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 0.254 0.269 0.798- 7 2.71 43 2.73 19 2.74 14 2.74 26 2.97 38 3.00 74 3.08 10 3.11
3 0.083 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.249 0.251 0.473- 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 0.249 0.251 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 0.141 0.026 0.763- 31 1.78 43 1.78 26 1.86 34 2.56 2 2.71 98 2.72 74 2.83 109 3.03
8 0.249 0.251 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 0.249 0.251 0.690- 11 2.71 23 2.71 47 2.71 59 2.71 19 2.95 2 3.11
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 0.249 0.251 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 0.220 0.558 0.803- 2 2.74 86 2.85 31 2.86 19 2.95 50 2.97 55 3.04
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.249 0.584 0.473- 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 0.249 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 0.026 0.373 0.750- 74 1.87 82 2.32 86 2.65 2 2.74 94 2.82 14 2.95 10 2.95 79 3.11
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 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 0.249 0.584 0.690- 23 2.71 59 2.71 35 2.71 71 2.71 50 2.99
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 0.249 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 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.201 0.966 0.822- 109 1.17 7 1.86 43 1.93 31 1.93 2 2.97 98 2.98
27 0.083 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.249 0.917 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 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.167 0.840 0.770- 7 1.78 26 1.93 43 2.13 34 2.53 98 2.75 109 2.79 14 2.86 50 3.04
32 0.249 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 25 2.71 61 2.71
33 0.083 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.249 0.917 0.690- 31 2.53 43 2.54 7 2.56 11 2.71 47 2.71 35 2.71 71 2.71
35 0.083 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.249 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 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 0.572 0.245 0.795- 67 2.47 55 2.55 79 2.64 91 2.69 62 2.82 2 3.00 46 3.03
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.583 0.251 0.473- 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 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.327 0.000 0.770- 7 1.78 26 1.93 31 2.13 34 2.54 2 2.73 109 2.78 62 2.85 50 3.04
44 0.583 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.583 0.251 0.690- 47 2.71 59 2.71 83 2.71 95 2.71 79 2.83 38 3.03
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 0.251 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 0.459 0.707 0.757- 103 2.05 55 2.06 58 2.53 91 2.70 14 2.97 62 2.97 70 2.99 22 2.99
31 3.04 43 3.04
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 0.522 0.500 0.770- 91 1.29 67 1.62 103 2.00 50 2.06 58 2.49 38 2.55 14 3.04
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 2.40 55 2.49 103 2.49 50 2.53 59 2.71 71 2.71 95 2.71 107 2.71
67 3.05
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 0.751 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.609 0.948 0.803- 98 2.73 38 2.82 43 2.85 79 2.91 50 2.97 103 2.97
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 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 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71
67 0.686 0.479 0.785- 91 0.66 55 1.62 103 1.72 38 2.47 86 2.47 58 3.05
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 47 2.71 71 2.71 83 2.71 107 2.71 50 2.99
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.749 0.084 0.201- 68 2.71 104 2.71 44 2.71 80 2.71
74 0.931 0.233 0.784- 79 1.86 19 1.87 82 2.72 7 2.83 98 3.07 2 3.08
75 0.749 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 0.251 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 0.749 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 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.792 0.139 0.750- 74 1.86 82 2.33 38 2.64 98 2.72 46 2.83 62 2.91 106 2.94 19 3.11
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71
82 0.916 0.251 0.690- 19 2.32 79 2.33 23 2.71 11 2.71 83 2.71 95 2.71 74 2.72
83 0.749 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 0.251 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 0.749 0.417 0.201- 56 2.71 92 2.71 44 2.71 80 2.71
86 0.920 0.595 0.795- 67 2.47 103 2.55 19 2.65 91 2.75 14 2.85 98 2.98 94 3.04
87 0.749 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 0.749 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 0.659 0.503 0.765- 67 0.66 55 1.29 103 1.44 58 2.40 38 2.69 50 2.70 86 2.75
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 0.417 0.309- 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- 23 2.71 35 2.71 95 2.71 107 2.71 19 2.82 86 3.04
95 0.749 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 0.749 0.751 0.201- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.897 0.912 0.798- 7 2.72 79 2.72 62 2.73 31 2.75 26 2.98 86 2.98 74 3.07 106 3.12
99 0.749 0.751 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 0.749 0.751 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 0.669 0.655 0.769- 91 1.44 67 1.72 55 2.00 50 2.05 58 2.49 86 2.55 62 2.97
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 0.749 0.751 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 79 2.94 98 3.12
107 0.749 0.751 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 0.235 0.934 0.859- 26 1.17 43 2.78 31 2.79 7 3.03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082663470 0.083994250 0.200546720
0.254162620 0.268702120 0.798005360
0.082663470 0.083994250 0.526898970
0.249330140 0.250660920 0.472507550
0.082663470 0.083994250 0.418116140
0.249330140 0.250660920 0.581290380
0.140801940 0.026189900 0.763274310
0.249330140 0.250660920 0.254941260
0.082663470 0.083994250 0.309333310
0.249330140 0.250660920 0.690073210
0.082663470 0.083994250 0.635681800
0.249330140 0.250660920 0.363724720
0.082663470 0.417327590 0.200546720
0.219960400 0.557990280 0.802928790
0.082663470 0.417327590 0.526898970
0.249330140 0.583994250 0.472507550
0.082663470 0.417327590 0.418116140
0.249330140 0.583994250 0.581290380
0.025520060 0.373121700 0.749991610
0.249330140 0.583994250 0.254941260
0.082663470 0.417327590 0.309333310
0.249330140 0.583994250 0.690073210
0.082663470 0.417327590 0.635681800
0.249330140 0.583994250 0.363724720
0.082663470 0.750660920 0.200546720
0.200861070 0.966219350 0.821704700
0.082663470 0.750660920 0.526898970
0.249330140 0.917327590 0.472507550
0.082663470 0.750660920 0.418116140
0.249330140 0.917327590 0.581290380
0.167344660 0.840140870 0.769974520
0.249330140 0.917327590 0.254941260
0.082663470 0.750660920 0.309333310
0.249330140 0.917327590 0.690073210
0.082663470 0.750660920 0.635681800
0.249330140 0.917327590 0.363724720
0.415996810 0.083994250 0.200546720
0.572347240 0.245348730 0.795392840
0.415996810 0.083994250 0.526898970
0.582663470 0.250660920 0.472507550
0.415996810 0.083994250 0.418116140
0.582663470 0.250660920 0.581290380
0.327251740 0.000252970 0.770246880
0.582663470 0.250660920 0.254941260
0.415996810 0.083994250 0.309333310
0.582663470 0.250660920 0.690073210
0.415996810 0.083994250 0.635681800
0.582663470 0.250660920 0.363724720
0.415996810 0.417327590 0.200546720
0.459455250 0.707416920 0.756865500
0.415996810 0.417327590 0.526898970
0.582663470 0.583994250 0.472507550
0.415996810 0.417327590 0.418116140
0.582663470 0.583994250 0.581290380
0.521866030 0.500406090 0.769675000
0.582663470 0.583994250 0.254941260
0.415996810 0.417327590 0.309333310
0.582663470 0.583994250 0.690073210
0.415996810 0.417327590 0.635681800
0.582663470 0.583994250 0.363724720
0.415996810 0.750660920 0.200546720
0.608872260 0.947810550 0.802574970
0.415996810 0.750660920 0.526898970
0.582663470 0.917327590 0.472507550
0.415996810 0.750660920 0.418116140
0.582663470 0.917327590 0.581290380
0.686297110 0.479408410 0.784665610
0.582663470 0.917327590 0.254941260
0.415996810 0.750660920 0.309333310
0.582663470 0.917327590 0.690073210
0.415996810 0.750660920 0.635681800
0.582663470 0.917327590 0.363724720
0.749330140 0.083994250 0.200546720
0.931424570 0.233306350 0.784373830
0.749330140 0.083994250 0.526898970
0.915996810 0.250660920 0.472507550
0.749330140 0.083994250 0.418116140
0.915996810 0.250660920 0.581290380
0.792450240 0.138526280 0.750134100
0.915996810 0.250660920 0.254941260
0.749330140 0.083994250 0.309333310
0.915996810 0.250660920 0.690073210
0.749330140 0.083994250 0.635681800
0.915996810 0.250660920 0.363724720
0.749330140 0.417327590 0.200546720
0.920069230 0.594936250 0.795454980
0.749330140 0.417327590 0.526898970
0.915996810 0.583994250 0.472507550
0.749330140 0.417327590 0.418116140
0.915996810 0.583994250 0.581290380
0.658805890 0.502501650 0.765139140
0.915996810 0.583994250 0.254941260
0.749330140 0.417327590 0.309333310
0.915996810 0.583994250 0.690073210
0.749330140 0.417327590 0.635681800
0.915996810 0.583994250 0.363724720
0.749330140 0.750660920 0.200546720
0.896994380 0.911537240 0.798098850
0.749330140 0.750660920 0.526898970
0.915996810 0.917327590 0.472507550
0.749330140 0.750660920 0.418116140
0.915996810 0.917327590 0.581290380
0.668549030 0.654930180 0.768617210
0.915996810 0.917327590 0.254941260
0.749330140 0.750660920 0.309333310
0.915996810 0.917327590 0.690073210
0.749330140 0.750660920 0.635681800
0.915996810 0.917327590 0.363724720
0.234747560 0.933620750 0.859409250
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)
0.08266347 0.08399425 0.20054672
0.25416262 0.26870212 0.79800536
0.08266347 0.08399425 0.52689897
0.24933014 0.25066092 0.47250755
0.08266347 0.08399425 0.41811614
0.24933014 0.25066092 0.58129038
0.14080194 0.02618990 0.76327431
0.24933014 0.25066092 0.25494126
0.08266347 0.08399425 0.30933331
0.24933014 0.25066092 0.69007321
0.08266347 0.08399425 0.63568180
0.24933014 0.25066092 0.36372472
0.08266347 0.41732759 0.20054672
0.21996040 0.55799028 0.80292879
0.08266347 0.41732759 0.52689897
0.24933014 0.58399425 0.47250755
0.08266347 0.41732759 0.41811614
0.24933014 0.58399425 0.58129038
0.02552006 0.37312170 0.74999161
0.24933014 0.58399425 0.25494126
0.08266347 0.41732759 0.30933331
0.24933014 0.58399425 0.69007321
0.08266347 0.41732759 0.63568180
0.24933014 0.58399425 0.36372472
0.08266347 0.75066092 0.20054672
0.20086107 0.96621935 0.82170470
0.08266347 0.75066092 0.52689897
0.24933014 0.91732759 0.47250755
0.08266347 0.75066092 0.41811614
0.24933014 0.91732759 0.58129038
0.16734466 0.84014087 0.76997452
0.24933014 0.91732759 0.25494126
0.08266347 0.75066092 0.30933331
0.24933014 0.91732759 0.69007321
0.08266347 0.75066092 0.63568180
0.24933014 0.91732759 0.36372472
0.41599681 0.08399425 0.20054672
0.57234724 0.24534873 0.79539284
0.41599681 0.08399425 0.52689897
0.58266347 0.25066092 0.47250755
0.41599681 0.08399425 0.41811614
0.58266347 0.25066092 0.58129038
0.32725174 0.00025297 0.77024688
0.58266347 0.25066092 0.25494126
0.41599681 0.08399425 0.30933331
0.58266347 0.25066092 0.69007321
0.41599681 0.08399425 0.63568180
0.58266347 0.25066092 0.36372472
0.41599681 0.41732759 0.20054672
0.45945525 0.70741692 0.75686550
0.41599681 0.41732759 0.52689897
0.58266347 0.58399425 0.47250755
0.41599681 0.41732759 0.41811614
