0.750377670 0.418243310
0.249617220 0.917044340 0.581417550
0.092890920 0.747098180 0.748984390
0.249617220 0.917044340 0.255068430
0.082950550 0.750377670 0.309460480
0.249617220 0.917044340 0.690200380
0.082950550 0.750377670 0.635808970
0.249617220 0.917044340 0.363851890
0.416283890 0.083711000 0.200673890
0.615781150 0.261895630 0.799160390
0.416283890 0.083711000 0.527026140
0.582950550 0.250377670 0.472634720
0.416283890 0.083711000 0.418243310
0.582950550 0.250377670 0.581417550
0.419039810 0.074101500 0.749104650
0.582950550 0.250377670 0.255068430
0.416283890 0.083711000 0.309460480
0.582950550 0.250377670 0.690200380
0.416283890 0.083711000 0.635808970
0.582950550 0.250377670 0.363851890
0.416283890 0.417044340 0.200673890
0.827369270 0.340046640 0.871482830
0.416283890 0.417044340 0.527026140
0.582950550 0.583711000 0.472634720
0.416283890 0.417044340 0.418243310
0.582950550 0.583711000 0.581417550
0.411726970 0.427425590 0.746946050
0.582950550 0.583711000 0.255068430
0.416283890 0.417044340 0.309460480
0.582950550 0.583711000 0.690200380
0.416283890 0.417044340 0.635808970
0.582950550 0.583711000 0.363851890
0.416283890 0.750377670 0.200673890
0.567916250 0.936571450 0.796268550
0.416283890 0.750377670 0.527026140
0.582950550 0.917044340 0.472634720
0.416283890 0.750377670 0.418243310
0.582950550 0.917044340 0.581417550
0.387426260 0.776550060 0.938083810
0.582950550 0.917044340 0.255068430
0.416283890 0.750377670 0.309460480
0.582950550 0.917044340 0.690200380
0.416283890 0.750377670 0.635808970
0.582950550 0.917044340 0.363851890
0.749617220 0.083711000 0.200673890
0.876496180 0.289705920 0.811469680
0.749617220 0.083711000 0.527026140
0.916283890 0.250377670 0.472634720
0.749617220 0.083711000 0.418243310
0.916283890 0.250377670 0.581417550
0.732418160 0.089936720 0.748090790
0.916283890 0.250377670 0.255068430
0.749617220 0.083711000 0.309460480
0.916283890 0.250377670 0.690200380
0.749617220 0.083711000 0.635808970
0.916283890 0.250377670 0.363851890
0.749617220 0.417044340 0.200673890
0.905414440 0.550783770 0.799117560
0.749617220 0.417044340 0.527026140
0.916283890 0.583711000 0.472634720
0.749617220 0.417044340 0.418243310
0.916283890 0.583711000 0.581417550
0.722473970 0.444389270 0.751125590
0.916283890 0.583711000 0.255068430
0.749617220 0.417044340 0.309460480
0.916283890 0.583711000 0.690200380
0.749617220 0.417044340 0.635808970
0.916283890 0.583711000 0.363851890
0.749617220 0.750377670 0.200673890
0.915985870 0.903793460 0.805741040
0.749617220 0.750377670 0.527026140
0.916283890 0.917044340 0.472634720
0.749617220 0.750377670 0.418243310
0.916283890 0.917044340 0.581417550
0.739219690 0.754918860 0.746936220
0.916283890 0.917044340 0.255068430
0.749617220 0.750377670 0.309460480
0.916283890 0.917044340 0.690200380
0.749617220 0.750377670 0.635808970
0.916283890 0.917044340 0.363851890
0.943541250 0.222714890 0.881756980
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)
0.08295055 0.08371100 0.20067389
0.26283894 0.25212522 0.80554014
0.08295055 0.08371100 0.52702614
0.24961722 0.25037767 0.47263472
0.08295055 0.08371100 0.41824331
0.24961722 0.25037767 0.58141755
0.05823940 0.10962583 0.77386200
0.24961722 0.25037767 0.25506843
0.08295055 0.08371100 0.30946048
0.24961722 0.25037767 0.69020038
0.08295055 0.08371100 0.63580897
0.24961722 0.25037767 0.36385189
0.08295055 0.41704434 0.20067389
0.23005313 0.59861178 0.79649863
0.08295055 0.41704434 0.52702614
0.24961722 0.58371100 0.47263472
0.08295055 0.41704434 0.41824331
0.24961722 0.58371100 0.58141755
0.07666701 0.43408114 0.74809057
0.24961722 0.58371100 0.25506843
0.08295055 0.41704434 0.30946048
0.24961722 0.58371100 0.69020038
0.08295055 0.41704434 0.63580897
0.24961722 0.58371100 0.36385189
0.08295055 0.75037767 0.20067389
0.20055431 0.96543804 0.80525901
0.08295055 0.75037767 0.52702614
0.24961722 0.91704434 0.47263472
0.08295055 0.75037767 0.41824331
0.24961722 0.91704434 0.58141755
0.09289092 0.74709818 0.74898439
0.24961722 0.91704434 0.25506843
0.08295055 0.75037767 0.30946048
0.24961722 0.91704434 0.69020038
0.08295055 0.75037767 0.63580897
0.24961722 0.91704434 0.36385189
0.41628389 0.08371100 0.20067389
0.61578115 0.26189563 0.79916039
0.41628389 0.08371100 0.52702614
0.58295055 0.25037767 0.47263472
0.41628389 0.08371100 0.41824331
0.58295055 0.25037767 0.58141755
0.41903981 0.07410150 0.74910465
0.58295055 0.25037767 0.25506843
0.41628389 0.08371100 0.30946048
0.58295055 0.25037767 0.69020038
0.41628389 0.08371100 0.63580897
0.58295055 0.25037767 0.36385189
0.41628389 0.41704434 0.20067389
0.82736927 0.34004664 0.87148283
0.41628389 0.41704434 0.52702614
0.58295055 0.58371100 0.47263472
0.41628389 0.41704434 0.41824331
0.58295055 0.58371100 0.58141755
0.41172697 0.42742559 0.74694605
0.58295055 0.58371100 0.25506843
0.41628389 0.41704434 0.30946048
0.58295055 0.58371100 0.69020038
0.41628389 0.41704434 0.63580897
0.58295055 0.58371100 0.36385189
0.41628389 0.75037767 0.20067389
0.56791625 0.93657145 0.79626855
0.41628389 0.75037767 0.52702614
0.58295055 0.91704434 0.47263472
0.41628389 0.75037767 0.41824331
0.58295055 0.91704434 0.58141755
0.38742626 0.77655006 0.93808381
0.58295055 0.91704434 0.25506843
0.41628389 0.75037767 0.30946048
0.58295055 0.91704434 0.69020038
0.41628389 0.75037767 0.63580897
0.58295055 0.91704434 0.36385189
0.74961722 0.08371100 0.20067389
0.87649618 0.28970592 0.81146968
0.74961722 0.08371100 0.52702614
0.91628389 0.25037767 0.47263472
0.74961722 0.08371100 0.41824331
0.91628389 0.25037767 0.58141755
0.73241816 0.08993672 0.74809079
0.91628389 0.25037767 0.25506843
0.74961722 0.08371100 0.30946048
0.91628389 0.25037767 0.69020038
0.74961722 0.08371100 0.63580897
0.91628389 0.25037767 0.36385189
0.74961722 0.41704434 0.20067389
0.90541444 0.55078377 0.79911756
0.74961722 0.41704434 0.52702614
0.91628389 0.58371100 0.47263472
0.74961722 0.41704434 0.41824331
0.91628389 0.58371100 0.58141755
0.72247397 0.44438927 0.75112559
0.91628389 0.58371100 0.25506843
0.74961722 0.41704434 0.30946048
0.91628389 0.58371100 0.69020038
0.74961722 0.41704434 0.63580897
0.91628389 0.58371100 0.36385189
0.74961722 0.75037767 0.20067389
0.91598587 0.90379346 0.80574104
0.74961722 0.75037767 0.52702614
0.91628389 0.91704434 0.47263472
0.74961722 0.75037767 0.41824331
0.91628389 0.91704434 0.58141755
0.73921969 0.75491886 0.74693622
0.91628389 0.91704434 0.25506843
0.74961722 0.75037767 0.30946048
0.91628389 0.91704434 0.69020038
0.74961722 0.75037767 0.63580897
0.91628389 0.91704434 0.36385189
0.94354125 0.22271489 0.88175698
position of ions in cartesian coordinates (Angst):
0.77945812 0.78660381 5.77806352
2.46980815 2.36913497 23.19415891
0.77945812 0.78660381 15.17482176
2.34556815 2.35271384 13.60871328
0.77945812 0.78660381 12.04260510
2.34556815 2.35271384 16.74092994
0.54725584 1.03011665 22.28204072
2.34556815 2.35271384 7.34426183
0.77945812 0.78660381 8.91038844
2.34556815 2.35271384 19.87314660
0.77945812 0.78660381 18.30703842
2.34556815 2.35271384 10.47649662
0.77945812 3.91882387 5.77806352
2.16173104 5.62495137 22.93382400
0.77945812 3.91882387 15.17482176
2.34556815 5.48493381 13.60871328
0.77945812 3.91882387 12.04260510
2.34556815 5.48493381 16.74092994
0.72041383 4.07891288 21.53999621
2.34556815 5.48493381 7.34426183
0.77945812 3.91882387 8.91038844
2.34556815 5.48493381 19.87314660
0.77945812 3.91882387 18.30703842
2.34556815 5.48493381 10.47649662
0.77945812 7.05104384 5.77806352
1.88454066 9.07189301 23.18606425
0.77945812 7.05104384 15.17482176
2.34556815 8.61715387 13.60871328
0.77945812 7.05104384 12.04260510
2.34556815 8.61715387 16.74092994
0.87286439 7.02022758 21.56573224
2.34556815 8.61715387 7.34426183
0.77945812 7.05104384 8.91038844
2.34556815 8.61715387 19.87314660
0.77945812 7.05104384 18.30703842
2.34556815 8.61715387 10.47649662
3.91167818 0.78660381 5.77806352
5.78628610 2.46094419 23.01046486
3.91167818 0.78660381 15.17482176
5.47778812 2.35271384 13.60871328
3.91167818 0.78660381 12.04260510
5.47778812 2.35271384 16.74092994
3.93757462 0.69630660 21.56919492
5.47778812 2.35271384 7.34426183
3.91167818 0.78660381 8.91038844
5.47778812 2.35271384 19.87314660
3.91167818 0.78660381 18.30703842
5.47778812 2.35271384 10.47649662
3.91167818 3.91882387 5.77806352
7.77450772 3.19530266 25.09286657
3.91167818 3.91882387 15.17482176
5.47778812 5.48493381 13.60871328
3.91167818 3.91882387 12.04260510
5.47778812 5.48493381 16.74092994
3.86885835 4.01637294 21.50704170
5.47778812 5.48493381 7.34426183
3.91167818 3.91882387 8.91038844
5.47778812 5.48493381 19.87314660
3.91167818 3.91882387 18.30703842
5.47778812 5.48493381 10.47649662
3.91167818 7.05104384 5.77806352
5.33651591 8.80064348 22.92719924
3.91167818 7.05104384 15.17482176
5.47778812 8.61715387 13.60871328
3.91167818 7.05104384 12.04260510
5.47778812 8.61715387 16.74092994
3.64051284 7.29697689 27.01052857
5.47778812 8.61715387 7.34426183
3.91167818 7.05104384 8.91038844
5.47778812 8.61715387 19.87314660
3.91167818 7.05104384 18.30703842
5.47778812 8.61715387 10.47649662
7.04389815 0.78660381 5.77806352
8.23613659 2.72226803 23.36488994
7.04389815 0.78660381 15.17482176
8.61000818 2.35271384 13.60871328
7.04389815 0.78660381 12.04260510
8.61000818 2.35271384 16.74092994
6.88228443 0.84510478 21.54000254
8.61000818 2.35271384 7.34426183
7.04389815 0.78660381 8.91038844
8.61000818 2.35271384 19.87314660
7.04389815 0.78660381 18.30703842
8.61000818 2.35271384 10.47649662
7.04389815 3.91882387 5.77806352
8.50787165 5.17552782 23.00923164
7.04389815 3.91882387 15.17482176
8.61000818 5.48493381 13.60871328
7.04389815 3.91882387 12.04260510
8.61000818 5.48493381 16.74092994
6.78884225 4.17577488 21.62738445
8.61000818 5.48493381 7.34426183
7.04389815 3.91882387 8.91038844
8.61000818 5.48493381 19.87314660
7.04389815 3.91882387 18.30703842
8.61000818 5.48493381 10.47649662
7.04389815 7.05104384 5.77806352
8.60720779 8.49263985 23.19994349
7.04389815 7.05104384 15.17482176
8.61000818 8.61715387 13.60871328
7.04389815 7.05104384 12.04260510
8.61000818 8.61715387 16.74092994
6.94619609 7.09371586 21.50675866
8.61000818 8.61715387 7.34426183
7.04389815 7.05104384 8.91038844
8.61000818 8.61715387 19.87314660
7.04389815 7.05104384 18.30703842
8.61000818 8.61715387 10.47649662
8.86613632 2.09277610 25.38869325
--------------------------------------------------------------------------------------------------------
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 436019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22866. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0000: real time 0.0000
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 1207
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 0.0238: real time 0.0238
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2050: real time 0.2049
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 156.8746: real time 156.9789
DOS: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 157.1689: real time 157.2732
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.1311558E+05 (-0.7038579E+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 = 437818.08013234
-Hartree energ DENC = -633056.32704044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.42200911
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00760629
eigenvalues EBANDS = -12441.13261525
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13115.57558315 eV
energy without entropy = 13115.58318943 energy(sigma->0) = 13115.57811858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 135.0395: real time 135.0977
DOS: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 135.0456: real time 135.1038
eigenvalue-minimisations : 7888
total energy-change (2. order) :-0.1361439E+05 (-0.1312981E+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 = 437818.08013234
-Hartree energ DENC = -633056.32704044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.42200911
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00075848
eigenvalues EBANDS = -26055.53177265
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.81520949 eV
energy without entropy = -498.81596797 energy(sigma->0) = -498.81546231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 157.7489: real time 157.7992
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 157.7535: real time 157.8038
eigenvalue-minimisations : 10024
total energy-change (2. order) :-0.6757752E+03 (-0.6447569E+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 = 437818.08013234
-Hartree energ DENC = -633056.32704044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.42200911
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.09013578
eigenvalues EBANDS = -26731.21603728
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.59036838 eV
energy without entropy = -1174.50023260 energy(sigma->0) = -1174.56032312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 143.0843: real time 143.1370
DOS: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 143.0895: real time 143.1421
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.2945447E+02 (-0.2833776E+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 = 437818.08013234
-Hartree energ DENC = -633056.32704044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.42200911
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.14087602
eigenvalues EBANDS = -26760.61976811
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1204.04483945 eV
energy without entropy = -1203.90396342 energy(sigma->0) = -1203.99788077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 150.7709: real time 150.8480
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.7269: real time 0.7413
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 151.5076: real time 151.5991
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.1630520E+01 (-0.1600656E+01)
number of electron 1526.0004308 magnetization
augmentation part 255.5012100 magnetization
Broyden mixing:
rms(total) = 0.15861E+02 rms(broyden)= 0.15851E+02
rms(prec ) = 0.16388E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -633056.32704044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.42200911
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.13579747
eigenvalues EBANDS = -26762.25536684
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.67535963 eV
energy without entropy = -1205.53956216 energy(sigma->0) = -1205.63009381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1668: real time 0.1670
SETDIJ: cpu time 0.0638: real time 0.0638
EDDAV: cpu time 163.6597: real time 163.7904
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7385: real time 0.7472
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 164.6456: real time 164.7852
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.9088075E+03 (-0.4569362E+03)
number of electron 1526.0006503 magnetization
augmentation part 267.3971690 magnetization
Broyden mixing:
rms(total) = 0.20804E+02 rms(broyden)= 0.20798E+02
rms(prec ) = 0.37737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3415
0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -636586.28968011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.53775684
PAW double counting = 176895.61000867 -175188.77126825
entropy T*S EENTRO = 0.01388259
eigenvalues EBANDS = -23806.13565587
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2114.48281325 eV
energy without entropy = -2114.49669584 energy(sigma->0) = -2114.48744078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2230: real time 0.2230
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 157.5629: real time 157.6432
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7614: real time 0.7705
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 158.6450: real time 158.7345
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.6546182E+03 (-0.9849926E+03)
number of electron 1526.0007938 magnetization
augmentation part 276.0544434 magnetization
Broyden mixing:
rms(total) = 0.15319E+02 rms(broyden)= 0.15314E+02
rms(prec ) = 0.26278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5522
1.0015 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -630750.32699710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.85840754
PAW double counting = 179099.25152312 -177405.37293713
entropy T*S EENTRO = -0.03284697
eigenvalues EBANDS = -28971.79395294
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1459.86466060 eV
energy without entropy = -1459.83181362 energy(sigma->0) = -1459.85371161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0819: real time 0.0820
EDDAV: cpu time 163.1537: real time 163.2109
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6957: real time 0.7030
MIXING: cpu time 0.0102: real time 0.0103
--------------------------------------------
LOOP: cpu time 164.1642: real time 164.2288
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.2864853E+03 (-0.5336029E+03)
number of electron 1526.0008151 magnetization
augmentation part 283.2348926 magnetization
Broyden mixing:
rms(total) = 0.17167E+02 rms(broyden)= 0.17156E+02
rms(prec ) = 0.39225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
1.3171 0.2476 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -630900.25711873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.04456088
PAW double counting = 189861.60109047 -188198.33559816
entropy T*S EENTRO = -0.06872289
eigenvalues EBANDS = -29070.88635566
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1746.35000120 eV
energy without entropy = -1746.28127831 energy(sigma->0) = -1746.32709357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1811: real time 0.1811
SETDIJ: cpu time 0.0593: real time 0.0593
EDDAV: cpu time 159.9941: real time 160.0684
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7048: real time 0.7147
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 160.9581: real time 161.0423
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.1737352E+02 (-0.7948921E+03)
number of electron 1526.0006569 magnetization
augmentation part 280.1888051 magnetization
Broyden mixing:
rms(total) = 0.18660E+02 rms(broyden)= 0.18655E+02
rms(prec ) = 0.38852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.0643 0.3871 0.0908 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631568.94070245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.32167167
PAW double counting = 193564.09214057 -191902.10791711
entropy T*S EENTRO = 0.00109765
eigenvalues EBANDS = -28418.64195713
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1763.72352391 eV
energy without entropy = -1763.72462156 energy(sigma->0) = -1763.72388979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2334: real time 0.2333
SETDIJ: cpu time 0.0848: real time 0.0848
EDDAV: cpu time 163.9491: real time 164.0221
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7229: real time 0.7313
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 165.0075: real time 165.0888
eigenvalue-minimisations : 10656
total energy-change (2. order) : 0.5984845E+03 (-0.1840047E+03)
number of electron 1526.0004926 magnetization
augmentation part 267.9783369 magnetization
Broyden mixing:
rms(total) = 0.68370E+01 rms(broyden)= 0.68159E+01
rms(prec ) = 0.10541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.0925 0.4695 0.4695 0.0947 0.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631919.84787196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.04911485
PAW double counting = 214193.25227978 -212536.10923274
entropy T*S EENTRO = 0.04283435
eigenvalues EBANDS = -27470.17830124
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1165.23903409 eV
energy without entropy = -1165.28186843 energy(sigma->0) = -1165.25331220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4018: real time 0.4018
SETDIJ: cpu time 0.1101: real time 0.1101
EDDAV: cpu time 149.4152: real time 149.4749
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6396: real time 0.6490
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 150.5813: real time 150.6502
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.1892778E+02 (-0.7478262E+02)
number of electron 1526.0005062 magnetization
augmentation part 268.6172643 magnetization
Broyden mixing:
rms(total) = 0.60732E+01 rms(broyden)= 0.60674E+01
rms(prec ) = 0.76733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5688
1.9340 0.4952 0.4952 0.3406 0.0949 0.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631396.57439342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7150.03735203
PAW double counting = 211832.87541547 -210216.76081218
entropy T*S EENTRO = -0.03376379
eigenvalues EBANDS = -27920.40719404
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146.31125304 eV
energy without entropy = -1146.27748925 energy(sigma->0) = -1146.29999844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1724: real time 0.1724
SETDIJ: cpu time 0.0783: real time 0.0783
EDDAV: cpu time 146.3319: real time 146.3883
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.6817: real time 0.6897
MIXING: cpu time 0.1232: real time 0.1231
--------------------------------------------
LOOP: cpu time 147.3910: real time 147.4554
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.2991836E+02 (-0.1855810E+02)
number of electron 1526.0004690 magnetization
augmentation part 268.6589773 magnetization
Broyden mixing:
rms(total) = 0.55321E+01 rms(broyden)= 0.55296E+01
rms(prec ) = 0.61402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5111
1.8430 0.5288 0.5288 0.3341 0.0949 0.0528 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631510.44478237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7145.66176526
PAW double counting = 208441.16110577 -206836.15384166
entropy T*S EENTRO = -0.10849990
eigenvalues EBANDS = -27761.06078044
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1116.39289046 eV
energy without entropy = -1116.28439056 energy(sigma->0) = -1116.35672382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.3143: real time 0.3142
SETDIJ: cpu time 0.0511: real time 0.0511
EDDAV: cpu time 144.4287: real time 144.4928
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6947: real time 0.7038
MIXING: cpu time 0.0132: real time 0.0132
--------------------------------------------
LOOP: cpu time 145.5059: real time 145.5791
eigenvalue-minimisations : 9488
total energy-change (2. order) : 0.1056988E+02 (-0.3957394E+01)
number of electron 1526.0004687 magnetization
augmentation part 269.1126489 magnetization
Broyden mixing:
rms(total) = 0.47073E+01 rms(broyden)= 0.47057E+01
rms(prec ) = 0.48157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4570
1.8065 0.5312 0.5312 0.3342 0.0528 0.0948 0.1528 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631644.88046532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7142.60149157
PAW double counting = 205683.37702965 -204086.08997921
entropy T*S EENTRO = -0.01970751
eigenvalues EBANDS = -27605.36351981
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.82300773 eV
energy without entropy = -1105.80330023 energy(sigma->0) = -1105.81643856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1679: real time 0.1679
SETDIJ: cpu time 0.0541: real time 0.0541
EDDAV: cpu time 150.5074: real time 150.5999
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.8059: real time 0.8150
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 151.5576: real time 151.6591
eigenvalue-minimisations : 9832
total energy-change (2. order) :-0.1608730E+01 (-0.1658258E+01)
number of electron 1526.0004678 magnetization
augmentation part 269.1889780 magnetization
Broyden mixing:
rms(total) = 0.48047E+01 rms(broyden)= 0.48040E+01
rms(prec ) = 0.50878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4098