0.58266347 0.58399425 0.58129038
0.52186603 0.50040609 0.76967500
0.58266347 0.58399425 0.25494126
0.41599681 0.41732759 0.30933331
0.58266347 0.58399425 0.69007321
0.41599681 0.41732759 0.63568180
0.58266347 0.58399425 0.36372472
0.41599681 0.75066092 0.20054672
0.60887226 0.94781055 0.80257497
0.41599681 0.75066092 0.52689897
0.58266347 0.91732759 0.47250755
0.41599681 0.75066092 0.41811614
0.58266347 0.91732759 0.58129038
0.68629711 0.47940841 0.78466561
0.58266347 0.91732759 0.25494126
0.41599681 0.75066092 0.30933331
0.58266347 0.91732759 0.69007321
0.41599681 0.75066092 0.63568180
0.58266347 0.91732759 0.36372472
0.74933014 0.08399425 0.20054672
0.93142457 0.23330635 0.78437383
0.74933014 0.08399425 0.52689897
0.91599681 0.25066092 0.47250755
0.74933014 0.08399425 0.41811614
0.91599681 0.25066092 0.58129038
0.79245024 0.13852628 0.75013410
0.91599681 0.25066092 0.25494126
0.74933014 0.08399425 0.30933331
0.91599681 0.25066092 0.69007321
0.74933014 0.08399425 0.63568180
0.91599681 0.25066092 0.36372472
0.74933014 0.41732759 0.20054672
0.92006923 0.59493625 0.79545498
0.74933014 0.41732759 0.52689897
0.91599681 0.58399425 0.47250755
0.74933014 0.41732759 0.41811614
0.91599681 0.58399425 0.58129038
0.65880589 0.50250165 0.76513914
0.91599681 0.58399425 0.25494126
0.74933014 0.41732759 0.30933331
0.91599681 0.58399425 0.69007321
0.74933014 0.41732759 0.63568180
0.91599681 0.58399425 0.36372472
0.74933014 0.75066092 0.20054672
0.89699438 0.91153724 0.79809885
0.74933014 0.75066092 0.52689897
0.91599681 0.91732759 0.47250755
0.74933014 0.75066092 0.41811614
0.91599681 0.91732759 0.58129038
0.66854903 0.65493018 0.76861721
0.91599681 0.91732759 0.25494126
0.74933014 0.75066092 0.30933331
0.91599681 0.91732759 0.69007321
0.74933014 0.75066092 0.63568180
0.91599681 0.91732759 0.36372472
0.23474756 0.93362075 0.85940925
position of ions in cartesian coordinates (Angst):
0.77676052 0.78926541 5.77440187
2.38827972 2.52490246 22.97720773
0.77676052 0.78926541 15.17116011
2.34287055 2.35537544 13.60505164
0.77676052 0.78926541 12.03894345
2.34287055 2.35537544 16.73726830
1.32306796 0.24609759 21.97718619
2.34287055 2.35537544 7.34060018
0.77676052 0.78926541 8.90672679
2.34287055 2.35537544 19.86948496
0.77676052 0.78926541 18.30337677
2.34287055 2.35537544 10.47283498
0.77676052 3.92148547 5.77440187
2.06689309 5.24324494 23.11896953
0.77676052 3.92148547 15.17116011
2.34287055 5.48759541 13.60505164
0.77676052 3.92148547 12.03894345
2.34287055 5.48759541 16.73726830
0.23980333 3.50609775 21.59473342
2.34287055 5.48759541 7.34060018
0.77676052 3.92148547 8.90672679
2.34287055 5.48759541 19.86948496
0.77676052 3.92148547 18.30337677
2.34287055 5.48759541 10.47283498
0.77676052 7.05370544 5.77440187
1.88742318 9.07923472 23.65958994
0.77676052 7.05370544 15.17116011
2.34287055 8.61981547 13.60505164
0.77676052 7.05370544 12.03894345
2.34287055 8.61981547 16.73726830
1.57248087 7.89451811 22.17010735
2.34287055 8.61981547 7.34060018
0.77676052 7.05370544 8.90672679
2.34287055 8.61981547 19.86948496
0.77676052 7.05370544 18.30337677
2.34287055 8.61981547 10.47283498
3.90898058 0.78926541 5.77440187
5.37815242 2.30545860 22.90198466
3.90898058 0.78926541 15.17116011
5.47509052 2.35537544 13.60505164
3.90898058 0.78926541 12.03894345
5.47509052 2.35537544 16.73726830
3.07507334 0.00237707 22.17794949
5.47509052 2.35537544 7.34060018
3.90898058 0.78926541 8.90672679
5.47509052 2.35537544 19.86948496
3.90898058 0.78926541 18.30337677
5.47509052 2.35537544 10.47283498
3.90898058 3.92148547 5.77440187
4.31734477 6.64735628 21.79265540
3.90898058 3.92148547 15.17116011
5.47509052 5.48759541 13.60505164
3.90898058 3.92148547 12.03894345
5.47509052 5.48759541 16.73726830
4.90379765 4.70214589 22.16148318
5.47509052 5.48759541 7.34060018
3.90898058 3.92148547 8.90672679
5.47509052 5.48759541 19.86948496
3.90898058 3.92148547 18.30337677
5.47509052 5.48759541 10.47283498
3.90898058 7.05370544 5.77440187
5.72136561 8.90625348 23.10878188
3.90898058 7.05370544 15.17116011
5.47509052 8.61981547 13.60505164
3.90898058 7.05370544 12.03894345
5.47509052 8.61981547 16.73726830
6.44890060 4.50483783 22.59311231
5.47509052 8.61981547 7.34060018
3.90898058 7.05370544 8.90672679
5.47509052 8.61981547 19.86948496
3.90898058 7.05370544 18.30337677
5.47509052 8.61981547 10.47283498
7.04120055 0.78926541 5.77440187
8.75228000 2.19230045 22.58471100
7.04120055 0.78926541 15.17116011
8.60731058 2.35537544 13.60505164
7.04120055 0.78926541 12.03894345
8.60731058 2.35537544 16.73726830
7.44638547 1.30168435 21.59883618
8.60731058 2.35537544 7.34060018
7.04120055 0.78926541 8.90672679
8.60731058 2.35537544 19.86948496
7.04120055 0.78926541 18.30337677
8.60731058 2.35537544 10.47283498
7.04120055 3.92148547 5.77440187
8.64557773 5.59041366 22.90377388
7.04120055 3.92148547 15.17116011
8.60731058 5.48759541 13.60505164
7.04120055 3.92148547 12.03894345
8.60731058 5.48759541 16.73726830
6.19057495 4.72183715 22.03088080
8.60731058 5.48759541 7.34060018
7.04120055 3.92148547 8.90672679
8.60731058 5.48759541 19.86948496
7.04120055 3.92148547 18.30337677
8.60731058 5.48759541 10.47283498
7.04120055 7.05370544 5.77440187
8.42875121 8.56540552 22.97989962
7.04120055 7.05370544 15.17116011
8.60731058 8.61981547 13.60505164
7.04120055 7.05370544 12.03894345
8.60731058 8.61981547 16.73726830
6.28212793 6.15415623 22.13102591
8.60731058 8.61981547 7.34060018
7.04120055 7.05370544 8.90672679
8.60731058 8.61981547 19.86948496
7.04120055 7.05370544 18.30337677
8.60731058 8.61981547 10.47283498
2.20584301 8.77291676 24.74522836
--------------------------------------------------------------------------------------------------------
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 436006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22853. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1203
Maximum index for augmentation-charges 622 (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 0.0472: real time 0.0472
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2292: real time 0.2291
SETDIJ: cpu time 0.0889: real time 0.0888
EDDAV: cpu time 166.9141: real time 167.0637
DOS: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 167.2389: real time 167.3885
eigenvalue-minimisations : 9896
total energy-change (2. order) : 0.1480735E+05 (-0.7176398E+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 = 476972.45267370
-Hartree energ DENC = -669428.96421548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7304.91701486
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00537913
eigenvalues EBANDS = -13586.60313952
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14807.34841637 eV
energy without entropy = 14807.34303724 energy(sigma->0) = 14807.34662332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 137.6238: real time 137.7430
DOS: cpu time 0.0350: real time 0.0350
--------------------------------------------
LOOP: cpu time 137.6593: real time 137.7785
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1398479E+05 (-0.1348721E+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 = 476972.45267370
-Hartree energ DENC = -669428.96421548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7304.91701486
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02381498
eigenvalues EBANDS = -27571.36093179
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 822.56142999 eV
energy without entropy = 822.58524497 energy(sigma->0) = 822.56936831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 159.9085: real time 159.9651
DOS: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 159.9163: real time 159.9730
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.7115476E+03 (-0.6773986E+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 = 476972.45267370
-Hartree energ DENC = -669428.96421548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7304.91701486
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.11335708
eigenvalues EBANDS = -28282.81903765
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 111.01378203 eV
energy without entropy = 111.12713910 energy(sigma->0) = 111.05156772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 144.8004: real time 144.8549
DOS: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 144.8068: real time 144.8613
eigenvalue-minimisations : 9272
total energy-change (2. order) :-0.3000080E+02 (-0.2888651E+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 = 476972.45267370
-Hartree energ DENC = -669428.96421548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7304.91701486
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.12123153
eigenvalues EBANDS = -28312.81196570
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.01297952 eV
energy without entropy = 81.13421105 energy(sigma->0) = 81.05339003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 155.7269: real time 155.7859
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7328: real time 0.7426
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 156.4735: real time 156.5423
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.1589457E+01 (-0.1557701E+01)
number of electron 1526.0004354 magnetization
augmentation part 266.1522441 magnetization
Broyden mixing:
rms(total) = 0.16488E+03 rms(broyden)= 0.16488E+03
rms(prec ) = 0.16494E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -669428.96421548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7304.91701486
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.11096980
eigenvalues EBANDS = -28314.41168444
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.42352252 eV
energy without entropy = 79.53449232 energy(sigma->0) = 79.46051245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2699: real time 0.2699
SETDIJ: cpu time 0.0872: real time 0.0872
EDDAV: cpu time 160.6023: real time 160.6631
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8986: real time 0.9077
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 161.8745: real time 161.9444
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.1247011E+04 (-0.6918135E+03)
number of electron 1526.0007830 magnetization
augmentation part 284.4523660 magnetization
Broyden mixing:
rms(total) = 0.28182E+02 rms(broyden)= 0.28175E+02
rms(prec ) = 0.49975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -671376.66481697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7238.53589406
PAW double counting = 360198.90261171 -358461.44555801
entropy T*S EENTRO = 0.04210150
eigenvalues EBANDS = -27325.88285801
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1167.58794147 eV
energy without entropy = -1167.63004297 energy(sigma->0) = -1167.60197530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2195: real time 0.2195
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 167.2810: real time 167.3484
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.8276: real time 0.8375
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 168.4199: real time 168.4971
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6730641E+05 (-0.8275916E+05)
number of electron 1526.0005996 magnetization
augmentation part 271.4110959 magnetization
Broyden mixing:
rms(total) = 0.27340E+03 rms(broyden)= 0.27340E+03
rms(prec ) = 0.30788E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4851
0.9594 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -664388.94301614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7242.77554564
PAW double counting = 385883.94698270 -384127.95740796
entropy T*S EENTRO = -0.01630605
eigenvalues EBANDS = -101642.73238044
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68474.00189801 eV
energy without entropy = -68473.98559196 energy(sigma->0) = -68473.99646266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2173
SETDIJ: cpu time 0.0874: real time 0.0876
EDDAV: cpu time 161.0508: real time 161.1297
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6736: real time 0.6876
MIXING: cpu time 0.0129: real time 0.0128
--------------------------------------------
LOOP: cpu time 162.0475: real time 162.1406
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.1586009E+05 (-0.3833872E+04)
number of electron 1526.0006467 magnetization
augmentation part 286.1047417 magnetization
Broyden mixing:
rms(total) = 0.34276E+03 rms(broyden)= 0.34276E+03
rms(prec ) = 0.37159E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3449
0.9553 0.0397 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -661489.17967273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.46363284
PAW double counting = 422243.50936420 -420535.82619904
entropy T*S EENTRO = 0.00603137
eigenvalues EBANDS = -88608.80514464
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52613.90730375 eV
energy without entropy = -52613.91333512 energy(sigma->0) = -52613.90931421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2241: real time 0.2242
SETDIJ: cpu time 0.0774: real time 0.0774
EDDAV: cpu time 175.2033: real time 175.3048
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7838: real time 0.7936
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 176.3062: real time 176.4176
eigenvalue-minimisations : 10792
total energy-change (2. order) : 0.6619781E+04 (-0.5624730E+03)
number of electron 1526.0006629 magnetization
augmentation part 289.3769380 magnetization
Broyden mixing:
rms(total) = 0.35828E+03 rms(broyden)= 0.35828E+03
rms(prec ) = 0.38510E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
0.9618 0.1483 0.1210 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -658317.53946074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7197.40415283
PAW double counting = 426153.84870566 -424495.66833912
entropy T*S EENTRO = 0.00422851
eigenvalues EBANDS = -85091.10040047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45994.12642909 eV
energy without entropy = -45994.13065760 energy(sigma->0) = -45994.12783860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2261: real time 0.2260
SETDIJ: cpu time 0.1087: real time 0.1087
EDDAV: cpu time 164.3310: real time 164.4167
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7174: real time 0.7324
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 165.4012: real time 165.5018
eigenvalue-minimisations : 9928
total energy-change (2. order) : 0.8751397E+04 (-0.8365699E+02)
number of electron 1526.0006410 magnetization
augmentation part 286.9357522 magnetization
Broyden mixing:
rms(total) = 0.35273E+03 rms(broyden)= 0.35273E+03
rms(prec ) = 0.37837E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
0.9748 0.2428 0.1797 0.1797 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -658246.08190650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.09586142
PAW double counting = 419617.74712915 -418002.10657002
entropy T*S EENTRO = -0.01018509
eigenvalues EBANDS = -76347.29795348
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37242.72894027 eV
energy without entropy = -37242.71875518 energy(sigma->0) = -37242.72554524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1890: real time 0.1889
SETDIJ: cpu time 0.0787: real time 0.0787
EDDAV: cpu time 174.5646: real time 174.6644
DOS: cpu time 0.0333: real time 0.0333
CHARGE: cpu time 0.6560: real time 0.6583
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 175.5355: real time 175.6377
eigenvalue-minimisations : 10512
total energy-change (2. order) : 0.8513900E+04 (-0.7661946E+02)
number of electron 1526.0006987 magnetization
augmentation part 294.0110712 magnetization
Broyden mixing:
rms(total) = 0.32052E+03 rms(broyden)= 0.32052E+03
rms(prec ) = 0.34542E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
1.1164 0.4513 0.3709 0.3709 0.2113 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -656485.28544094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.01168853
PAW double counting = 420745.26517334 -419166.08338726
entropy T*S EENTRO = 0.02521088
eigenvalues EBANDS = -69544.68640622
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28728.82847743 eV
energy without entropy = -28728.85368831 energy(sigma->0) = -28728.83688106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2066: real time 0.2066
SETDIJ: cpu time 0.0961: real time 0.0960
EDDAV: cpu time 186.2868: real time 186.3497
DOS: cpu time 0.0079: real time 0.0080
CHARGE: cpu time 0.8452: real time 0.8558
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 187.4548: real time 187.5283
eigenvalue-minimisations : 11480
total energy-change (2. order) : 0.2173524E+05 (-0.6941301E+04)
number of electron 1526.0007496 magnetization
augmentation part 322.9415837 magnetization
Broyden mixing:
rms(total) = 0.20219E+03 rms(broyden)= 0.20218E+03
rms(prec ) = 0.21581E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5122
1.4413 0.5029 0.4327 0.4327 0.2922 0.2922 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -661438.50670301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7170.37754932
PAW double counting = 463339.92366296 -461776.95381780
entropy T*S EENTRO = 0.01272600
eigenvalues EBANDS = -42847.36744283
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6993.58934112 eV
energy without entropy = -6993.60206712 energy(sigma->0) = -6993.59358312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2002: real time 0.2003
SETDIJ: cpu time 0.0720: real time 0.0719
EDDAV: cpu time 151.2587: real time 151.3502
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6894: real time 0.7004
MIXING: cpu time 0.1099: real time 0.1099
--------------------------------------------
LOOP: cpu time 152.3349: real time 152.4376
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.5282417E+04 (-0.1701587E+04)
number of electron 1526.0007750 magnetization
augmentation part 311.6109099 magnetization
Broyden mixing:
rms(total) = 0.10582E+03 rms(broyden)= 0.10582E+03
rms(prec ) = 0.11441E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5074
1.6098 0.5113 0.4392 0.4392 0.3161 0.3161 0.2138 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -658619.20241509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7239.34008606
PAW double counting = 551558.05782164 -549936.42907767
entropy T*S EENTRO = -0.01141374
eigenvalues EBANDS = -40511.85180230
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1711.17211686 eV
energy without entropy = -1711.16070312 energy(sigma->0) = -1711.16831228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2624: real time 0.2623
SETDIJ: cpu time 0.0783: real time 0.0783
EDDAV: cpu time 151.5764: real time 151.6425
DOS: cpu time 0.0098: real time 0.0098
CHARGE: cpu time 0.6817: real time 0.6919
MIXING: cpu time 0.0180: real time 0.0181
--------------------------------------------
LOOP: cpu time 152.6280: real time 152.7043
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.1107022E+04 (-0.6901488E+03)
number of electron 1526.0006450 magnetization
augmentation part 293.3287297 magnetization
Broyden mixing:
rms(total) = 0.77565E+02 rms(broyden)= 0.77564E+02
rms(prec ) = 0.79897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
2.0291 0.5158 0.4478 0.4478 0.3575 0.3575 0.3816 0.2669 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -660610.26447829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7247.77912090
PAW double counting = 565358.98507083 -563699.00824204
entropy T*S EENTRO = -0.00425183
eigenvalues EBANDS = -37460.56230782
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -604.15040402 eV
energy without entropy = -604.14615219 energy(sigma->0) = -604.14898674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3622: real time 0.3621
SETDIJ: cpu time 0.0770: real time 0.0769
EDDAV: cpu time 157.9087: real time 157.9617
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7103: real time 0.7206
MIXING: cpu time 0.0158: real time 0.0159
--------------------------------------------
LOOP: cpu time 159.0792: real time 159.1425
eigenvalue-minimisations : 9816
total energy-change (2. order) : 0.1743849E+03 (-0.4118734E+03)
number of electron 1526.0005845 magnetization
augmentation part 283.6012339 magnetization
Broyden mixing:
rms(total) = 0.54033E+02 rms(broyden)= 0.54031E+02
rms(prec ) = 0.54848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
1.8381 0.5167 0.4499 0.4499 0.3661 0.3661 0.3354 0.3354 0.2475 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -658130.79731329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.30764241
PAW double counting = 613973.29226670 -612348.85579638
entropy T*S EENTRO = 0.01740984
eigenvalues EBANDS = -39706.65442669
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.76553316 eV
energy without entropy = -429.78294300 energy(sigma->0) = -429.77133644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2217: real time 0.2216
SETDIJ: cpu time 0.0716: real time 0.0716
EDDAV: cpu time 166.8216: real time 166.8649
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.0919: real time 1.1029
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 168.2274: real time 168.2817
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.4540048E+03 (-0.1388514E+03)
number of electron 1526.0005667 magnetization
augmentation part 291.7670282 magnetization
Broyden mixing:
rms(total) = 0.79981E+02 rms(broyden)= 0.79980E+02
rms(prec ) = 0.82769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5100
1.8778 0.5177 0.4752 0.4752 0.4341 0.4341 0.3566 0.3566 0.2446 0.2446
0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -659949.85228507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.98840620
PAW double counting = 590591.41448455 -588988.14673349
entropy T*S EENTRO = -0.08363803
eigenvalues EBANDS = -38310.01524804
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.77032964 eV
energy without entropy = -883.68669160 energy(sigma->0) = -883.74245029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1932: real time 0.1931
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 170.8140: real time 170.8580
DOS: cpu time 0.0045: real time 0.0046
CHARGE: cpu time 0.7504: real time 0.7629
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 171.8554: real time 171.9120
eigenvalue-minimisations : 10560
total energy-change (2. order) : 0.6863005E+02 (-0.7375554E+02)
number of electron 1526.0006757 magnetization
augmentation part 290.3205168 magnetization
Broyden mixing:
rms(total) = 0.76906E+02 rms(broyden)= 0.76905E+02
rms(prec ) = 0.79988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
1.8660 0.5180 0.4887 0.4887 0.5107 0.5107 0.3426 0.3426 0.2548 0.2548