1.7963 0.5339 0.5339 0.3298 0.0948 0.1426 0.1426 0.0528 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631624.75055776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7142.19739962
PAW double counting = 204594.84422012 -202999.12803331
entropy T*S EENTRO = 0.07956948
eigenvalues EBANDS = -27625.22647894
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1107.43173791 eV
energy without entropy = -1107.51130739 energy(sigma->0) = -1107.45826107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1653: real time 0.1653
SETDIJ: cpu time 0.0663: real time 0.0663
EDDAV: cpu time 149.3945: real time 149.4497
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6565: real time 0.6638
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 150.3055: real time 150.3679
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.8170398E+00 (-0.2920013E-01)
number of electron 1526.0004681 magnetization
augmentation part 269.2030654 magnetization
Broyden mixing:
rms(total) = 0.46911E+01 rms(broyden)= 0.46911E+01
rms(prec ) = 0.49389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4037
1.7863 0.5146 0.5146 0.3324 0.2279 0.2279 0.1830 0.0528 0.0948 0.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631634.11397375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7141.98367263
PAW double counting = 204368.24600504 -202773.03479082
entropy T*S EENTRO = 0.02592500
eigenvalues EBANDS = -27614.27367908
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1106.61469811 eV
energy without entropy = -1106.64062310 energy(sigma->0) = -1106.62333977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1931: real time 0.1931
SETDIJ: cpu time 0.0667: real time 0.0667
EDDAV: cpu time 148.0688: real time 148.1466
DOS: cpu time 0.0478: real time 0.0478
CHARGE: cpu time 0.7985: real time 0.8005
MIXING: cpu time 0.0197: real time 0.0198
--------------------------------------------
LOOP: cpu time 149.1953: real time 149.2751
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.8347370E+00 (-0.2597806E-01)
number of electron 1526.0004693 magnetization
augmentation part 269.3558467 magnetization
Broyden mixing:
rms(total) = 0.43707E+01 rms(broyden)= 0.43707E+01
rms(prec ) = 0.45332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3958
1.7824 0.5106 0.5106 0.3142 0.3142 0.3313 0.0528 0.1679 0.1679 0.0949
0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631635.92813795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7141.11545696
PAW double counting = 203528.03541263 -201935.26081690
entropy T*S EENTRO = -0.14018685
eigenvalues EBANDS = -27608.15383191
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.77996114 eV
energy without entropy = -1105.63977429 energy(sigma->0) = -1105.73323219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2003: real time 0.2003
SETDIJ: cpu time 0.0894: real time 0.0893
EDDAV: cpu time 148.4816: real time 148.5468
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7289: real time 0.7471
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 149.5229: real time 149.6062
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.1605369E+00 (-0.6290919E-02)
number of electron 1526.0004684 magnetization
augmentation part 269.4058887 magnetization
Broyden mixing:
rms(total) = 0.43406E+01 rms(broyden)= 0.43406E+01
rms(prec ) = 0.45285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
1.5607 1.5607 1.4127 0.5431 0.5431 0.3325 0.3255 0.3255 0.1905 0.0528
0.0949 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631640.88198694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7140.74239558
PAW double counting = 203102.86415148 -201511.23555397
entropy T*S EENTRO = -0.07891179
eigenvalues EBANDS = -27601.58166154
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.61942429 eV
energy without entropy = -1105.54051250 energy(sigma->0) = -1105.59312036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2122: real time 0.2122
SETDIJ: cpu time 0.0865: real time 0.0864
EDDAV: cpu time 140.8579: real time 140.9202
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7182: real time 0.7273
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 141.8976: real time 141.9689
eigenvalue-minimisations : 8544
total energy-change (2. order) :-0.4473407E+01 (-0.3545901E+01)
number of electron 1526.0004822 magnetization
augmentation part 271.3688634 magnetization
Broyden mixing:
rms(total) = 0.24613E+01 rms(broyden)= 0.24602E+01
rms(prec ) = 0.30300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
1.9437 1.9437 1.0626 0.6134 0.6134 0.4000 0.3934 0.3934 0.2565 0.0528
0.1906 0.0949 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -631887.34669997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7126.41557857
PAW double counting = 188875.07761482 -187328.26178123
entropy T*S EENTRO = -0.08488783
eigenvalues EBANDS = -27300.44479816
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.09283092 eV
energy without entropy = -1110.00794309 energy(sigma->0) = -1110.06453498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2204: real time 0.2205
SETDIJ: cpu time 0.0847: real time 0.0846
EDDAV: cpu time 151.7456: real time 151.8171
DOS: cpu time 0.0075: real time 0.0075
CHARGE: cpu time 0.7065: real time 0.7244
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 152.7887: real time 152.8780
eigenvalue-minimisations : 9360
total energy-change (2. order) :-0.4761753E+01 (-0.6104709E+00)
number of electron 1526.0004850 magnetization
augmentation part 272.1341905 magnetization
Broyden mixing:
rms(total) = 0.24721E+01 rms(broyden)= 0.24719E+01
rms(prec ) = 0.31288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
2.1635 2.1635 0.7454 0.7454 0.6327 0.6028 0.6028 0.3358 0.3358 0.3130
0.0528 0.1904 0.0949 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632070.01194249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.38708120
PAW double counting = 183193.89753074 -181669.20612257
entropy T*S EENTRO = -0.10533479
eigenvalues EBANDS = -27094.36793896
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1114.85458398 eV
energy without entropy = -1114.74924918 energy(sigma->0) = -1114.81947238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2485: real time 0.2484
SETDIJ: cpu time 0.0979: real time 0.0979
EDDAV: cpu time 159.2782: real time 159.3381
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7866: real time 0.7970
MIXING: cpu time 0.0208: real time 0.0208
--------------------------------------------
LOOP: cpu time 160.4378: real time 160.5081
eigenvalue-minimisations : 9504
total energy-change (2. order) :-0.2425000E+01 (-0.3305332E+00)
number of electron 1526.0004863 magnetization
augmentation part 272.2810279 magnetization
Broyden mixing:
rms(total) = 0.26141E+01 rms(broyden)= 0.26140E+01
rms(prec ) = 0.32503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.4303 2.4303 1.0943 1.0943 0.6316 0.6316 0.5670 0.3515 0.3515 0.3216
0.0528 0.2495 0.1904 0.0949 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632139.70527016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.80568111
PAW double counting = 181948.28137131 -180430.88428578
entropy T*S EENTRO = -0.08486602
eigenvalues EBANDS = -27018.24435695
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.27958360 eV
energy without entropy = -1117.19471758 energy(sigma->0) = -1117.25129493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2239: real time 0.2238
SETDIJ: cpu time 0.0955: real time 0.0955
EDDAV: cpu time 157.0311: real time 157.0889
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 1.0478: real time 1.0571
MIXING: cpu time 0.0240: real time 0.0241
--------------------------------------------
LOOP: cpu time 158.4291: real time 158.4959
eigenvalue-minimisations : 9312
total energy-change (2. order) :-0.2830859E+01 (-0.3777164E+00)
number of electron 1526.0004860 magnetization
augmentation part 272.4009183 magnetization
Broyden mixing:
rms(total) = 0.26349E+01 rms(broyden)= 0.26347E+01
rms(prec ) = 0.32102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.2556 2.2556 1.2718 1.2718 0.6250 0.6250 0.6126 0.3741 0.3741 0.3486
0.0528 0.2834 0.0949 0.1070 0.1905 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632242.61471725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7117.17424856
PAW double counting = 181219.35810638 -179710.32076269
entropy T*S EENTRO = -0.08490605
eigenvalues EBANDS = -26908.17455431
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.11044248 eV
energy without entropy = -1120.02553642 energy(sigma->0) = -1120.08214046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2396: real time 0.2396
SETDIJ: cpu time 0.0992: real time 0.0992
EDDAV: cpu time 156.2259: real time 156.3287
DOS: cpu time 0.0078: real time 0.0078
CHARGE: cpu time 0.7692: real time 0.7786
MIXING: cpu time 0.0440: real time 0.0440
--------------------------------------------
LOOP: cpu time 157.3865: real time 157.4986
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.1568871E+01 (-0.2335968E+00)
number of electron 1526.0004844 magnetization
augmentation part 272.1863675 magnetization
Broyden mixing:
rms(total) = 0.23575E+01 rms(broyden)= 0.23574E+01
rms(prec ) = 0.29546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
2.2187 1.7733 1.5496 1.5496 0.7349 0.6362 0.6362 0.4342 0.0528 0.3944
0.3317 0.3317 0.3007 0.0949 0.1070 0.1900 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632248.89314231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.72421930
PAW double counting = 183134.06878766 -181620.38286567
entropy T*S EENTRO = -0.08485496
eigenvalues EBANDS = -26906.52585839
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.54157148 eV
energy without entropy = -1118.45671652 energy(sigma->0) = -1118.51328650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2419: real time 0.2418
SETDIJ: cpu time 0.0969: real time 0.0969
EDDAV: cpu time 149.2709: real time 149.3385
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7272: real time 0.7349
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 150.3642: real time 150.4395
eigenvalue-minimisations : 9080
total energy-change (2. order) : 0.2885932E+01 (-0.1020780E+00)
number of electron 1526.0004836 magnetization
augmentation part 271.8855802 magnetization
Broyden mixing:
rms(total) = 0.21339E+01 rms(broyden)= 0.21339E+01
rms(prec ) = 0.27460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
2.5935 1.7191 1.5544 1.5544 0.6498 0.6498 0.6498 0.5142 0.5142 0.3338
0.3338 0.3115 0.0528 0.0949 0.1070 0.2537 0.1906 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632234.31977086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.77978119
PAW double counting = 185206.46210259 -183686.90149438
entropy T*S EENTRO = -0.09184960
eigenvalues EBANDS = -26926.13655138
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1115.65563955 eV
energy without entropy = -1115.56378995 energy(sigma->0) = -1115.62502301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2007: real time 0.2007
SETDIJ: cpu time 0.0850: real time 0.0850
EDDAV: cpu time 148.7804: real time 148.8490
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.9236: real time 0.9311
MIXING: cpu time 0.0226: real time 0.0226
--------------------------------------------
LOOP: cpu time 150.0196: real time 150.0957
eigenvalue-minimisations : 9192
total energy-change (2. order) : 0.1700259E+01 (-0.3146541E-01)
number of electron 1526.0004835 magnetization
augmentation part 271.8428360 magnetization
Broyden mixing:
rms(total) = 0.20786E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.26706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
2.3396 2.0419 1.5086 1.5086 0.6822 0.6822 0.7092 0.5567 0.5567 0.3673
0.3673 0.0528 0.3025 0.3025 0.0949 0.1070 0.2613 0.1901 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632235.83426483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.02737007
PAW double counting = 185283.94676179 -183764.40117075