0.1973 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -657345.94724691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.35475553
PAW double counting = 595647.38826953 -594052.31550662
entropy T*S EENTRO = -0.02007847
eigenvalues EBANDS = -40830.52515944
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -815.14028212 eV
energy without entropy = -815.12020366 energy(sigma->0) = -815.13358930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1980: real time 0.1980
SETDIJ: cpu time 0.0933: real time 0.0933
EDDAV: cpu time 163.6555: real time 163.7035
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7486: real time 0.7584
MIXING: cpu time 0.0173: real time 0.0173
--------------------------------------------
LOOP: cpu time 164.7178: real time 164.7756
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.3781556E+01 (-0.1263965E+02)
number of electron 1526.0006830 magnetization
augmentation part 292.2914800 magnetization
Broyden mixing:
rms(total) = 0.80662E+02 rms(broyden)= 0.80662E+02
rms(prec ) = 0.84283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
1.8678 0.5182 0.6096 0.6096 0.4435 0.4435 0.3260 0.3260 0.2381 0.2381
0.2613 0.2126 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -657867.91442175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7204.26897882
PAW double counting = 591489.04083108 -589892.67709933
entropy T*S EENTRO = -0.11206555
eigenvalues EBANDS = -40310.45274560
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -818.92183809 eV
energy without entropy = -818.80977254 energy(sigma->0) = -818.88448290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.3967: real time 0.3966
SETDIJ: cpu time 0.0693: real time 0.0693
EDDAV: cpu time 159.6159: real time 159.6691
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7456: real time 0.7550
MIXING: cpu time 0.1024: real time 0.1024
--------------------------------------------
LOOP: cpu time 160.9354: real time 160.9978
eigenvalue-minimisations : 10056
total energy-change (2. order) : 0.3985739E+02 (-0.1874217E+01)
number of electron 1526.0006810 magnetization
augmentation part 291.4108978 magnetization
Broyden mixing:
rms(total) = 0.80217E+02 rms(broyden)= 0.80217E+02
rms(prec ) = 0.83719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5319
1.9321 0.8982 0.8982 0.5185 0.4473 0.4473 0.3530 0.3530 0.3622 0.3622
0.2735 0.2529 0.1996 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -657845.75751579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.63505933
PAW double counting = 589582.33964775 -587983.31389135
entropy T*S EENTRO = -0.24158392
eigenvalues EBANDS = -40294.65085084
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -779.06445058 eV
energy without entropy = -778.82286666 energy(sigma->0) = -778.98392261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2108: real time 0.2108
SETDIJ: cpu time 0.0771: real time 0.0770
EDDAV: cpu time 152.9148: real time 152.9744
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.6646: real time 0.6763
MIXING: cpu time 0.0205: real time 0.0205
--------------------------------------------
LOOP: cpu time 153.8940: real time 153.9652
eigenvalue-minimisations : 9504
total energy-change (2. order) : 0.3042209E+01 (-0.7608453E+01)
number of electron 1526.0006875 magnetization
augmentation part 292.5401527 magnetization
Broyden mixing:
rms(total) = 0.78566E+02 rms(broyden)= 0.78566E+02
rms(prec ) = 0.83482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5781
1.9114 1.2637 1.2637 0.5186 0.4545 0.4545 0.4890 0.4890 0.3526 0.3526
0.2794 0.2794 0.2036 0.2087 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -658857.61087202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.24379899
PAW double counting = 601883.60773734 -600271.72083777
entropy T*S EENTRO = -0.06583673
eigenvalues EBANDS = -39295.40091612
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -776.02224207 eV
energy without entropy = -775.95640534 energy(sigma->0) = -776.00029649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2047: real time 0.2046
SETDIJ: cpu time 0.0814: real time 0.0814
EDDAV: cpu time 164.9429: real time 165.0353
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8259: real time 0.8355
MIXING: cpu time 0.1642: real time 0.1642
--------------------------------------------
LOOP: cpu time 166.2251: real time 166.3269
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.4037165E+03 (-0.1270068E+02)
number of electron 1526.0005682 magnetization
augmentation part 283.1173130 magnetization
Broyden mixing:
rms(total) = 0.66446E+02 rms(broyden)= 0.66445E+02
rms(prec ) = 0.68018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
1.9283 1.3640 1.3640 0.5186 0.4555 0.4555 0.4868 0.4868 0.3523 0.3523
0.2901 0.2771 0.2771 0.2017 0.2020 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -660507.41261540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.41972893
PAW double counting = 603256.97172644 -601616.26993123
entropy T*S EENTRO = -0.04884167
eigenvalues EBANDS = -37282.89050818
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.30575686 eV
energy without entropy = -372.25691519 energy(sigma->0) = -372.28947630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2027: real time 0.2027
SETDIJ: cpu time 0.0708: real time 0.0708
EDDAV: cpu time 157.9587: real time 158.0157
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7233: real time 0.7325
MIXING: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 158.9826: real time 159.0487
eigenvalue-minimisations : 9616
total energy-change (2. order) :-0.4613728E+02 (-0.5462547E+01)
number of electron 1526.0006257 magnetization
augmentation part 285.8504041 magnetization
Broyden mixing:
rms(total) = 0.68612E+02 rms(broyden)= 0.68612E+02
rms(prec ) = 0.71833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
1.9236 1.3721 1.3721 0.5186 0.4555 0.4555 0.4834 0.4834 0.3524 0.3524
0.2847 0.2754 0.2754 0.1991 0.2050 0.1489 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -660610.04461942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.47382083
PAW double counting = 609192.51781189 -607559.39183271
entropy T*S EENTRO = -0.21167067
eigenvalues EBANDS = -37216.71122802
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.44303385 eV
energy without entropy = -418.23136318 energy(sigma->0) = -418.37247696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2051: real time 0.2051
SETDIJ: cpu time 0.0881: real time 0.0881
EDDAV: cpu time 159.1555: real time 159.2154
DOS: cpu time 0.0089: real time 0.0089
CHARGE: cpu time 0.7476: real time 0.7573
MIXING: cpu time 0.0328: real time 0.0328
--------------------------------------------
LOOP: cpu time 160.2386: real time 160.3083
eigenvalue-minimisations : 9640
total energy-change (2. order) : 0.4275965E+02 (-0.1075727E+01)
number of electron 1526.0005986 magnetization
augmentation part 284.3808098 magnetization
Broyden mixing:
rms(total) = 0.67879E+02 rms(broyden)= 0.67879E+02
rms(prec ) = 0.70351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5745
1.9495 1.4575 1.4575 0.5186 0.5432 0.5432 0.4546 0.4546 0.4506 0.4506
0.3516 0.3516 0.2735 0.2735 0.2662 0.1974 0.1974 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -660768.74569975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.86385812
PAW double counting = 607053.52932289 -605418.06801174
entropy T*S EENTRO = 0.06875561
eigenvalues EBANDS = -37019.25628977
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.68338040 eV
energy without entropy = -375.75213600 energy(sigma->0) = -375.70629893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3405: real time 0.3405
SETDIJ: cpu time 0.0703: real time 0.0703
EDDAV: cpu time 150.8655: real time 150.9301
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7234: real time 0.7449
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 152.0271: real time 152.1130
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.1564132E+03 (-0.2238553E+01)
number of electron 1526.0006569 magnetization
augmentation part 288.6827232 magnetization
Broyden mixing:
rms(total) = 0.74967E+02 rms(broyden)= 0.74966E+02
rms(prec ) = 0.79197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.9283 1.5771 1.5771 0.5186 0.8006 0.8006 0.4545 0.4545 0.5122 0.5122
0.3502 0.3502 0.2872 0.2872 0.3033 0.2017 0.2017 0.1505 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -660513.30033572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.91150928
PAW double counting = 612121.78815741 -610497.70343016
entropy T*S EENTRO = 0.00069542
eigenvalues EBANDS = -37416.71787280
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.09659232 eV
energy without entropy = -532.09728775 energy(sigma->0) = -532.09682413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2256: real time 0.2256
SETDIJ: cpu time 0.0731: real time 0.0731
EDDAV: cpu time 155.5306: real time 155.5859
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.7400: real time 0.7495
MIXING: cpu time 0.0369: real time 0.0370
--------------------------------------------
LOOP: cpu time 156.6112: real time 156.6760
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.6133243E+02 (-0.2507596E+01)
number of electron 1526.0005999 magnetization
augmentation part 284.7725763 magnetization
Broyden mixing:
rms(total) = 0.81319E+02 rms(broyden)= 0.81319E+02
rms(prec ) = 0.83999E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
2.2766 1.4430 1.4430 1.1502 1.1502 0.5186 0.4548 0.4548 0.5420 0.5420
0.3487 0.3487 0.3667 0.3667 0.2901 0.2901 0.1993 0.2086 0.1505 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -660921.83862325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.98386513
PAW double counting = 624057.89844976 -622424.00416569
entropy T*S EENTRO = -0.00908986
eigenvalues EBANDS = -36967.71928467
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.76416433 eV
energy without entropy = -470.75507447 energy(sigma->0) = -470.76113438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2367: real time 0.2367
SETDIJ: cpu time 0.1473: real time 0.1473
EDDAV: cpu time 153.5183: real time 153.5839
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8507: real time 0.8605
MIXING: cpu time 0.0246: real time 0.0246
--------------------------------------------
LOOP: cpu time 154.7833: real time 154.8588
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.3128623E+03 (-0.7287722E+01)
number of electron 1526.0006748 magnetization
augmentation part 286.6698441 magnetization
Broyden mixing:
rms(total) = 0.10141E+03 rms(broyden)= 0.10141E+03
rms(prec ) = 0.10468E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
2.6059 1.3224 1.3224 1.1769 1.1769 0.5186 0.4549 0.4549 0.5849 0.5849
0.3485 0.3485 0.3917 0.3917 0.2835 0.2835 0.2655 0.2006 0.2071 0.1505
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -659662.69322425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7232.63200448
PAW double counting = 665082.06995724 -663464.47630422
entropy T*S EENTRO = -0.08732506
eigenvalues EBANDS = -38529.99626153
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -783.62646910 eV
energy without entropy = -783.53914404 energy(sigma->0) = -783.59736074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1761: real time 0.1761
SETDIJ: cpu time 0.0719: real time 0.0719
EDDAV: cpu time 167.6701: real time 167.7445
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7532: real time 0.7684
MIXING: cpu time 0.0276: real time 0.0276
--------------------------------------------
LOOP: cpu time 168.7040: real time 168.7936
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.5739834E+02 (-0.2146440E+01)
number of electron 1526.0006708 magnetization
augmentation part 286.0971856 magnetization
Broyden mixing:
rms(total) = 0.10714E+03 rms(broyden)= 0.10714E+03
rms(prec ) = 0.11012E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.6389 1.3063 1.3063 1.1709 1.1709 0.5187 0.4550 0.4550 0.5895 0.5895
0.3484 0.3484 0.3851 0.3851 0.2825 0.2825 0.2580 0.2019 0.2058 0.1505
0.1675 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -659333.85311981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.54784493
PAW double counting = 680888.40876502 -679273.12105078
entropy T*S EENTRO = -0.05943506
eigenvalues EBANDS = -38917.87249733
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.02480878 eV
energy without entropy = -840.96537372 energy(sigma->0) = -841.00499710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2715: real time 0.2714
SETDIJ: cpu time 0.0762: real time 0.0762
EDDAV: cpu time 163.4425: real time 163.5090
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7648: real time 0.7746
MIXING: cpu time 0.0291: real time 0.0291
--------------------------------------------
LOOP: cpu time 164.5892: real time 164.6656
eigenvalue-minimisations : 9720
total energy-change (2. order) :-0.2110483E+01 (-0.1332942E+00)
number of electron 1526.0006709 magnetization
augmentation part 286.0765000 magnetization
Broyden mixing:
rms(total) = 0.10736E+03 rms(broyden)= 0.10736E+03
rms(prec ) = 0.11034E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5832
2.6577 1.3100 1.3100 1.1688 1.1688 0.5187 0.4549 0.4549 0.5875 0.5875
0.3485 0.3485 0.3884 0.3884 0.2826 0.2826 0.2604 0.2019 0.2058 0.1505
0.1658 0.0381 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -659322.07059592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.68636281
PAW double counting = 681312.02239573 -679696.68403085
entropy T*S EENTRO = -0.06021571
eigenvalues EBANDS = -38931.95389228
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.13529198 eV
energy without entropy = -843.07507627 energy(sigma->0) = -843.11522008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2549: real time 0.2549
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 167.1095: real time 167.1892
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7319: real time 0.7417
MIXING: cpu time 0.0330: real time 0.0330
--------------------------------------------
LOOP: cpu time 168.2147: real time 168.3043
eigenvalue-minimisations : 10056
total energy-change (2. order) :-0.8739913E+01 (-0.3747544E-01)
number of electron 1526.0006729 magnetization
augmentation part 286.2759812 magnetization
Broyden mixing:
rms(total) = 0.10763E+03 rms(broyden)= 0.10763E+03
rms(prec ) = 0.11069E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
2.7630 1.3299 1.3299 1.1684 1.1684 0.5186 0.4581 0.4549 0.4549 0.5890
0.5890 0.3491 0.3491 0.3994 0.3994 0.2826 0.2826 0.2545 0.2545 0.2592
0.2001 0.2070 0.1505 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -659330.12023451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.58084584
PAW double counting = 679814.89583723 -678199.34637687
entropy T*S EENTRO = -0.15707770
eigenvalues EBANDS = -38932.65288353
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.87520529 eV
energy without entropy = -851.71812759 energy(sigma->0) = -851.82284606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.3513: real time 0.3512
SETDIJ: cpu time 0.0703: real time 0.0703
EDDAV: cpu time 161.7643: real time 161.8340
DOS: cpu time 0.0083: real time 0.0083
CHARGE: cpu time 0.8364: real time 0.8462
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 163.0655: real time 163.1449
eigenvalue-minimisations : 9568
total energy-change (2. order) : 0.2542473E+01 (-0.7163311E-01)
number of electron 1526.0006737 magnetization
augmentation part 286.2900884 magnetization
Broyden mixing:
rms(total) = 0.10849E+03 rms(broyden)= 0.10849E+03
rms(prec ) = 0.11158E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
2.7042 1.2454 1.3663 1.3663 1.1985 1.1985 0.5187 0.6755 0.6755 0.4548
0.4548 0.4317 0.4317 0.3493 0.3493 0.3180 0.3180 0.2806 0.2806 0.2929
0.2299 0.1991 0.2090 0.1505 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -659357.08843340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.73070806
PAW double counting = 680222.39868316 -678606.70575286
entropy T*S EENTRO = -0.19006637
eigenvalues EBANDS = -38903.40255510
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -849.33273227 eV
energy without entropy = -849.14266590 energy(sigma->0) = -849.26937681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2183
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 160.2555: real time 160.3248
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7327: real time 0.7440
MIXING: cpu time 0.0427: real time 0.0427
--------------------------------------------
LOOP: cpu time 161.3422: real time 161.4227
eigenvalue-minimisations : 9424
total energy-change (2. order) : 0.4064163E+02 (-0.1826545E+01)
number of electron 1526.0006835 magnetization
augmentation part 288.0073400 magnetization
Broyden mixing:
rms(total) = 0.10516E+03 rms(broyden)= 0.10516E+03
rms(prec ) = 0.10871E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.4933 2.0147 1.3715 1.3715 1.2586 1.2586 0.5187 0.7469 0.7469 0.4547
0.4547 0.4583 0.4583 0.3487 0.3487 0.3105 0.3105 0.3358 0.2864 0.2864
0.1505 0.2458 0.1998 0.2092 0.2208 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -660004.55435263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7229.73859811
PAW double counting = 664412.94451381 -662799.98825442
entropy T*S EENTRO = -0.06125427
eigenvalues EBANDS = -38205.69503357
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -808.69109872 eV
energy without entropy = -808.62984445 energy(sigma->0) = -808.67068063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2520: real time 0.2520
SETDIJ: cpu time 0.0785: real time 0.0785
EDDAV: cpu time 162.7579: real time 162.8201
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.8221: real time 0.8319
MIXING: cpu time 0.0351: real time 0.0351
--------------------------------------------
LOOP: cpu time 163.9523: real time 164.0244
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.2532214E+03 (-0.9965125E+01)
number of electron 1526.0006785 magnetization
augmentation part 288.5058324 magnetization
Broyden mixing:
rms(total) = 0.88109E+02 rms(broyden)= 0.88109E+02
rms(prec ) = 0.92158E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
2.5891 1.4186 1.3559 1.3559 1.2231 1.2231 0.5187 0.7575 0.7575 0.4547
0.4547 0.3702 0.4636 0.4636 0.3489 0.3489 0.3414 0.3032 0.3032 0.2865
0.2865 0.2654 0.2185 0.1995 0.2095 0.1505 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -662153.39892414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.02654319
PAW double counting = 632547.72802866 -630927.26399434
entropy T*S EENTRO = 0.11072837
eigenvalues EBANDS = -35801.59678377
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -555.46971778 eV
energy without entropy = -555.58044616 energy(sigma->0) = -555.50662724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2259: real time 0.2259
SETDIJ: cpu time 0.1042: real time 0.1042
EDDAV: cpu time 158.8180: real time 158.8892
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.9513: real time 0.9762
MIXING: cpu time 0.0426: real time 0.0426
--------------------------------------------
LOOP: cpu time 160.1471: real time 160.2432
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.2034390E+03 (-0.2759594E+01)
number of electron 1526.0006974 magnetization
augmentation part 289.4465820 magnetization
Broyden mixing:
rms(total) = 0.97358E+02 rms(broyden)= 0.97358E+02
rms(prec ) = 0.10159E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
2.6000 1.5694 1.3587 1.3587 1.2141 1.2141 0.5187 0.7324 0.7324 0.4548
0.4548 0.4618 0.4618 0.3017 0.3017 0.3490 0.3490 0.3089 0.3089 0.3427
0.2855 0.2855 0.2596 0.1505 0.1995 0.2090 0.2182 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -661264.30473033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.17348943
PAW double counting = 646733.59734706 -645118.36695336
entropy T*S EENTRO = 0.07573806
eigenvalues EBANDS = -36892.00831456
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.90873946 eV
energy without entropy = -758.98447752 energy(sigma->0) = -758.93398548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1863: real time 0.1863
SETDIJ: cpu time 0.2098: real time 0.2098
EDDAV: cpu time 159.0458: real time 159.1275
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7460: real time 0.7560
MIXING: cpu time 0.0432: real time 0.0432
--------------------------------------------
LOOP: cpu time 160.2369: real time 160.3285
eigenvalue-minimisations : 9440
total energy-change (2. order) : 0.3252222E+02 (-0.2222844E+00)
number of electron 1526.0006963 magnetization
augmentation part 289.3315806 magnetization
Broyden mixing:
rms(total) = 0.96058E+02 rms(broyden)= 0.96058E+02
rms(prec ) = 0.10026E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
2.6029 1.4750 1.3582 1.3582 1.2125 1.2125 0.5187 0.7392 0.7392 0.5015
0.4547 0.4547 0.4603 0.4603 0.3491 0.3491 0.2688 0.2688 0.3116 0.3116
0.3390 0.2852 0.2852 0.2560 0.1505 0.1995 0.2087 0.2166 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -661354.44268733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7222.65648934
PAW double counting = 644853.85241833 -643238.52552490
entropy T*S EENTRO = 0.12050873
eigenvalues EBANDS = -36768.97240702
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -726.38651861 eV
energy without entropy = -726.50702735 energy(sigma->0) = -726.42668819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1905: real time 0.1905
SETDIJ: cpu time 0.0769: real time 0.0769
EDDAV: cpu time 161.0688: real time 161.1328
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7129: real time 0.7231
MIXING: cpu time 0.0427: real time 0.0427
--------------------------------------------
LOOP: cpu time 162.0977: real time 162.1718
eigenvalue-minimisations : 9744
total energy-change (2. order) :-0.3120705E+01 (-0.2123066E-01)
number of electron 1526.0006969 magnetization
augmentation part 289.3779823 magnetization
Broyden mixing:
rms(total) = 0.96157E+02 rms(broyden)= 0.96157E+02
rms(prec ) = 0.10037E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
2.5887 1.3174 1.3580 1.3580 1.2115 1.2115 0.8715 0.5187 0.7405 0.7405
0.4547 0.4547 0.4605 0.4605 0.3642 0.3642 0.3492 0.3492 0.3091 0.3091
0.3400 0.2853 0.2853 0.2574 0.2180 0.2090 0.1995 0.1505 0.1763 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -661353.13208094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7222.63904577
PAW double counting = 644996.98353969 -643381.57060684
entropy T*S EENTRO = 0.12042010
eigenvalues EBANDS = -36773.47222573
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -729.50722370 eV