entropy T*S EENTRO = -0.09687290
eigenvalues EBANDS = -26923.14934724
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1113.95538097 eV
energy without entropy = -1113.85850807 energy(sigma->0) = -1113.92309000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1910: real time 0.1910
SETDIJ: cpu time 0.0840: real time 0.0839
EDDAV: cpu time 145.8967: real time 145.9596
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6904: real time 0.6993
MIXING: cpu time 0.0192: real time 0.0192
--------------------------------------------
LOOP: cpu time 146.8863: real time 146.9581
eigenvalue-minimisations : 9200
total energy-change (2. order) : 0.1551084E+01 (-0.1262011E-01)
number of electron 1526.0004830 magnetization
augmentation part 271.8385703 magnetization
Broyden mixing:
rms(total) = 0.20544E+01 rms(broyden)= 0.20544E+01
rms(prec ) = 0.26391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
2.2712 2.1236 1.5015 1.5015 0.6838 0.6838 0.7077 0.5568 0.5568 0.3705
0.3705 0.0528 0.2968 0.2968 0.0949 0.2658 0.1070 0.1900 0.2073 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632233.99425756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.96675693
PAW double counting = 185083.94797415 -183564.51953019
entropy T*S EENTRO = -0.08919140
eigenvalues EBANDS = -26923.26819187
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.40429706 eV
energy without entropy = -1112.31510565 energy(sigma->0) = -1112.37456659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1638: real time 0.1638
SETDIJ: cpu time 0.0648: real time 0.0648
EDDAV: cpu time 142.2147: real time 142.2808
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6937: real time 0.7041
MIXING: cpu time 0.0205: real time 0.0205
--------------------------------------------
LOOP: cpu time 143.1627: real time 143.2392
eigenvalue-minimisations : 9184
total energy-change (2. order) :-0.2718661E+00 (-0.1506297E-02)
number of electron 1526.0004830 magnetization
augmentation part 271.8225463 magnetization
Broyden mixing:
rms(total) = 0.20537E+01 rms(broyden)= 0.20537E+01
rms(prec ) = 0.26423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
2.5010 2.1940 1.4091 1.4091 1.0458 1.0458 0.6294 0.6294 0.5614 0.5614
0.4979 0.3418 0.3418 0.0528 0.3167 0.0949 0.1070 0.1903 0.2536 0.2414
0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632236.43426401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.02931101
PAW double counting = 185170.23992869 -183650.60111621
entropy T*S EENTRO = -0.08806386
eigenvalues EBANDS = -26921.37410169
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.67616319 eV
energy without entropy = -1112.58809933 energy(sigma->0) = -1112.64680857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1912: real time 0.1912
SETDIJ: cpu time 0.1667: real time 0.1666
EDDAV: cpu time 138.4069: real time 138.4717
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6840: real time 0.6933
MIXING: cpu time 0.0214: real time 0.0214
--------------------------------------------
LOOP: cpu time 139.4754: real time 139.5493
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.1973103E+01 (-0.1025567E-01)
number of electron 1526.0004831 magnetization
augmentation part 271.8461466 magnetization
Broyden mixing:
rms(total) = 0.20256E+01 rms(broyden)= 0.20256E+01
rms(prec ) = 0.26127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
2.4999 2.3139 2.0145 2.0145 1.3266 1.3266 0.6678 0.6678 0.6216 0.6216
0.6177 0.0528 0.3555 0.3555 0.3337 0.3337 0.0949 0.1070 0.2582 0.1903
0.2276 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632232.37907749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.85748789
PAW double counting = 184889.00374533 -183370.18282422
entropy T*S EENTRO = -0.09238041
eigenvalues EBANDS = -26922.46215371
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.70305972 eV
energy without entropy = -1110.61067931 energy(sigma->0) = -1110.67226625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1580: real time 0.1579
SETDIJ: cpu time 0.0632: real time 0.0632
EDDAV: cpu time 137.8750: real time 137.9602
DOS: cpu time 0.0455: real time 0.0455
CHARGE: cpu time 0.7744: real time 0.7767
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 138.9374: real time 139.0249
eigenvalue-minimisations : 8752
total energy-change (2. order) : 0.5718659E+01 (-0.8615269E-01)
number of electron 1526.0004825 magnetization
augmentation part 271.8485236 magnetization
Broyden mixing:
rms(total) = 0.19013E+01 rms(broyden)= 0.19013E+01
rms(prec ) = 0.24490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
2.3420 2.3420 2.4138 2.4138 1.4315 1.4315 0.6730 0.6730 0.6712 0.6357
0.6357 0.0528 0.3569 0.3569 0.3342 0.3342 0.0949 0.1070 0.2572 0.1903
0.2063 0.2265 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632193.55234550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.07337422
PAW double counting = 184866.24162108 -183346.91404052
entropy T*S EENTRO = -0.09226684
eigenvalues EBANDS = -26956.29288643
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.98440110 eV
energy without entropy = -1104.89213426 energy(sigma->0) = -1104.95364548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1607: real time 0.1607
SETDIJ: cpu time 0.0661: real time 0.0661
EDDAV: cpu time 142.7633: real time 142.8752
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7258: real time 0.7341
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 143.7514: real time 143.8717
eigenvalue-minimisations : 8872
total energy-change (2. order) : 0.5918252E+01 (-0.1452106E+00)
number of electron 1526.0004732 magnetization
augmentation part 271.8043162 magnetization
Broyden mixing:
rms(total) = 0.86298E+00 rms(broyden)= 0.86037E+00
rms(prec ) = 0.89938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
2.2878 2.2878 2.3742 2.3742 1.4311 1.4311 0.6752 0.6752 0.6324 0.6324
0.6524 0.0528 0.3574 0.3574 0.3334 0.3334 0.0949 0.1070 0.2556 0.1903
0.2062 0.2269 0.2269 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632136.99127466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.55472527
PAW double counting = 185031.93119566 -183511.14088764
entropy T*S EENTRO = -0.09663678
eigenvalues EBANDS = -27008.87541381
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.06614906 eV
energy without entropy = -1098.96951228 energy(sigma->0) = -1099.03393680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2442: real time 0.2442
SETDIJ: cpu time 0.0795: real time 0.0794
EDDAV: cpu time 140.9701: real time 141.0351
DOS: cpu time 0.0074: real time 0.0074
CHARGE: cpu time 0.8309: real time 0.8403
MIXING: cpu time 0.0886: real time 0.0886
--------------------------------------------
LOOP: cpu time 142.2214: real time 142.2957
eigenvalue-minimisations : 8424
total energy-change (2. order) :-0.7592412E-01 (-0.8728951E-01)
number of electron 1526.0004768 magnetization
augmentation part 271.7918097 magnetization
Broyden mixing:
rms(total) = 0.10753E+01 rms(broyden)= 0.10753E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
2.3745 2.3745 2.2441 2.2441 1.4140 1.4140 0.6743 0.6743 0.6363 0.6363
0.6515 0.1648 0.0528 0.3574 0.3574 0.3364 0.3364 0.0949 0.1070 0.2547
0.2374 0.2374 0.1903 0.2061 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632144.19897372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.72497794
PAW double counting = 185226.06336592 -183704.77790166
entropy T*S EENTRO = -0.14856991
eigenvalues EBANDS = -27002.35711466
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.14207319 eV
energy without entropy = -1098.99350328 energy(sigma->0) = -1099.09254988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2239: real time 0.2239
SETDIJ: cpu time 0.0732: real time 0.0732
EDDAV: cpu time 153.9661: real time 154.0350
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7727: real time 0.7818
MIXING: cpu time 0.0510: real time 0.0510
--------------------------------------------
LOOP: cpu time 155.0922: real time 155.1701
eigenvalue-minimisations : 9512
total energy-change (2. order) : 0.3392917E-01 (-0.2170165E-02)
number of electron 1526.0004763 magnetization
augmentation part 271.7896595 magnetization
Broyden mixing:
rms(total) = 0.10225E+01 rms(broyden)= 0.10225E+01
rms(prec ) = 0.12392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.3742 2.3742 2.2434 2.2434 1.4140 1.4140 0.6743 0.6743 0.6362 0.6362
0.6512 0.1542 0.3574 0.3574 0.3364 0.3364 0.0528 0.0949 0.1070 0.2547
0.2374 0.2374 0.1903 0.2061 0.1657 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632143.44286202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.72833570
PAW double counting = 185229.21361915 -183707.90080327
entropy T*S EENTRO = -0.15122633
eigenvalues EBANDS = -27003.10735013
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.10814402 eV
energy without entropy = -1098.95691769 energy(sigma->0) = -1099.05773524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2130: real time 0.2130
SETDIJ: cpu time 0.0921: real time 0.0921
EDDAV: cpu time 146.0573: real time 146.1159
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7200: real time 0.7297
MIXING: cpu time 0.0385: real time 0.0384
--------------------------------------------
LOOP: cpu time 147.1278: real time 147.1960
eigenvalue-minimisations : 8784
total energy-change (2. order) :-0.1017376E-01 (-0.8705425E-03)
number of electron 1526.0004768 magnetization
augmentation part 271.7851789 magnetization
Broyden mixing:
rms(total) = 0.10606E+01 rms(broyden)= 0.10606E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
2.2211 2.2211 2.3059 2.3059 1.4083 1.4083 0.6325 0.6325 0.6710 0.6710
0.6634 0.6287 0.6287 0.0528 0.3612 0.3612 0.3317 0.3317 0.0949 0.1070
0.2858 0.2858 0.2528 0.1903 0.2064 0.2174 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632144.31978193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.76494414
PAW double counting = 185261.29672401 -183739.89655528
entropy T*S EENTRO = -0.15299852
eigenvalues EBANDS = -27002.36279308
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.11831779 eV
energy without entropy = -1098.96531926 energy(sigma->0) = -1099.06731828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2041: real time 0.2041
SETDIJ: cpu time 0.1442: real time 0.1442
EDDAV: cpu time 152.8809: real time 152.9500
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7442: real time 0.7527
MIXING: cpu time 0.0891: real time 0.0891
--------------------------------------------
LOOP: cpu time 154.0682: real time 154.1457
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.1966232E+00 (-0.7426376E-02)
number of electron 1526.0004775 magnetization
augmentation part 271.7399522 magnetization
Broyden mixing:
rms(total) = 0.92704E+00 rms(broyden)= 0.92690E+00
rms(prec ) = 0.11610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
2.2362 2.2362 2.3546 2.3546 1.3423 1.3423 0.8976 0.8976 0.6725 0.6725
0.6321 0.6321 0.5838 0.0528 0.3545 0.3545 0.3371 0.3371 0.3303 0.3303
0.0949 0.1070 0.2566 0.1903 0.2063 0.2193 0.2193 0.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632147.91367716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.04572406
PAW double counting = 185472.79445549 -183950.49051658
entropy T*S EENTRO = -0.19633495
eigenvalues EBANDS = -26999.71348835
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.92169460 eV
energy without entropy = -1098.72535965 energy(sigma->0) = -1098.85624962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2713: real time 0.2712
SETDIJ: cpu time 0.0772: real time 0.0772
EDDAV: cpu time 147.1748: real time 147.2816
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7530: real time 0.7621
MIXING: cpu time 0.0371: real time 0.0371
--------------------------------------------
LOOP: cpu time 148.3188: real time 148.4346
eigenvalue-minimisations : 8928
total energy-change (2. order) :-0.5299527E+00 (-0.1150551E+00)
number of electron 1526.0004817 magnetization