energy without entropy = -729.62764380 energy(sigma->0) = -729.54736374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2032: real time 0.2031
SETDIJ: cpu time 0.2281: real time 0.2281
EDDAV: cpu time 160.2805: real time 160.3496
DOS: cpu time 0.0083: real time 0.0083
CHARGE: cpu time 0.7179: real time 0.7265
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 161.4844: real time 161.5619
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.6221095E+01 (-0.2773304E-01)
number of electron 1526.0006987 magnetization
augmentation part 289.4008601 magnetization
Broyden mixing:
rms(total) = 0.96534E+02 rms(broyden)= 0.96534E+02
rms(prec ) = 0.10077E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
2.5774 1.9015 1.3603 1.3603 1.2200 1.2200 0.8448 0.8448 0.5187 0.7383
0.7383 0.4547 0.4547 0.4473 0.4473 0.4063 0.4063 0.3491 0.3491 0.3100
0.3100 0.3400 0.2847 0.2847 0.2562 0.1505 0.2241 0.1995 0.2094 0.1764
0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -661341.72842558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7222.73431402
PAW double counting = 644488.20018079 -642871.95352870
entropy T*S EENTRO = 0.12586102
eigenvalues EBANDS = -36792.03140421
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -735.72831843 eV
energy without entropy = -735.85417945 energy(sigma->0) = -735.77027210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2183
SETDIJ: cpu time 0.0719: real time 0.0719
EDDAV: cpu time 150.3368: real time 150.4207
DOS: cpu time 0.0073: real time 0.0073
CHARGE: cpu time 0.8333: real time 0.8432
MIXING: cpu time 0.0556: real time 0.0556
--------------------------------------------
LOOP: cpu time 151.5238: real time 151.6175
eigenvalue-minimisations : 8584
total energy-change (2. order) : 0.6611389E+02 (-0.3376279E+00)
number of electron 1526.0006941 magnetization
augmentation part 289.2389283 magnetization
Broyden mixing:
rms(total) = 0.93097E+02 rms(broyden)= 0.93097E+02
rms(prec ) = 0.97293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
2.6455 2.4309 1.3624 1.3624 1.2528 1.2528 1.2520 1.2520 0.5187 0.7416
0.7416 0.4547 0.4547 0.5125 0.5125 0.4660 0.4660 0.3490 0.3490 0.3511
0.3033 0.3033 0.2849 0.2849 0.2705 0.1505 0.1764 0.1995 0.2141 0.2137
0.2098 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -661675.76397691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7221.02329257
PAW double counting = 640637.24498759 -639023.32145504
entropy T*S EENTRO = 0.14135942
eigenvalues EBANDS = -36387.86332459
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -669.61443273 eV
energy without entropy = -669.75579215 energy(sigma->0) = -669.66155254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2836: real time 0.2836
SETDIJ: cpu time 0.1886: real time 0.1886
EDDAV: cpu time 146.6934: real time 146.7711
DOS: cpu time 0.0460: real time 0.0460
CHARGE: cpu time 0.7260: real time 0.7288
MIXING: cpu time 0.0454: real time 0.0454
--------------------------------------------
LOOP: cpu time 147.9836: real time 148.0641
eigenvalue-minimisations : 8752
total energy-change (2. order) : 0.2555992E+03 (-0.3206898E+01)
number of electron 1526.0006644 magnetization
augmentation part 287.2621135 magnetization
Broyden mixing:
rms(total) = 0.79655E+02 rms(broyden)= 0.79655E+02
rms(prec ) = 0.83318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
3.4100 2.1651 1.4314 1.4314 1.3780 1.3780 1.3935 1.3935 0.5187 0.6898
0.6898 0.4547 0.4547 0.5749 0.5749 0.4684 0.4684 0.3490 0.3490 0.3753
0.2974 0.2974 0.3014 0.3014 0.2826 0.2826 0.2513 0.1505 0.1764 0.2208
0.2088 0.1995 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -662816.39195208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.97137415
PAW double counting = 624477.77962059 -622865.31183484
entropy T*S EENTRO = 0.01435838
eigenvalues EBANDS = -34986.00146622
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01521577 eV
energy without entropy = -414.02957414 energy(sigma->0) = -414.02000189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.4792: real time 0.4792
SETDIJ: cpu time 0.1901: real time 0.1901
EDDAV: cpu time 132.6927: real time 132.7547
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6470: real time 0.6562
MIXING: cpu time 0.0618: real time 0.0618
--------------------------------------------
LOOP: cpu time 134.0760: real time 134.1471
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.3304168E+03 (-0.1116699E+02)
number of electron 1526.0005697 magnetization
augmentation part 282.6410870 magnetization
Broyden mixing:
rms(total) = 0.59214E+02 rms(broyden)= 0.59213E+02
rms(prec ) = 0.61391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
3.3698 2.1763 1.4266 1.4266 1.3749 1.3749 1.3862 1.3862 0.5187 0.6936
0.6936 0.4547 0.4547 0.5751 0.5751 0.4678 0.4678 0.3490 0.3490 0.3774
0.0303 0.2977 0.2977 0.2988 0.2988 0.2822 0.2822 0.2518 0.1505 0.1764
0.2206 0.2088 0.1995 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -664888.24838785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.03621540
PAW double counting = 603109.52923219 -601494.12021087
entropy T*S EENTRO = -0.02361261
eigenvalues EBANDS = -32581.69630967
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.59838916 eV
energy without entropy = -83.57477655 energy(sigma->0) = -83.59051829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.3104: real time 0.3104
SETDIJ: cpu time 0.2152: real time 0.2152
EDDAV: cpu time 125.2179: real time 125.2809
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6592: real time 0.6685
MIXING: cpu time 0.0473: real time 0.0473
--------------------------------------------
LOOP: cpu time 126.4547: real time 126.5269
eigenvalue-minimisations : 9816
total energy-change (2. order) : 0.3901036E+02 (-0.1813357E+01)
number of electron 1526.0005681 magnetization
augmentation part 282.6997289 magnetization
Broyden mixing:
rms(total) = 0.54114E+02 rms(broyden)= 0.54114E+02
rms(prec ) = 0.56390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
3.3897 2.1420 1.4146 1.4146 1.3734 1.3734 1.3912 1.3912 0.5187 0.6720
0.6720 0.4547 0.4547 0.5792 0.5792 0.4694 0.4694 0.3490 0.3490 0.2337
0.2337 0.3772 0.2984 0.2984 0.2927 0.2927 0.2798 0.2798 0.2551 0.1505
0.1764 0.2200 0.2088 0.1995 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -665286.14796594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.29521550
PAW double counting = 600256.11701038 -598642.64700696
entropy T*S EENTRO = -0.09538863
eigenvalues EBANDS = -32140.03457715
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.58802856 eV
energy without entropy = -44.49263993 energy(sigma->0) = -44.55623235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1845: real time 0.1844
SETDIJ: cpu time 0.0747: real time 0.0747
EDDAV: cpu time 122.1069: real time 122.1982
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6891: real time 0.6962
MIXING: cpu time 0.0504: real time 0.0504
--------------------------------------------
LOOP: cpu time 123.1107: real time 123.2091
eigenvalue-minimisations : 9752
total energy-change (2. order) : 0.1053363E+02 (-0.1444010E+00)
number of electron 1526.0005659 magnetization
augmentation part 282.5203123 magnetization
Broyden mixing:
rms(total) = 0.53073E+02 rms(broyden)= 0.53073E+02
rms(prec ) = 0.55287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
3.3660 2.1200 1.4615 1.4615 1.3748 1.3748 1.4033 1.4033 0.5187 0.5195
0.7051 0.7051 0.4547 0.4547 0.5795 0.5795 0.4712 0.4712 0.3488 0.3488
0.3646 0.3188 0.3188 0.3035 0.3035 0.2863 0.2863 0.2650 0.2650 0.2602
0.1505 0.1764 0.2192 0.2088 0.1995 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -665379.31814206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.21035024
PAW double counting = 598874.15967136 -597260.74885789
entropy T*S EENTRO = -0.13179098
eigenvalues EBANDS = -32036.15031350
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.05439859 eV
energy without entropy = -33.92260761 energy(sigma->0) = -34.01046827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1897: real time 0.1896
SETDIJ: cpu time 0.0906: real time 0.0906
EDDAV: cpu time 113.4525: real time 113.5326
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6100: real time 0.6183
MIXING: cpu time 0.0604: real time 0.0604
--------------------------------------------
LOOP: cpu time 114.4097: real time 114.4981
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.5296688E+01 (-0.2854626E-01)
number of electron 1526.0005677 magnetization
augmentation part 282.6495850 magnetization
Broyden mixing:
rms(total) = 0.53400E+02 rms(broyden)= 0.53400E+02
rms(prec ) = 0.55649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
3.5837 2.1376 1.3685 1.3685 1.3792 1.3792 1.3879 1.3879 0.5187 0.7804
0.7804 0.7059 0.7059 0.4547 0.4547 0.5625 0.5625 0.4759 0.4759 0.3489
0.3489 0.3615 0.3369 0.3369 0.2981 0.2981 0.2855 0.2855 0.1505 0.2598
0.2414 0.2414 0.1764 0.2184 0.2089 0.1995 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -665321.95456622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.96215103
PAW double counting = 599552.03017398 -597939.39296669
entropy T*S EENTRO = -0.12218148
eigenvalues EBANDS = -32097.79838168
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.35108681 eV
energy without entropy = -39.22890533 energy(sigma->0) = -39.31035965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2100: real time 0.2100
SETDIJ: cpu time 0.0796: real time 0.0796
EDDAV: cpu time 98.3163: real time 98.3770
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.5887: real time 0.5969
MIXING: cpu time 0.0591: real time 0.0591
--------------------------------------------
LOOP: cpu time 99.2586: real time 99.3274
eigenvalue-minimisations : 8016
total energy-change (2. order) : 0.4460923E+02 (-0.6506997E+00)
number of electron 1526.0005594 magnetization
augmentation part 282.0206611 magnetization
Broyden mixing:
rms(total) = 0.49801E+02 rms(broyden)= 0.49801E+02
rms(prec ) = 0.51823E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
3.7331 2.1093 1.3640 1.3640 1.3912 1.3912 1.3738 1.3738 1.1594 1.1594
0.5187 0.7405 0.7405 0.4547 0.4547 0.5599 0.5599 0.4732 0.4732 0.3489
0.3489 0.3921 0.3921 0.2990 0.2990 0.3385 0.2862 0.2862 0.2670 0.2551
0.2551 0.1505 0.2193 0.2088 0.1995 0.1764 0.1949 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -665757.70204438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.56112498
PAW double counting = 595396.54877243 -593781.48787306
entropy T*S EENTRO = -0.24559541
eigenvalues EBANDS = -31619.34092570
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.25814311 eV
energy without entropy = 5.50373852 energy(sigma->0) = 5.34000825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1654: real time 0.1654
SETDIJ: cpu time 0.0478: real time 0.0478
EDDAV: cpu time 110.2621: real time 110.3223
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.7371: real time 0.7462
MIXING: cpu time 0.0539: real time 0.0539
--------------------------------------------
LOOP: cpu time 111.2706: real time 111.3397
eigenvalue-minimisations : 9184
total energy-change (2. order) : 0.8124911E+01 (-0.4917341E+00)
number of electron 1526.0005610 magnetization
augmentation part 282.7038685 magnetization
Broyden mixing:
rms(total) = 0.47432E+02 rms(broyden)= 0.47432E+02
rms(prec ) = 0.49759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