augmentation part 271.7554021 magnetization
Broyden mixing:
rms(total) = 0.16396E+01 rms(broyden)= 0.16392E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
2.3993 2.3993 2.4096 2.4096 1.3041 1.3041 1.1275 1.1275 0.6847 0.6847
0.6056 0.6056 0.5254 0.4573 0.4573 0.0528 0.3565 0.3565 0.3406 0.3406
0.0949 0.1070 0.2880 0.1903 0.2692 0.2428 0.2064 0.2194 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632156.20209687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.99979806
PAW double counting = 185420.53275384 -183898.27576124
entropy T*S EENTRO = -0.01877744
eigenvalues EBANDS = -26992.03970653
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.45164730 eV
energy without entropy = -1099.43286985 energy(sigma->0) = -1099.44538815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.3159: real time 0.3159
EDDAV: cpu time 146.9992: real time 147.0739
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7307: real time 0.7396
MIXING: cpu time 0.0558: real time 0.0558
--------------------------------------------
LOOP: cpu time 148.3249: real time 148.4084
eigenvalue-minimisations : 8744
total energy-change (2. order) : 0.7004562E+00 (-0.1128384E+00)
number of electron 1526.0004738 magnetization
augmentation part 271.6846359 magnetization
Broyden mixing:
rms(total) = 0.83029E+00 rms(broyden)= 0.82881E+00
rms(prec ) = 0.10058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
2.4219 2.4219 2.5104 2.5104 1.2117 1.2117 1.1372 1.1372 0.6888 0.6888
0.6033 0.6033 0.5039 0.5039 0.4758 0.0528 0.3549 0.3549 0.3351 0.3351
0.0949 0.1070 0.2804 0.2804 0.2507 0.1903 0.2064 0.2180 0.1546 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632148.48603595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.27978893
PAW double counting = 185520.29963219 -183997.02347182
entropy T*S EENTRO = -0.16397090
eigenvalues EBANDS = -27000.20927646
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.75119112 eV
energy without entropy = -1098.58722022 energy(sigma->0) = -1098.69653415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.5734: real time 0.5733
SETDIJ: cpu time 0.0701: real time 0.0701
EDDAV: cpu time 148.9206: real time 149.0068
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.8554: real time 0.8665
MIXING: cpu time 0.1565: real time 0.1565
--------------------------------------------
LOOP: cpu time 150.5824: real time 150.6796
eigenvalue-minimisations : 8808
total energy-change (2. order) :-0.3016734E+00 (-0.1420002E+00)
number of electron 1526.0004811 magnetization
augmentation part 271.7418154 magnetization
Broyden mixing:
rms(total) = 0.13635E+01 rms(broyden)= 0.13630E+01
rms(prec ) = 0.17605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7526
2.6522 2.6522 2.5378 2.5378 1.3388 1.3388 1.1001 1.1001 0.7033 0.7033
0.6346 0.6346 0.6070 0.6070 0.5500 0.0528 0.3649 0.3649 0.3232 0.3232
0.3245 0.3245 0.0949 0.1070 0.2574 0.1903 0.2200 0.2200 0.2064 0.1582
0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632160.08322613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.99111391
PAW double counting = 185309.33289969 -183786.88609366
entropy T*S EENTRO = -0.11385404
eigenvalues EBANDS = -26987.84584713
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.05286447 eV
energy without entropy = -1098.93901042 energy(sigma->0) = -1099.01491312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2366: real time 0.2367
SETDIJ: cpu time 0.1016: real time 0.1015
EDDAV: cpu time 144.7764: real time 144.8437
DOS: cpu time 0.0076: real time 0.0076
CHARGE: cpu time 0.7793: real time 0.7917
MIXING: cpu time 0.0445: real time 0.0445
--------------------------------------------
LOOP: cpu time 145.9467: real time 146.0263
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.2390246E+00 (-0.8790736E-01)
number of electron 1526.0004736 magnetization
augmentation part 271.6923430 magnetization
Broyden mixing:
rms(total) = 0.97680E+00 rms(broyden)= 0.97581E+00
rms(prec ) = 0.12091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
3.0138 3.0138 2.6500 2.6500 1.5450 1.5450 0.9637 0.9637 0.8976 0.8976
0.6517 0.6517 0.6130 0.6130 0.5126 0.4013 0.4013 0.0528 0.3413 0.3413
0.3256 0.3256 0.0949 0.1070 0.2871 0.2617 0.1903 0.2340 0.2064 0.2209
0.1263 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632150.04709381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.24513958
PAW double counting = 185476.02288500 -183952.52761486
entropy T*S EENTRO = -0.11694610
eigenvalues EBANDS = -26998.94235260
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.81383989 eV
energy without entropy = -1098.69689379 energy(sigma->0) = -1098.77485786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2073: real time 0.2073
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 149.5980: real time 149.6717
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7102: real time 0.7217
MIXING: cpu time 0.0542: real time 0.0542
--------------------------------------------
LOOP: cpu time 150.6622: real time 150.7474
eigenvalue-minimisations : 9136
total energy-change (2. order) : 0.1571691E+00 (-0.4688148E-01)
number of electron 1526.0004778 magnetization
augmentation part 271.7019403 magnetization
Broyden mixing:
rms(total) = 0.45204E+00 rms(broyden)= 0.45169E+00
rms(prec ) = 0.51562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
3.0759 3.0759 2.6984 2.6984 1.6204 1.6204 1.0646 1.0646 0.9426 0.9426
0.6668 0.6668 0.6302 0.6302 0.5744 0.5744 0.0528 0.3733 0.3551 0.3551
0.3335 0.3335 0.0949 0.3078 0.1070 0.2623 0.1903 0.2414 0.2064 0.2209
0.2209 0.1344 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632157.75233500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.21853982
PAW double counting = 185465.71215958 -183942.24617964
entropy T*S EENTRO = -0.26076815
eigenvalues EBANDS = -26990.88023028
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.65667078 eV
energy without entropy = -1098.39590263 energy(sigma->0) = -1098.56974806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2149: real time 0.2148
SETDIJ: cpu time 0.0823: real time 0.0822
EDDAV: cpu time 151.0923: real time 151.1665
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6812: real time 0.6911
MIXING: cpu time 0.0503: real time 0.0503
--------------------------------------------
LOOP: cpu time 152.1258: real time 152.2099
eigenvalue-minimisations : 9104
total energy-change (2. order) :-0.2655001E+00 (-0.1180090E+00)
number of electron 1526.0004722 magnetization
augmentation part 271.6741745 magnetization
Broyden mixing:
rms(total) = 0.12041E+01 rms(broyden)= 0.12037E+01
rms(prec ) = 0.15280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
3.1292 3.1292 2.7275 2.7275 1.6697 1.6697 1.1124 1.1124 0.9447 0.9447
0.6929 0.6929 0.6534 0.6534 0.6134 0.6134 0.0528 0.3836 0.3542 0.3542
0.3452 0.3452 0.0949 0.3050 0.2956 0.1070 0.2584 0.1903 0.2236 0.2236
0.2064 0.2098 0.1300 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632150.68677678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.45844078
PAW double counting = 185674.09217136 -184149.74880877
entropy T*S EENTRO = -0.03614972
eigenvalues EBANDS = -26999.55319068
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.92217093 eV
energy without entropy = -1098.88602121 energy(sigma->0) = -1098.91012102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2814: real time 0.2814
SETDIJ: cpu time 0.0763: real time 0.0763
EDDAV: cpu time 153.4946: real time 153.5651
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.7563: real time 0.7720
MIXING: cpu time 0.0493: real time 0.0493
--------------------------------------------
LOOP: cpu time 154.6656: real time 154.7518
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.2260881E+00 (-0.1392030E-01)
number of electron 1526.0004744 magnetization
augmentation part 271.6390761 magnetization
Broyden mixing:
rms(total) = 0.67633E+00 rms(broyden)= 0.67629E+00
rms(prec ) = 0.83687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
3.4080 3.0228 3.0228 2.3242 1.6960 1.6960 1.1558 1.1558 1.0013 1.0013
0.7032 0.7032 0.6229 0.6229 0.6551 0.6551 0.0528 0.3789 0.3789 0.3983
0.0949 0.3396 0.3396 0.3177 0.3177 0.3083 0.1070 0.2626 0.1903 0.2414
0.2064 0.2223 0.2223 0.1007 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632162.50076206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.61610450
PAW double counting = 185786.20295922 -184261.38998112
entropy T*S EENTRO = -0.18726809
eigenvalues EBANDS = -26987.98927812
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.69608279 eV
energy without entropy = -1098.50881470 energy(sigma->0) = -1098.63366010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2296: real time 0.2296
SETDIJ: cpu time 0.0953: real time 0.0953
EDDAV: cpu time 141.7294: real time 141.8492
DOS: cpu time 0.0113: real time 0.0113
CHARGE: cpu time 0.5947: real time 0.6084
MIXING: cpu time 0.0497: real time 0.0497
--------------------------------------------
LOOP: cpu time 142.7108: real time 142.8442
eigenvalue-minimisations : 8992
total energy-change (2. order) :-0.4436682E+00 (-0.5025689E-01)
number of electron 1526.0004714 magnetization
augmentation part 271.6209294 magnetization
Broyden mixing:
rms(total) = 0.14209E+01 rms(broyden)= 0.14208E+01
rms(prec ) = 0.18284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
3.1548 3.1548 3.1463 2.2087 1.7061 1.7061 1.2417 1.2417 0.9669 0.9669
0.7941 0.7941 0.7509 0.6527 0.6527 0.6578 0.5181 0.5181 0.0528 0.3710
0.3581 0.3581 0.3357 0.3357 0.0949 0.3105 0.1070 0.2640 0.2583 0.1903
0.2064 0.2233 0.2233 0.2207 0.1007 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632159.99972381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.85124423
PAW double counting = 185984.44419171 -184458.86505655
entropy T*S EENTRO = 0.06208242
eigenvalues EBANDS = -26992.18463185
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.13975096 eV
energy without entropy = -1099.20183338 energy(sigma->0) = -1099.16044510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2480: real time 0.2479
SETDIJ: cpu time 0.0910: real time 0.0910
EDDAV: cpu time 124.3093: real time 124.3837
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.6553: real time 0.6646
MIXING: cpu time 0.0627: real time 0.0628
--------------------------------------------
LOOP: cpu time 125.3734: real time 125.4570
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.3944937E+00 (-0.2372910E-01)
number of electron 1526.0004734 magnetization
augmentation part 271.5659778 magnetization
Broyden mixing:
rms(total) = 0.79692E+00 rms(broyden)= 0.79687E+00
rms(prec ) = 0.10146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
3.0862 3.0862 3.0278 2.4664 2.4664 1.6062 1.6062 1.2664 1.2664 0.9348
0.9348 0.7617 0.7617 0.6566 0.6566 0.5851 0.5851 0.5606 0.0528 0.3702
0.3580 0.3580 0.3368 0.3368 0.0949 0.3131 0.1070 0.2728 0.2587 0.2587
0.1903 0.2384 0.2064 0.2207 0.2207 0.1312 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632172.71253517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.10158500
PAW double counting = 186232.96819094 -184706.66037931
entropy T*S EENTRO = -0.15178120
eigenvalues EBANDS = -26979.84248041
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.74525727 eV
energy without entropy = -1098.59347607 energy(sigma->0) = -1098.69466354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.5872: real time 0.5871
SETDIJ: cpu time 0.0825: real time 0.0825
EDDAV: cpu time 113.1625: real time 113.2233
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.5673: real time 0.5744
MIXING: cpu time 0.0418: real time 0.0418
--------------------------------------------
LOOP: cpu time 114.4477: real time 114.5155
eigenvalue-minimisations : 9264
total energy-change (2. order) :-0.4313681E+00 (-0.3987793E-01)
number of electron 1526.0004710 magnetization
augmentation part 271.5437873 magnetization
Broyden mixing:
rms(total) = 0.14368E+01 rms(broyden)= 0.14367E+01