3.8126 2.0724 1.4693 1.4693 1.3953 1.3953 1.3740 1.3740 1.2078 1.2078
0.5187 0.7446 0.7446 0.4547 0.4547 0.5680 0.5680 0.4749 0.4749 0.3489
0.3489 0.3895 0.3895 0.2992 0.2992 0.3422 0.2868 0.2868 0.2615 0.2615
0.2631 0.1505 0.1764 0.2191 0.2088 0.1995 0.1949 0.1733 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -665897.40323766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.77196514
PAW double counting = 592256.80101893 -590642.11060437
entropy T*S EENTRO = -0.02437004
eigenvalues EBANDS = -31469.57640193
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.38305432 eV
energy without entropy = 13.40742436 energy(sigma->0) = 13.39117767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1620: real time 0.1620
SETDIJ: cpu time 0.0473: real time 0.0473
EDDAV: cpu time 101.5239: real time 101.5958
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5777: real time 0.5839
MIXING: cpu time 0.0539: real time 0.0539
--------------------------------------------
LOOP: cpu time 102.3686: real time 102.4467
eigenvalue-minimisations : 8464
total energy-change (2. order) : 0.2643371E+02 (-0.3869604E+00)
number of electron 1526.0005568 magnetization
augmentation part 282.5134085 magnetization
Broyden mixing:
rms(total) = 0.44552E+02 rms(broyden)= 0.44552E+02
rms(prec ) = 0.46808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
3.9642 2.0112 1.5845 1.5845 1.3886 1.3886 1.3130 1.3130 1.3843 1.3843
0.5187 0.7323 0.7323 0.4547 0.4547 0.5870 0.5870 0.4880 0.4880 0.4187
0.4187 0.3490 0.3490 0.3509 0.3391 0.3391 0.2988 0.2988 0.2856 0.2856
0.2671 0.1505 0.2456 0.2456 0.1764 0.2188 0.2089 0.1995 0.1947 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -666190.44537025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.02797102
PAW double counting = 587933.20080582 -586317.95391895
entropy T*S EENTRO = -0.06254988
eigenvalues EBANDS = -31149.87486194
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.81676006 eV
energy without entropy = 39.87930993 energy(sigma->0) = 39.83761002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1563: real time 0.1563
SETDIJ: cpu time 0.0510: real time 0.0510
EDDAV: cpu time 95.7456: real time 95.8050
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5044: real time 0.5182
MIXING: cpu time 0.0679: real time 0.0678
--------------------------------------------
LOOP: cpu time 96.5293: real time 96.6024
eigenvalue-minimisations : 8904
total energy-change (2. order) : 0.2622213E+02 (-0.3470836E+00)
number of electron 1526.0005489 magnetization
augmentation part 281.7841244 magnetization
Broyden mixing:
rms(total) = 0.42810E+02 rms(broyden)= 0.42810E+02
rms(prec ) = 0.44667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
4.2083 2.0554 1.5847 1.5847 1.5881 1.5881 1.3708 1.3708 1.3868 1.3868
0.5187 0.7795 0.7795 0.4547 0.4547 0.6219 0.6219 0.5352 0.5352 0.4717
0.4717 0.3489 0.3489 0.3813 0.3813 0.2988 0.2988 0.3413 0.2855 0.2855
0.2725 0.2508 0.2508 0.1505 0.1764 0.2196 0.2089 0.1995 0.1949 0.1911
0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -666440.19599468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.64465225
PAW double counting = 584695.64757510 -583080.73290337
entropy T*S EENTRO = -0.23265324
eigenvalues EBANDS = -30874.01646550
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.03889480 eV
energy without entropy = 66.27154804 energy(sigma->0) = 66.11644588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1813: real time 0.1813
SETDIJ: cpu time 0.0638: real time 0.0638
EDDAV: cpu time 85.8333: real time 85.9035
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.5207: real time 0.5333
MIXING: cpu time 0.0684: real time 0.0684
--------------------------------------------
LOOP: cpu time 86.6735: real time 86.7563
eigenvalue-minimisations : 8800
total energy-change (2. order) : 0.4203622E+02 (-0.7553183E+00)
number of electron 1526.0005289 magnetization
augmentation part 280.7853966 magnetization
Broyden mixing:
rms(total) = 0.38982E+02 rms(broyden)= 0.38982E+02
rms(prec ) = 0.40407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
4.4741 1.9480 1.9480 1.4805 1.4805 1.7100 1.5058 1.5058 1.3386 1.3386
0.5187 0.8526 0.8526 0.7130 0.7130 0.4547 0.4547 0.5651 0.5651 0.4724
0.4724 0.3489 0.3489 0.3903 0.3903 0.2986 0.2986 0.3610 0.2849 0.2849
0.2992 0.2992 0.1505 0.2507 0.2277 0.2277 0.1764 0.2151 0.2089 0.1995
0.1951 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -666797.46964282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.68998573
PAW double counting = 583431.62106562 -581819.45017184
entropy T*S EENTRO = -0.20757280
eigenvalues EBANDS = -30472.03323515
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.07511298 eV
energy without entropy = 108.28268578 energy(sigma->0) = 108.14430392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1738: real time 0.1737
SETDIJ: cpu time 0.0640: real time 0.0640
EDDAV: cpu time 86.1154: real time 86.1869
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4418: real time 0.4522
MIXING: cpu time 0.0676: real time 0.0675
--------------------------------------------
LOOP: cpu time 86.8656: real time 86.9474
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.3183991E+02 (-0.9973878E+00)
number of electron 1526.0005119 magnetization
augmentation part 279.7046628 magnetization
Broyden mixing:
rms(total) = 0.35209E+02 rms(broyden)= 0.35209E+02
rms(prec ) = 0.36344E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
4.4742 1.9480 1.9480 1.7085 1.4806 1.4806 1.5063 1.5063 1.3386 1.3386
0.5187 0.8525 0.8525 0.7132 0.7132 0.4547 0.4547 0.5652 0.5652 0.4725
0.4725 0.3489 0.3489 0.3903 0.3903 0.0008 0.2986 0.2986 0.3610 0.2849
0.2849 0.2992 0.2992 0.1505 0.2507 0.2277 0.2277 0.1764 0.2151 0.2089
0.1995 0.1951 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -667247.49625467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.98407640
PAW double counting = 585404.52693178 -583795.31260325
entropy T*S EENTRO = -0.04275350
eigenvalues EBANDS = -29987.66906021
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 139.91502080 eV
energy without entropy = 139.95777429 energy(sigma->0) = 139.92927196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.2021: real time 0.2020
SETDIJ: cpu time 0.0658: real time 0.0658
EDDAV: cpu time 88.5737: real time 88.6444
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4984: real time 0.5091
MIXING: cpu time 0.0619: real time 0.0618
--------------------------------------------
LOOP: cpu time 89.4051: real time 89.4863
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.5280419E+01 (-0.1443015E+00)
number of electron 1526.0005106 magnetization
augmentation part 279.4819550 magnetization
Broyden mixing:
rms(total) = 0.34915E+02 rms(broyden)= 0.34915E+02
rms(prec ) = 0.35967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
4.5525 1.9869 1.9869 1.4699 1.4699 1.5684 1.5684 1.5444 1.3479 1.3479
0.5187 0.8809 0.8809 0.7437 0.7437 0.4547 0.4547 0.3529 0.5552 0.5552
0.4700 0.4700 0.3489 0.3489 0.4048 0.4048 0.3720 0.2987 0.2987 0.3020
0.3020 0.2851 0.2851 0.1505 0.2551 0.2354 0.2354 0.2188 0.1764 0.2089
0.1996 0.1941 0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -667308.08658838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.25514432
PAW double counting = 585196.30279814 -583586.87349455
entropy T*S EENTRO = -0.00772843
eigenvalues EBANDS = -29922.31937568
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.19543968 eV
energy without entropy = 145.20316810 energy(sigma->0) = 145.19801582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1589: real time 0.1589
SETDIJ: cpu time 0.0493: real time 0.0493
EDDAV: cpu time 84.4806: real time 84.5313
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5026: real time 0.5081
MIXING: cpu time 0.0589: real time 0.0589
--------------------------------------------
LOOP: cpu time 85.2538: real time 85.3099
eigenvalue-minimisations : 8960
total energy-change (2. order) : 0.1624621E+02 (-0.3448807E+00)
number of electron 1526.0005070 magnetization
augmentation part 279.2493134 magnetization
Broyden mixing:
rms(total) = 0.32389E+02 rms(broyden)= 0.32389E+02
rms(prec ) = 0.33407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
2.2961 2.2961 1.5129 1.5129 1.4247 1.4247 1.2660 1.0337 1.0337 0.7754
0.7754 0.4005 0.4005 0.7041 0.7041 0.6805 0.6805 0.5308 0.5308 0.4835
0.4835 0.4033 0.4033 0.0777 0.2948 0.2948 0.1764 0.1764 0.3330 0.3330
0.3334 0.2955 0.2955 0.1867 0.1867 0.1984 0.1984 0.2353 0.2225 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -667629.18654723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.58399538
PAW double counting = 584805.76518428 -583197.12800305
entropy T*S EENTRO = 0.03530977
eigenvalues EBANDS = -29583.55296992
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.44165348 eV
energy without entropy = 161.40634371 energy(sigma->0) = 161.42988355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1631: real time 0.1631
SETDIJ: cpu time 0.0522: real time 0.0522
EDDAV: cpu time 87.9034: real time 87.9563
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5003: real time 0.5102
MIXING: cpu time 0.0585: real time 0.0584
--------------------------------------------
LOOP: cpu time 88.6816: real time 88.7443
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.2602109E+02 (-0.3497428E+02)
number of electron 1526.0005226 magnetization
augmentation part 275.8647638 magnetization
Broyden mixing:
rms(total) = 0.11918E+02 rms(broyden)= 0.11916E+02
rms(prec ) = 0.14235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
2.2721 2.2721 1.5327 1.5327 1.4263 1.4263 1.2190 1.0332 1.0332 0.7894
0.7894 0.4682 0.4682 0.7666 0.7666 0.6220 0.6220 0.5221 0.5221 0.4902
0.4902 0.4114 0.4114 0.0283 0.2952 0.2952 0.1051 0.1765 0.1765 0.3371
0.3371 0.3326 0.2946 0.2946 0.2402 0.1839 0.1839 0.1981 0.1981 0.2228
0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670768.54947463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.79693471
PAW double counting = 596832.31714719 -595228.78715816
entropy T*S EENTRO = -0.04591079
eigenvalues EBANDS = -26416.19347488
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.46274769 eV
energy without entropy = 187.50865848 energy(sigma->0) = 187.47805128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1539: real time 0.1538
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 85.9760: real time 86.0238
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5439: real time 0.5528
MIXING: cpu time 0.0574: real time 0.0574
--------------------------------------------
LOOP: cpu time 86.7864: real time 86.8431
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.3781750E+01 (-0.8708769E+01)
number of electron 1526.0005160 magnetization
augmentation part 276.4081894 magnetization
Broyden mixing:
rms(total) = 0.11632E+02 rms(broyden)= 0.11632E+02
rms(prec ) = 0.13568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.2632 2.2632 1.5324 1.5324 1.4624 1.4624 1.0467 1.0467 1.1554 0.7829
0.7829 0.3028 0.7912 0.7912 0.3757 0.3757 0.6164 0.6164 0.5185 0.5185
0.4959 0.4959 0.4071 0.4071 0.0485 0.2976 0.2976 0.1685 0.1685 0.3365
0.3365 0.3346 0.1395 0.2942 0.2942 0.1729 0.1729 0.2407 0.1977 0.1977