rms(prec ) = 0.18580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
3.3218 3.3218 2.8881 2.8881 2.4516 1.6480 1.6480 1.2020 1.2020 1.0551
1.0551 0.7306 0.7306 0.6420 0.6420 0.6572 0.6572 0.6161 0.0528 0.4161
0.3626 0.3626 0.3396 0.3396 0.0949 0.3389 0.3129 0.1070 0.2904 0.2604
0.1903 0.2387 0.2064 0.2305 0.2217 0.2217 0.1007 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632173.29746251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.35310215
PAW double counting = 186457.06888240 -184929.98686459
entropy T*S EENTRO = 0.07628148
eigenvalues EBANDS = -26980.94270720
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.17662538 eV
energy without entropy = -1099.25290686 energy(sigma->0) = -1099.20205254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1621: real time 0.1621
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 119.3716: real time 119.4523
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6052: real time 0.6134
MIXING: cpu time 0.0459: real time 0.0459
--------------------------------------------
LOOP: cpu time 120.2434: real time 120.3323
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.2517143E+00 (-0.5973967E-02)
number of electron 1526.0004716 magnetization
augmentation part 271.5194083 magnetization
Broyden mixing:
rms(total) = 0.11560E+01 rms(broyden)= 0.11559E+01
rms(prec ) = 0.14913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
3.3754 3.3754 3.1621 3.1621 2.3000 1.6628 1.6628 1.1826 1.1826 1.1174
1.1174 0.7377 0.7377 0.6357 0.6357 0.6660 0.6660 0.6317 0.0528 0.4175
0.3675 0.3675 0.3402 0.3402 0.0949 0.3273 0.3273 0.3133 0.1070 0.1903
0.2591 0.2510 0.2298 0.2298 0.2064 0.2176 0.2176 0.1007 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632183.84088904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.41685312
PAW double counting = 186516.11921616 -184988.94296173
entropy T*S EENTRO = -0.03860884
eigenvalues EBANDS = -26970.19066366
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.92491110 eV
energy without entropy = -1098.88630227 energy(sigma->0) = -1098.91204149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1596: real time 0.1595
SETDIJ: cpu time 0.0664: real time 0.0664
EDDAV: cpu time 110.5743: real time 110.6266
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5620: real time 0.5692
MIXING: cpu time 0.0444: real time 0.0444
--------------------------------------------
LOOP: cpu time 111.4104: real time 111.4699
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.5827831E-01 (-0.8989873E-03)
number of electron 1526.0004718 magnetization
augmentation part 271.5137577 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.13447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
3.3768 3.3768 3.1741 3.1741 2.3036 1.6667 1.6667 1.1790 1.1790 1.1287
1.1287 0.7342 0.7342 0.6663 0.6663 0.6343 0.6343 0.6274 0.0528 0.4143
0.3651 0.3651 0.3417 0.3417 0.3160 0.3148 0.3148 0.0949 0.1070 0.2594
0.1903 0.2427 0.2064 0.2298 0.2223 0.2223 0.2133 0.2133 0.1007 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632187.79648934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.44509525
PAW double counting = 186551.72732756 -185024.49014933
entropy T*S EENTRO = -0.07685899
eigenvalues EBANDS = -26966.22770083
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.86663279 eV
energy without entropy = -1098.78977380 energy(sigma->0) = -1098.84101313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1535: real time 0.1536
SETDIJ: cpu time 0.0495: real time 0.0495
EDDAV: cpu time 110.0521: real time 110.1204
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5865: real time 0.5997
MIXING: cpu time 0.0492: real time 0.0492
--------------------------------------------
LOOP: cpu time 110.8946: real time 110.9763
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.1208996E+00 (-0.4008475E-02)
number of electron 1526.0004726 magnetization
augmentation part 271.5149364 magnetization
Broyden mixing:
rms(total) = 0.73451E+00 rms(broyden)= 0.73448E+00
rms(prec ) = 0.94584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8208
3.3486 3.3486 3.1990 3.1990 2.2943 1.6693 1.6693 1.1772 1.1772 1.1333
1.1333 0.7331 0.7331 0.6347 0.6347 0.6655 0.6655 0.6265 0.2808 0.2808
0.0528 0.4165 0.3643 0.3643 0.3408 0.3408 0.0949 0.3181 0.3181 0.3153
0.1070 0.2590 0.1903 0.2494 0.2248 0.2248 0.2246 0.2064 0.2033 0.1007
0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632191.09482723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.42482190
PAW double counting = 186548.74920280 -185021.59446574
entropy T*S EENTRO = -0.16402316
eigenvalues EBANDS = -26962.61858463
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.74573317 eV
energy without entropy = -1098.58171001 energy(sigma->0) = -1098.69105879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1716: real time 0.1715
SETDIJ: cpu time 0.0585: real time 0.0585
EDDAV: cpu time 107.4894: real time 107.5589
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.5641: real time 0.5711
MIXING: cpu time 0.0576: real time 0.0576
--------------------------------------------
LOOP: cpu time 108.3474: real time 108.4238
eigenvalue-minimisations : 8944
total energy-change (2. order) : 0.7253341E-01 (-0.4752252E-02)
number of electron 1526.0004736 magnetization
augmentation part 271.5208796 magnetization
Broyden mixing:
rms(total) = 0.39845E+00 rms(broyden)= 0.39838E+00
rms(prec ) = 0.51212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
3.3239 3.3239 3.2082 3.2082 2.2781 1.6675 1.6675 1.1801 1.1801 1.1265
1.1265 0.7374 0.7374 0.6366 0.6366 0.6657 0.6657 0.6294 0.4806 0.4806
0.4189 0.0528 0.3667 0.3667 0.3399 0.3399 0.0949 0.3257 0.3257 0.3130
0.1070 0.1903 0.2595 0.2382 0.2382 0.2461 0.2064 0.2283 0.2222 0.2222
0.1007 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632193.68063949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.38518772
PAW double counting = 186519.48583287 -184992.46333048
entropy T*S EENTRO = -0.23100535
eigenvalues EBANDS = -26959.72138793
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.67319977 eV
energy without entropy = -1098.44219442 energy(sigma->0) = -1098.59619798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1592: real time 0.1592
SETDIJ: cpu time 0.0494: real time 0.0493
EDDAV: cpu time 103.3732: real time 103.4636
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5049: real time 0.5246
MIXING: cpu time 0.0565: real time 0.0565
--------------------------------------------
LOOP: cpu time 104.1472: real time 104.2573
eigenvalue-minimisations : 8688
total energy-change (2. order) :-0.5376824E-01 (-0.2817472E-02)
number of electron 1526.0004729 magnetization
augmentation part 271.5196015 magnetization
Broyden mixing:
rms(total) = 0.64677E+00 rms(broyden)= 0.64675E+00
rms(prec ) = 0.83406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
3.5243 3.5243 3.1619 3.1619 2.0805 1.6353 1.6353 1.4351 1.4351 1.2041
1.2041 1.0638 1.0638 0.7423 0.7423 0.6376 0.6376 0.6754 0.6754 0.6255
0.4718 0.4718 0.0528 0.3809 0.3604 0.3604 0.3374 0.3374 0.0949 0.3381
0.1070 0.3091 0.2823 0.1903 0.2593 0.2064 0.2398 0.2334 0.2205 0.2205
0.2251 0.1007 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632192.48328428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.37566874
PAW double counting = 186495.02413811 -184968.01602837
entropy T*S EENTRO = -0.18523692
eigenvalues EBANDS = -26960.99436818
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.72696801 eV
energy without entropy = -1098.54173109 energy(sigma->0) = -1098.66522237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1514: real time 0.1514
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 101.0600: real time 101.1362
DOS: cpu time 0.0083: real time 0.0083
CHARGE: cpu time 0.6195: real time 0.6311
MIXING: cpu time 0.1172: real time 0.1172
--------------------------------------------
LOOP: cpu time 102.0098: real time 102.0977
eigenvalue-minimisations : 8880
total energy-change (2. order) : 0.3573414E-01 (-0.1213172E-02)
number of electron 1526.0004734 magnetization
augmentation part 271.5255089 magnetization
Broyden mixing:
rms(total) = 0.47574E+00 rms(broyden)= 0.47573E+00
rms(prec ) = 0.61356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
5.1089 3.1888 3.1888 3.0146 1.8911 1.8911 1.8713 1.5919 1.5919 1.1793
1.1793 1.0693 1.0693 0.7333 0.7333 0.7099 0.7099 0.6434 0.6434 0.5701
0.5701 0.5739 0.0528 0.4026 0.3617 0.3617 0.3383 0.3383 0.0949 0.3470
0.1070 0.3108 0.3108 0.1903 0.2678 0.2603 0.2064 0.2371 0.2371 0.2208
0.2208 0.2219 0.1007 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632196.35600938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.34539217
PAW double counting = 186462.37557555 -184935.47574426
entropy T*S EENTRO = -0.21854098
eigenvalues EBANDS = -26956.91404986
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.69123387 eV
energy without entropy = -1098.47269289 energy(sigma->0) = -1098.61838688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.2544: real time 0.2544
SETDIJ: cpu time 0.0870: real time 0.0870
EDDAV: cpu time 88.6903: real time 88.7586
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.4940: real time 0.5013
MIXING: cpu time 0.0534: real time 0.0534
--------------------------------------------
LOOP: cpu time 89.5838: real time 89.6594
eigenvalue-minimisations : 9184
total energy-change (2. order) :-0.2126389E-01 (-0.5355828E-03)
number of electron 1526.0004730 magnetization
augmentation part 271.5272518 magnetization
Broyden mixing:
rms(total) = 0.56785E+00 rms(broyden)= 0.56785E+00
rms(prec ) = 0.73390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
2.3733 2.3733 2.7159 2.5135 2.2966 1.7625 1.7625 1.2869 1.2869 0.9920
0.9920 1.1219 0.6285 0.6285 0.8297 0.2927 0.2927 0.6042 0.0251 0.5238
0.5238 0.3733 0.3733 0.4464 0.4325 0.3739 0.3739 0.1531 0.1531 0.3427
0.2941 0.2494 0.2494 0.2709 0.2589 0.2468 0.2064 0.2212 0.2212 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632196.19409831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.34884378
PAW double counting = 186471.43920684 -184944.53346391
entropy T*S EENTRO = -0.20060754
eigenvalues EBANDS = -26957.12452150
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.71249776 eV
energy without entropy = -1098.51189022 energy(sigma->0) = -1098.64562858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1632: real time 0.1632
SETDIJ: cpu time 0.0584: real time 0.0584
EDDAV: cpu time 83.5312: real time 83.5904
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4913: real time 0.4997
MIXING: cpu time 0.0462: real time 0.0462
--------------------------------------------
LOOP: cpu time 84.2937: real time 84.3612
eigenvalue-minimisations : 9016
total energy-change (2. order) :-0.8901264E-01 (-0.3182571E-02)
number of electron 1526.0004720 magnetization
augmentation part 271.5300566 magnetization
Broyden mixing:
rms(total) = 0.86181E+00 rms(broyden)= 0.86179E+00
rms(prec ) = 0.11135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
2.8347 2.8347 2.3258 2.3258 1.9678 1.9678 1.5510 1.5510 1.2780 1.2780
0.9940 0.9940 0.6608 0.6608 0.7013 0.7013 0.5999 0.5999 0.2035 0.2035
0.5524 0.0339 0.4793 0.4324 0.3578 0.3578 0.3634 0.3634 0.1557 0.1557
0.3048 0.2951 0.2579 0.2579 0.2624 0.2453 0.2398 0.2064 0.2206 0.2206
0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632195.63830286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.33375734
PAW double counting = 186449.98851199 -184923.16324142
entropy T*S EENTRO = -0.12967964
eigenvalues EBANDS = -26957.74469870
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.80151040 eV
energy without entropy = -1098.67183077 energy(sigma->0) = -1098.75828386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1472: real time 0.1472
SETDIJ: cpu time 0.0482: real time 0.0482
EDDAV: cpu time 81.7503: real time 81.8068
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.4997: real time 0.5076
MIXING: cpu time 0.0530: real time 0.0530
--------------------------------------------
LOOP: cpu time 82.5026: real time 82.5670
eigenvalue-minimisations : 8600
total energy-change (2. order) : 0.1124125E+00 (-0.4539616E-02)
number of electron 1526.0004731 magnetization
augmentation part 271.5305512 magnetization
Broyden mixing:
rms(total) = 0.46325E+00 rms(broyden)= 0.46320E+00
rms(prec ) = 0.59409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7892
2.8781 2.8781 2.3348 2.3348 2.3334 2.3334 1.4037 1.4037 1.1998 1.1998
0.8930 0.8930 0.6731 0.6731 0.8558 0.8558 0.6326 0.6326 0.5507 0.5507
0.2165 0.2165 0.0356 0.4323 0.3430 0.3430 0.3611 0.3513 0.3513 0.1553
0.1553 0.3083 0.2928 0.2621 0.2438 0.2438 0.2029 0.2046 0.2432 0.2190
0.2190 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632199.23487779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.33417723
PAW double counting = 186467.84584615 -184941.06449217
entropy T*S EENTRO = -0.21885363
eigenvalues EBANDS = -26953.90304058
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.68909791 eV
energy without entropy = -1098.47024428 energy(sigma->0) = -1098.61614670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1745: real time 0.1745
SETDIJ: cpu time 0.0525: real time 0.0524
EDDAV: cpu time 80.9297: real time 80.9922
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5101: real time 0.5178
MIXING: cpu time 0.0528: real time 0.0528
--------------------------------------------
LOOP: cpu time 81.7234: real time 81.7937
eigenvalue-minimisations : 8656
total energy-change (2. order) : 0.4169892E-02 (-0.1688658E-03)
number of electron 1526.0004732 magnetization
augmentation part 271.5306936 magnetization
Broyden mixing:
rms(total) = 0.41981E+00 rms(broyden)= 0.41980E+00
rms(prec ) = 0.53746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
2.9018 2.9018 2.4957 2.4957 2.3570 2.3570 1.5193 1.1701 1.1701 1.2804
1.2804 0.6888 0.6888 0.7507 0.7507 0.4484 0.4484 0.7226 0.6430 0.6430
0.5530 0.5530 0.0214 0.4457 0.1314 0.3186 0.3186 0.3697 0.3495 0.3495
0.1447 0.3345 0.2923 0.2687 0.2623 0.1982 0.2467 0.2049 0.2216 0.2216
0.2180 0.2247 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632199.70310182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.33252638
PAW double counting = 186473.72296888 -184946.95798262
entropy T*S EENTRO = -0.22576327
eigenvalues EBANDS = -26953.40571844
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.68492801 eV
energy without entropy = -1098.45916474 energy(sigma->0) = -1098.60967359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1509: real time 0.1509
SETDIJ: cpu time 0.0541: real time 0.0541
EDDAV: cpu time 75.5417: real time 75.6181
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6162: real time 0.6254
MIXING: cpu time 0.0508: real time 0.0508
--------------------------------------------
LOOP: cpu time 76.4180: real time 76.5035
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.9224591E-02 (-0.1398700E-03)
number of electron 1526.0004731 magnetization
augmentation part 271.5299256 magnetization
Broyden mixing:
rms(total) = 0.47149E+00 rms(broyden)= 0.47149E+00
rms(prec ) = 0.60504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
3.2935 2.7375 2.7375 2.8303 2.3409 2.3409 1.6279 1.6279 1.1902 1.1902
0.8919 0.8919 0.6884 0.6884 0.9025 0.9025 0.6887 0.6887 0.1237 0.1237
0.6191 0.5372 0.5372 0.0715 0.4338 0.3692 0.3692 0.3902 0.3902 0.3542
0.1475 0.1597 0.2917 0.2917 0.2819 0.2676 0.2618 0.2554 0.2402 0.2068
0.2162 0.2162 0.2189 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632199.54822338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.33284562
PAW double counting = 186474.10926792 -184947.34837701
entropy T*S EENTRO = -0.21687944
eigenvalues EBANDS = -26953.57492919
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.69415261 eV
energy without entropy = -1098.47727316 energy(sigma->0) = -1098.62185946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1448: real time 0.1448
SETDIJ: cpu time 0.0535: real time 0.0535
EDDAV: cpu time 71.1169: real time 71.1703
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.5391: real time 0.5486
MIXING: cpu time 0.0521: real time 0.0521
--------------------------------------------
LOOP: cpu time 71.9113: real time 71.9741
eigenvalue-minimisations : 7240
total energy-change (2. order) : 0.1988474E-01 (-0.7001769E-03)
number of electron 1526.0004734 magnetization
augmentation part 271.5306657 magnetization
Broyden mixing:
rms(total) = 0.34777E+00 rms(broyden)= 0.34776E+00
rms(prec ) = 0.44458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
3.3661 3.3661 2.7127 2.2793 1.8494 1.8494 1.9887 1.9887 1.2340 1.1257
1.1257 0.9382 0.9382 0.5678 0.5678 0.7362 0.7362 0.0080 0.5862 0.5071
0.5071 0.4136 0.4136 0.1321 0.3716 0.3217 0.3217 0.1645 0.3331 0.2889
0.2889 0.2617 0.2617 0.2643 0.2060 0.2185 0.2185 0.2164 0.2169 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632200.70100706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.33134975
PAW double counting = 186475.60063110 -184948.85357786
entropy T*S EENTRO = -0.23681466
eigenvalues EBANDS = -26952.36699201
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.67426787 eV
energy without entropy = -1098.43745321 energy(sigma->0) = -1098.59532965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1444: real time 0.1443
SETDIJ: cpu time 0.0478: real time 0.0479
EDDAV: cpu time 74.8476: real time 74.9077
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4894: real time 0.5004
MIXING: cpu time 0.0509: real time 0.0508
--------------------------------------------
LOOP: cpu time 75.5837: real time 75.6547
eigenvalue-minimisations : 7840
total energy-change (2. order) : 0.2087509E-01 (-0.7450885E-02)
number of electron 1526.0004748 magnetization
augmentation part 271.5368247 magnetization
Broyden mixing:
rms(total) = 0.84868E-01 rms(broyden)= 0.84462E-01
rms(prec ) = 0.97478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
3.4015 3.4015 2.8273 2.2662 1.7816 1.7816 1.9050 1.9050 1.3008 1.1149
1.1149 1.0569 1.0569 0.6441 0.6441 0.6701 0.6701 0.6287 0.5755 0.5755
0.0070 0.1122 0.4149 0.4062 0.3173 0.3173 0.3814 0.3549 0.3549 0.1661
0.3206 0.2838 0.2642 0.2602 0.2474 0.2059 0.2152 0.2159 0.2159 0.2257
0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632203.73185664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.31644916
PAW double counting = 186470.80513363 -184944.09300800
entropy T*S EENTRO = -0.27467682
eigenvalues EBANDS = -26949.22757699
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.65339278 eV
energy without entropy = -1098.37871596 energy(sigma->0) = -1098.56183384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1817: real time 0.1816
SETDIJ: cpu time 0.0585: real time 0.0586
EDDAV: cpu time 69.8022: real time 69.8583
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5689: real time 0.5920
MIXING: cpu time 0.0446: real time 0.0446
--------------------------------------------
LOOP: cpu time 70.6596: real time 70.7388
eigenvalue-minimisations : 7048
total energy-change (2. order) :-0.2447005E-02 (-0.6321540E-03)
number of electron 1526.0004744 magnetization
augmentation part 271.5344031 magnetization
Broyden mixing:
rms(total) = 0.83121E-01 rms(broyden)= 0.83111E-01
rms(prec ) = 0.97299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
3.5503 3.5503 2.8526 2.3533 1.6786 1.6786 1.7820 1.7820 1.1915 1.1915
1.2304 1.2304 1.2384 0.6453 0.6453 0.6517 0.6517 0.6739 0.6739 0.6281
0.0055 0.1028 0.4216 0.4216 0.1300 0.4152 0.3855 0.3735 0.3371 0.3000
0.3000 0.2920 0.2920 0.2642 0.2553 0.2375 0.2063 0.2153 0.2153 0.2191
0.2268 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632202.76778880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.31717939
PAW double counting = 186470.16670952 -184943.43723559
entropy T*S EENTRO = -0.26771884
eigenvalues EBANDS = -26950.21912836
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.65583978 eV
energy without entropy = -1098.38812095 energy(sigma->0) = -1098.56660017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1687: real time 0.1686
SETDIJ: cpu time 0.0620: real time 0.0619
EDDAV: cpu time 73.3943: real time 73.4541
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4994: real time 0.5090
MIXING: cpu time 0.0517: real time 0.0517
--------------------------------------------
LOOP: cpu time 74.1800: real time 74.2492
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.1698879E-02 (-0.1115144E-03)
number of electron 1526.0004742 magnetization
augmentation part 271.5326943 magnetization
Broyden mixing:
rms(total) = 0.12646E+00 rms(broyden)= 0.12645E+00
rms(prec ) = 0.15777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
3.8860 3.8860 2.8264 2.4207 2.2010 1.6620 1.6620 1.5964 1.5964 1.2570
1.2570 1.3268 0.6333 0.6333 0.9325 0.9325 0.7159 0.7159 0.6309 0.6309
0.0070 0.4393 0.4393 0.1188 0.1435 0.4098 0.4098 0.3012 0.3012 0.3697
0.3521 0.3521 0.3076 0.2816 0.2639 0.2541 0.2496 0.2062 0.2132 0.2148
0.2187 0.2250 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632202.75249774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.32018707
PAW double counting = 186470.20632388 -184943.47085917
entropy T*S EENTRO = -0.26328025
eigenvalues EBANDS = -26950.24955534
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.65753866 eV
energy without entropy = -1098.39425841 energy(sigma->0) = -1098.56977858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1504: real time 0.1504
SETDIJ: cpu time 0.0495: real time 0.0494
EDDAV: cpu time 70.3000: real time 70.3518
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.5002: real time 0.5081
MIXING: cpu time 0.0515: real time 0.0515
--------------------------------------------
LOOP: cpu time 71.0546: real time 71.1142
eigenvalue-minimisations : 7296
total energy-change (2. order) :-0.6134843E-04 (-0.4448449E-04)
number of electron 1526.0004742 magnetization
augmentation part 271.5329795 magnetization
Broyden mixing:
rms(total) = 0.12557E+00 rms(broyden)= 0.12557E+00
rms(prec ) = 0.15986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
4.0131 4.0131 2.8300 2.3950 2.3015 1.6381 1.6381 1.6948 1.6948 1.2614
1.2614 1.3289 1.0109 1.0109 0.6753 0.6753 0.7229 0.7229 0.6349 0.6349
0.0074 0.4808 0.4808 0.1166 0.1320 0.3264 0.3264 0.4201 0.4201 0.3913
0.3649 0.3386 0.3083 0.2814 0.2587 0.2587 0.2638 0.2646 0.2064 0.2162
0.2162 0.2203 0.2238 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632202.53301568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.32217947
PAW double counting = 186468.71213577 -184941.97624954
entropy T*S EENTRO = -0.26328693
eigenvalues EBANDS = -26950.47150598
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.65760001 eV
energy without entropy = -1098.39431308 energy(sigma->0) = -1098.56983770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1473: real time 0.1472
SETDIJ: cpu time 0.0512: real time 0.0512
EDDAV: cpu time 66.4631: real time 66.5367
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 66.6649: real time 66.7383
eigenvalue-minimisations : 6632
total energy-change (2. order) : 0.1570156E-02 (-0.1387442E-03)
number of electron 1526.0004742 magnetization
augmentation part 271.5329795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 437818.08013234
-Hartree energ DENC = -632202.95030752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.31921340
PAW double counting = 186469.97508146 -184943.24988616
entropy T*S EENTRO = -0.26846728
eigenvalues EBANDS = -26950.03380664
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.65602985 eV
energy without entropy = -1098.38756257 energy(sigma->0) = -1098.56654076
--------------------------------------------------------------------------------------------------------
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 -74.5966 7 -74.2601 8 -74.4935 9 -74.5901 10 -74.5109
11 -74.5138 12 -74.5535 13 -74.3325 14 -74.3290 15 -74.5963
16 -74.6150 17 -74.6265 18 -74.5873 19 -74.4290 20 -74.4932
21 -74.5971 22 -74.4535 23 -74.5161 24 -74.5524 25 -74.3335
26 -74.3012 27 -74.6053 28 -74.6186 29 -74.6289 30 -74.6037
31 -74.4062 32 -74.4937 33 -74.5955 34 -74.3433 35 -74.5616
36 -74.5531 37 -74.3336 38 -74.1492 39 -74.6052 40 -74.6114
41 -74.6288 42 -74.5960 43 -74.4073 44 -74.4938 45 -74.5957
46 -74.5523 47 -74.5611 48 -74.5533 49 -74.3349 50 -74.3360
51 -74.6071 52 -74.6188 53 -74.6244 54 -74.6111 55 -74.4615
56 -74.4936 57 -74.5944 58 -74.3244 59 -74.5604 60 -74.5525
61 -74.3275 62 -74.3248 63 -74.6170 64 -74.6148 65 -74.6300
66 -74.5871 67 -74.3882 68 -74.4937 69 -74.5969 70 -74.4542
71 -74.4764 72 -74.5526 73 -74.3325 74 -74.1623 75 -74.5965
76 -74.6239 77 -74.6269 78 -74.6260 79 -74.4291 80 -74.4918
81 -74.5973 82 -74.3892 83 -74.5163 84 -74.5559 85 -74.3240
86 -74.1487 87 -74.6170 88 -74.6114 89 -74.6399 90 -74.5963
91 -74.1652 92 -74.4939 93 -74.5964 94 -74.5528 95 -74.5416
96 -74.5531 97 -74.3322 98 -74.4196 99 -74.6070 100 -74.6124
101 -74.6246 102 -74.5968 103 -74.4610 104 -74.4945 105 -74.5944
106 -74.5112 107 -74.5598 108 -74.5536 109-101.9819
E-fermi : 7.1665 XC(G=0): -9.9171 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -54.0342 2.00000
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255 -27.8796 2.00000
256 -27.8747 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 0.5006: real time 0.5110
FORLOC: cpu time 0.1486: real time 0.1486
FORNL : cpu time 9.4063: real time 9.4067
STRESS: cpu time 29.8147: real time 29.8202
FORCOR: cpu time 0.2911: real time 0.2910
FORHAR: cpu time 0.1742: real time 0.1741
MIXING: cpu time 0.0445: real time 0.0445
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Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.138E+02 0.140E+02 -.294E+02 0.557E-11 -.136E-11 -.227E-10 0.133E+02 -.135E+02 -.364E+01 0.495E+00 -.501E+00 0.334E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77946 0.78660 5.77806 0.006934 -0.006524 0.956885
2.46981 2.36913 23.19416 0.585600 0.773580 -0.941313
0.77946 0.78660 15.17482 -0.030477 0.028051 0.187937
2.34557 2.35271 13.60871 0.043350 0.018514 -0.093756
0.77946 0.78660 12.04261 0.004471 -0.005198 0.087207
2.34557 2.35271 16.74093 0.112305 -0.006963 -0.046194
0.54726 1.03012 22.28204 -2.133677 2.097461 -4.329298
2.34557 2.35271 7.34426 0.014854 -0.007092 -1.385430
0.77946 0.78660 8.91039 -0.005272 0.003912 0.021086
2.34557 2.35271 19.87315 -0.061422 0.063068 1.044422
0.77946 0.78660 18.30704 0.002361 -0.006190 0.825719
2.34557 2.35271 10.47650 0.011558 -0.030828 -0.102228
0.77946 3.91882 5.77806 0.017929 0.021879 0.999172
2.16173 5.62495 22.93382 0.396712 -0.757421 -0.018580
0.77946 3.91882 15.17482 0.005127 -0.008059 0.206275
2.34557 5.48493 13.60871 -0.011117 -0.027647 -0.135855
0.77946 3.91882 12.04261 -0.025787 0.013213 0.114378
2.34557 5.48493 16.74093 -0.001369 -0.128262 -0.100040
0.72041 4.07891 21.54000 0.950767 -1.382657 -0.289226
2.34557 5.48493 7.34426 0.007138 -0.000332 -1.414344
0.77946 3.91882 8.91039 -0.028504 0.019410 0.002978
2.34557 5.48493 19.87315 0.473772 0.443891 0.519187
0.77946 3.91882 18.30704 -0.020900 -0.124609 0.599399
2.34557 5.48493 10.47650 -0.003843 -0.005607 -0.128924
0.77946 7.05104 5.77806 -0.011311 -0.006265 0.969854
1.88454 9.07189 23.18606 3.758336 -3.825970 1.682621
0.77946 7.05104 15.17482 -0.006116 0.027446 0.137303
2.34557 8.61715 13.60871 -0.028352 0.028315 -0.181412
0.77946 7.05104 12.04261 -0.009583 0.002129 0.145835
2.34557 8.61715 16.74093 -0.047601 0.048927 -0.150486
0.87286 7.02023 21.56573 -1.539539 1.523410 -0.481219
2.34557 8.61715 7.34426 -0.000337 0.001229 -1.392882
0.77946 7.05104 8.91039 -0.012266 -0.014694 0.030044
2.34557 8.61715 19.87315 0.044324 -0.041347 0.466468
0.77946 7.05104 18.30704 -0.112944 0.132462 0.603393
2.34557 8.61715 10.47650 0.015900 -0.015051 -0.162661
3.91168 0.78660 5.77806 0.005207 0.012583 0.969581
5.78629 2.46094 23.01046 -3.256583 -0.857339 0.760215
3.91168 0.78660 15.17482 -0.028099 0.006720 0.139300
5.47779 2.35271 13.60871 -0.011801 0.005207 -0.104265
3.91168 0.78660 12.04261 -0.002124 0.008777 0.146669
5.47779 2.35271 16.74093 -0.132430 -0.117508 -0.000900
3.93757 0.69631 21.56919 -1.495302 1.532027 -0.511425
5.47779 2.35271 7.34426 0.009932 0.001636 -1.392668
3.91168 0.78660 8.91039 0.013698 0.010826 0.029715
5.47779 2.35271 19.87315 -0.458364 0.277889 0.603094
3.91168 0.78660 18.30704 -0.134031 0.108997 0.612169
5.47779 2.35271 10.47650 0.014576 -0.007210 -0.104132
3.91168 3.91882 5.77806 -0.003820 -0.000418 0.982662
7.77451 3.19530 25.09287 -55.636451 56.250021 0.936661
3.91168 3.91882 15.17482 -0.033925 0.016554 0.195717
5.47779 5.48493 13.60871 0.006682 -0.006116 -0.191715
3.91168 3.91882 12.04261 0.025966 0.004680 0.147093
5.47779 5.48493 16.74093 0.023467 -0.021550 -0.213462
3.86886 4.01637 21.50704 -0.610883 -0.654401 0.045857
5.47779 5.48493 7.34426 -0.000949 -0.002946 -1.378809
3.91168 3.91882 8.91039 -0.009417 -0.010702 0.009166
5.47779 5.48493 19.87315 -0.822316 0.829134 0.025628
3.91168 3.91882 18.30704 -0.116349 0.018586 0.403385
5.47779 5.48493 10.47650 0.016234 -0.016076 -0.104785
3.91168 7.05104 5.77806 -0.013505 0.011721 0.976864
5.33652 8.80064 22.92720 0.767095 -0.430984 0.008940
3.91168 7.05104 15.17482 -0.013456 0.012187 0.215589
5.47779 8.61715 13.60871 0.028323 0.010610 -0.136915
3.91168 7.05104 12.04261 -0.012013 0.011166 0.160606
5.47779 8.61715 16.74093 0.127724 0.001488 -0.104237
3.64051 7.29698 27.01053 -0.165526 0.179036 -1.056848
5.47779 8.61715 7.34426 -0.000933 -0.006052 -1.413147
3.91168 7.05104 8.91039 0.009557 -0.009506 0.003073
5.47779 8.61715 19.87315 -0.450172 -0.465558 0.514490
3.91168 7.05104 18.30704 -0.020519 0.021762 0.506092
5.47779 8.61715 10.47650 0.006350 0.003639 -0.128722
7.04390 0.78660 5.77806 -0.023132 -0.016964 0.998727
8.23614 2.72227 23.36489 2.986929 -3.071088 -21.873308
7.04390 0.78660 15.17482 0.007094 -0.006859 0.207133
8.61001 2.35271 13.60871 -0.010047 0.009607 -0.167828
7.04390 0.78660 12.04261 -0.013104 0.025618 0.113849
8.61001 2.35271 16.74093 0.019519 -0.018533 -0.273334
6.88228 0.84510 21.54000 1.364876 -0.922675 -0.281069
8.61001 2.35271 7.34426 -0.002412 0.004000 -1.387191
7.04390 0.78660 8.91039 -0.020004 0.027934 0.003287
8.61001 2.35271 19.87315 0.021379 -0.026315 0.356212
7.04390 0.78660 18.30704 0.122365 0.016261 0.600180
8.61001 2.35271 10.47650 0.021062 -0.021220 -0.082738
7.04390 3.91882 5.77806 -0.004699 0.002811 0.960072
8.50787 5.17553 23.00923 0.849787 3.272721 0.791493
7.04390 3.91882 15.17482 0.008410 -0.009904 0.148611
8.61001 5.48493 13.60871 -0.004960 0.011761 -0.103952
7.04390 3.91882 12.04261 -0.021895 0.021377 0.072522
8.61001 5.48493 16.74093 0.118903 0.135704 -0.000084
6.78884 4.17577 21.62738 0.628111 -0.634733 -2.393726
8.61001 5.48493 7.34426 0.000139 -0.012117 -1.391387
7.04390 3.91882 8.91039 -0.000523 0.000425 0.001846
8.61001 5.48493 19.87315 -0.278873 0.460304 0.593764
7.04390 3.91882 18.30704 -0.017874 0.017388 0.620250
8.61001 5.48493 10.47650 0.007617 -0.013981 -0.104390
7.04390 7.05104 5.77806 -0.000916 0.002678 0.983105
8.60721 8.49264 23.19994 -0.738737 -0.562807 -0.951492
7.04390 7.05104 15.17482 -0.017818 0.034495 0.197432
8.61001 8.61715 13.60871 -0.019308 -0.042606 -0.095604
7.04390 7.05104 12.04261 -0.004869 -0.025888 0.147456
8.61001 8.61715 16.74093 0.006075 -0.112604 -0.048219
6.94620 7.09372 21.50676 0.666083 0.620863 0.035923
8.61001 8.61715 7.34426 0.009819 -0.012738 -1.383046
7.04390 7.05104 8.91039 0.010640 0.009323 0.011033
8.61001 8.61715 19.87315 -0.057917 0.061070 1.046401
7.04390 7.05104 18.30704 -0.016317 0.116115 0.410279
8.61001 8.61715 10.47650 0.031118 -0.011818 -0.101066
8.86614 2.09278 25.38869 54.386616 -54.902661 22.542007
-----------------------------------------------------------------------------------
total drift: -0.039944 0.063043 0.378893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1098.6560298550 eV
energy without entropy= -1098.3875625702 energy(sigma->0) = -1098.56654076
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2044: real time 0.2044
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7959.5465: real time 7964.4007
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 2.143 5.871 3.410 11.424
2 2.143 5.868 3.426 11.438
3 2.173 5.997 3.356 11.527
4 2.174 5.997 3.357 11.528
5 2.174 5.998 3.350 11.522
6 2.173 5.997 3.356 11.526
7 2.174 5.967 3.604 11.745
8 2.173 5.987 3.348 11.508
9 2.172 5.993 3.360 11.525
10 2.153 5.959 3.326 11.438
11 2.175 5.988 3.355 11.519
12 2.173 5.996 3.363 11.532
13 2.143 5.872 3.408 11.422
14 2.155 5.853 3.514 11.521
15 2.174 5.996 3.360 11.530
16 2.174 5.997 3.356 11.527
17 2.174 5.997 3.352 11.524
18 2.174 5.996 3.357 11.527
19 2.177 5.976 3.399 11.552
20 2.173 5.987 3.348 11.509
21 2.172 5.993 3.360 11.525
22 2.167 5.972 3.354 11.492
23 2.172 5.994 3.358 11.524
24 2.173 5.996 3.363 11.532
25 2.143 5.872 3.409 11.423
26 2.163 5.892 3.603 11.658
27 2.174 5.996 3.358 11.529
28 2.174 5.996 3.357 11.527
29 2.174 5.998 3.351 11.523
30 2.174 5.995 3.357 11.526
31 2.176 5.964 3.403 11.543
32 2.173 5.988 3.348 11.509
33 2.172 5.993 3.360 11.525
34 2.151 5.947 3.346 11.445
35 2.173 5.991 3.355 11.519
36 2.173 5.996 3.362 11.531
37 2.143 5.872 3.409 11.423
38 2.176 5.901 3.538 11.616
39 2.174 5.996 3.358 11.529
40 2.174 5.997 3.357 11.528
41 2.174 5.998 3.351 11.523
42 2.174 5.997 3.355 11.526
43 2.176 5.964 3.403 11.543
44 2.173 5.988 3.348 11.508
45 2.172 5.993 3.360 11.525
46 2.166 5.977 3.347 11.490
47 2.173 5.991 3.355 11.519
48 2.173 5.996 3.363 11.532
49 2.143 5.872 3.409 11.424
50 2.215 6.016 4.909 13.140
51 2.174 5.997 3.357 11.528
52 2.174 5.997 3.356 11.526
53 2.174 5.998 3.351 11.523
54 2.174 5.994 3.357 11.526
55 2.162 5.942 3.329 11.432
56 2.173 5.988 3.348 11.509
57 2.172 5.993 3.360 11.525
58 2.173 5.964 3.393 11.529
59 2.172 5.992 3.357 11.521
60 2.173 5.996 3.363 11.532
61 2.143 5.872 3.409 11.424
62 2.155 5.852 3.517 11.524
63 2.174 5.996 3.358 11.528
64 2.174 5.997 3.356 11.527
65 2.174 5.997 3.352 11.523
66 2.174 5.996 3.357 11.527
67 2.110 5.751 3.293 11.153
68 2.173 5.987 3.349 11.509
69 2.172 5.993 3.360 11.525
70 2.167 5.972 3.353 11.492
71 2.177 5.990 3.359 11.526
72 2.173 5.996 3.363 11.532
73 2.143 5.872 3.408 11.422
74 2.206 6.035 4.122 12.363
75 2.174 5.996 3.360 11.530
76 2.174 5.998 3.355 11.526
77 2.174 5.997 3.352 11.524
78 2.174 5.993 3.357 11.524
79 2.177 5.975 3.398 11.550
80 2.173 5.987 3.348 11.509
81 2.172 5.993 3.360 11.525
82 2.152 5.954 3.342 11.448
83 2.172 5.994 3.358 11.524
84 2.173 5.996 3.363 11.532
85 2.143 5.871 3.409 11.424
86 2.176 5.902 3.537 11.615
87 2.174 5.997 3.356 11.527
88 2.174 5.997 3.357 11.528
89 2.174 5.998 3.349 11.521
90 2.174 5.997 3.355 11.526
91 2.178 5.973 3.478 11.629
92 2.173 5.988 3.348 11.509
93 2.172 5.993 3.359 11.524
94 2.166 5.977 3.348 11.490
95 2.172 5.994 3.358 11.523
96 2.173 5.996 3.363 11.532
97 2.143 5.872 3.406 11.420
98 2.143 5.868 3.423 11.433
99 2.174 5.997 3.357 11.528
100 2.174 5.997 3.357 11.528
101 2.174 5.998 3.351 11.523
102 2.173 5.997 3.356 11.526
103 2.162 5.942 3.328 11.431
104 2.173 5.987 3.348 11.509
105 2.172 5.993 3.359 11.525
106 2.153 5.958 3.326 11.437
107 2.172 5.992 3.357 11.521
108 2.173 5.996 3.363 11.532
109 1.291 1.617 10.421 13.328
--------------------------------------------------
tot 235.52 646.38 377.10 1259.00
total amount of memory used by VASP MPI-rank0 436019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22866. 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): 8074.222
User time (sec): 6885.122
System time (sec): 1189.100
Elapsed time (sec): 8095.441
Maximum memory used (kb): 906156.
Average memory used (kb): 0.
Minor page faults: 1160660
Major page faults: 0
Voluntary context switches: 105790