0.2242 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670667.63312268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.38565899
PAW double counting = 598570.44616680 -596963.97565636
entropy T*S EENTRO = -0.21173672
eigenvalues EBANDS = -26523.25499611
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 183.68099818 eV
energy without entropy = 183.89273489 energy(sigma->0) = 183.75157708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1544: real time 0.1543
SETDIJ: cpu time 0.0574: real time 0.0573
EDDAV: cpu time 90.3131: real time 90.3581
DOS: cpu time 0.0031: real time 0.0030
CHARGE: cpu time 0.4986: real time 0.5090
MIXING: cpu time 0.0590: real time 0.0590
--------------------------------------------
LOOP: cpu time 91.0860: real time 91.1413
eigenvalue-minimisations : 10000
total energy-change (2. order) :-0.3413009E+01 (-0.4469922E+00)
number of electron 1526.0005154 magnetization
augmentation part 276.3307992 magnetization
Broyden mixing:
rms(total) = 0.11690E+02 rms(broyden)= 0.11690E+02
rms(prec ) = 0.13491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.2829 2.2829 1.5358 1.5358 1.4504 1.4504 1.0532 1.0532 1.1790 0.7872
0.7872 0.7785 0.7785 0.2221 0.2221 0.4026 0.4026 0.6109 0.6109 0.5343
0.5343 0.4910 0.4910 0.4026 0.4026 0.0404 0.2901 0.2901 0.1113 0.3523
0.3290 0.3182 0.3182 0.2011 0.2011 0.2772 0.2613 0.1887 0.1887 0.2201
0.2201 0.1964 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670720.88923076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.52197768
PAW double counting = 598842.42717907 -597239.21136759
entropy T*S EENTRO = -0.16867965
eigenvalues EBANDS = -26469.33657376
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 180.26798924 eV
energy without entropy = 180.43666889 energy(sigma->0) = 180.32421579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1552: real time 0.1551
SETDIJ: cpu time 0.0495: real time 0.0495
EDDAV: cpu time 85.1630: real time 85.2053
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4938: real time 0.5030
MIXING: cpu time 0.0630: real time 0.0630
--------------------------------------------
LOOP: cpu time 85.9281: real time 85.9795
eigenvalue-minimisations : 9312
total energy-change (2. order) : 0.4103618E+00 (-0.2908106E-01)
number of electron 1526.0005148 magnetization
augmentation part 276.3002332 magnetization
Broyden mixing:
rms(total) = 0.11638E+02 rms(broyden)= 0.11638E+02
rms(prec ) = 0.13415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
2.2882 2.2882 1.5449 1.5449 1.4553 1.4553 1.0130 1.0130 0.5689 1.0397
0.7939 0.7939 0.8109 0.8109 0.4694 0.4694 0.6405 0.6405 0.5230 0.5230
0.4858 0.4858 0.4171 0.4171 0.0514 0.1952 0.1952 0.2866 0.2866 0.3509
0.3177 0.3177 0.3203 0.1972 0.1972 0.1468 0.2811 0.2621 0.1713 0.1713
0.2199 0.2199 0.2010 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670723.05246840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.57304444
PAW double counting = 598865.35135061 -597261.84658223
entropy T*S EENTRO = -0.16204276
eigenvalues EBANDS = -26467.10963489
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 180.67835101 eV
energy without entropy = 180.84039377 energy(sigma->0) = 180.73236527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1570: real time 0.1570
SETDIJ: cpu time 0.0524: real time 0.0524
EDDAV: cpu time 88.4054: real time 88.4537
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4970: real time 0.5049
MIXING: cpu time 0.0611: real time 0.0610
--------------------------------------------
LOOP: cpu time 89.1762: real time 89.2323
eigenvalue-minimisations : 9896
total energy-change (2. order) :-0.7808041E+00 (-0.6418262E-01)
number of electron 1526.0005131 magnetization
augmentation part 276.2823230 magnetization
Broyden mixing:
rms(total) = 0.11729E+02 rms(broyden)= 0.11729E+02
rms(prec ) = 0.13330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
2.3779 2.0328 1.5952 1.5952 1.0994 1.0994 1.2031 1.1159 1.1159 0.7745
0.7745 0.6110 0.6110 0.6536 0.6536 0.6020 0.5688 0.5688 0.4940 0.4940
0.0387 0.4022 0.3770 0.3770 0.2223 0.2223 0.3297 0.3297 0.1849 0.1849
0.1375 0.1822 0.1822 0.2634 0.2379 0.2379 0.2172 0.2172 0.1956 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670732.45936555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.96300965
PAW double counting = 598740.48793987 -597138.44358161
entropy T*S EENTRO = -0.12098235
eigenvalues EBANDS = -26456.45415735
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.89754691 eV
energy without entropy = 180.01852926 energy(sigma->0) = 179.93787436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1740: real time 0.1740
SETDIJ: cpu time 0.0556: real time 0.0556
EDDAV: cpu time 88.4646: real time 88.5010
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5380: real time 0.5445
MIXING: cpu time 0.0411: real time 0.0410
--------------------------------------------
LOOP: cpu time 89.2771: real time 89.3199
eigenvalue-minimisations : 9864
total energy-change (2. order) : 0.2056110E+02 (-0.3093425E+01)
number of electron 1526.0004981 magnetization
augmentation part 276.6635219 magnetization
Broyden mixing:
rms(total) = 0.93759E+01 rms(broyden)= 0.93754E+01
rms(prec ) = 0.98681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
2.3898 2.0356 1.3301 1.3301 1.5991 1.5991 1.2377 1.1037 1.1037 0.7730
0.7730 0.5699 0.5699 0.7107 0.6510 0.6510 0.5570 0.5570 0.4275 0.4275
0.0476 0.3297 0.3297 0.2315 0.2315 0.3639 0.3639 0.3546 0.3186 0.3186
0.1230 0.1748 0.1748 0.2358 0.2358 0.2685 0.2178 0.2178 0.2209 0.1941
0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670550.54165796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7205.11162647
PAW double counting = 603049.79232267 -601438.47094840
entropy T*S EENTRO = 0.02898993
eigenvalues EBANDS = -26624.38637456
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 200.45864241 eV
energy without entropy = 200.42965247 energy(sigma->0) = 200.44897910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1431: real time 0.1430
SETDIJ: cpu time 0.0481: real time 0.0480
EDDAV: cpu time 72.3545: real time 72.3955
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.4346: real time 0.4463
MIXING: cpu time 0.0538: real time 0.0538
--------------------------------------------
LOOP: cpu time 73.0373: real time 73.0898
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1343699E+02 (-0.1350604E+01)
number of electron 1526.0004873 magnetization
augmentation part 276.3582927 magnetization
Broyden mixing:
rms(total) = 0.79782E+01 rms(broyden)= 0.79781E+01
rms(prec ) = 0.84072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.3894 2.0780 1.2807 1.2807 1.6581 1.5424 1.5424 1.1704 1.1704 0.9802
0.9802 0.6421 0.6421 0.6814 0.6224 0.6224 0.3919 0.3919 0.5202 0.5202
0.4497 0.4497 0.0507 0.4285 0.2296 0.2296 0.3620 0.3620 0.3297 0.3297
0.1275 0.1807 0.1807 0.2638 0.2337 0.2337 0.1934 0.1934 0.2233 0.2233
0.1963 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670489.94078307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.55696431
PAW double counting = 608459.38359096 -606838.08825826
entropy T*S EENTRO = -0.02644336
eigenvalues EBANDS = -26683.91412132
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.89563351 eV
energy without entropy = 213.92207687 energy(sigma->0) = 213.90444796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1699: real time 0.1699
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 61.4859: real time 61.5334
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.3601: real time 0.3723
MIXING: cpu time 0.0635: real time 0.0635
--------------------------------------------
LOOP: cpu time 62.1336: real time 62.1932
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.1457414E+02 (-0.1383993E+01)
number of electron 1526.0004791 magnetization
augmentation part 276.5245889 magnetization
Broyden mixing:
rms(total) = 0.68597E+01 rms(broyden)= 0.68594E+01
rms(prec ) = 0.72110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
2.3912 2.1140 1.2521 1.2521 1.5163 1.5163 1.7232 1.4008 1.4008 1.0296
1.0296 0.6356 0.6356 0.6594 0.6594 0.3870 0.3870 0.6101 0.5053 0.5053
0.5456 0.4325 0.4325 0.0372 0.3700 0.3700 0.2334 0.2334 0.3320 0.3320
0.1188 0.2568 0.2568 0.1726 0.1726 0.2729 0.2281 0.2281 0.2164 0.2164
0.1987 0.1987 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670251.69725839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.68243103
PAW double counting = 614408.53858945 -612780.61628589
entropy T*S EENTRO = -0.08220328
eigenvalues EBANDS = -26916.28018212
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.46977506 eV
energy without entropy = 228.55197834 energy(sigma->0) = 228.49717615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1730: real time 0.1730
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 40.1400: real time 40.1942
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3522: real time 0.3631
MIXING: cpu time 0.0574: real time 0.0574
--------------------------------------------
LOOP: cpu time 40.7788: real time 40.8439
eigenvalue-minimisations : 10024
total energy-change (2. order) : 0.1251732E+01 (-0.7262761E+00)
number of electron 1526.0004782 magnetization
augmentation part 276.4134412 magnetization
Broyden mixing:
rms(total) = 0.68749E+01 rms(broyden)= 0.68748E+01
rms(prec ) = 0.74516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
2.4074 2.1611 1.8200 1.8200 1.2329 1.2329 1.7211 1.3173 1.3173 0.9347
0.9347 0.7747 0.7747 0.4538 0.4538 0.6451 0.6451 0.4987 0.4987 0.5780
0.5780 0.0386 0.4506 0.4506 0.2359 0.2359 0.3746 0.3100 0.3100 0.3413
0.3413 0.1263 0.1788 0.1788 0.2906 0.2775 0.2142 0.2142 0.2275 0.2275
0.2034 0.2034 0.1974 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670222.62151580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.03776305
PAW double counting = 619626.81993693 -617998.91220862
entropy T*S EENTRO = -0.06718036
eigenvalues EBANDS = -26944.45997229
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.72150715 eV
energy without entropy = 229.78868751 energy(sigma->0) = 229.74390060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1453: real time 0.1452
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 33.2464: real time 33.2988
DOS: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 33.4393: real time 33.4918
eigenvalue-minimisations : 9552
total energy-change (2. order) : 0.3868369E+01 (-0.5495350E+00)
number of electron 1526.0004782 magnetization
augmentation part 276.4134412 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 476972.45267370
-Hartree energ DENC = -670103.18262789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.11432106
PAW double counting = 624163.23030660 -622534.36204548
entropy T*S EENTRO = -0.10575868
eigenvalues EBANDS = -27061.02900388
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.58987597 eV
energy without entropy = 233.69563466 energy(sigma->0) = 233.62512887
--------------------------------------------------------------------------------------------------------
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 -74.1651 7 -74.0252 8 -74.6214 9 -74.4002 10 -72.8750
11 -73.2352 12 -74.2347 13 -74.1488 14 -73.7730 15 -75.0319
16 -74.0371 17 -74.3594 18 -74.2678 19 -73.5104 20 -74.6237
21 -74.4090 22 -72.5695 23 -73.3285 24 -74.5137 25 -74.3083
26 -77.2535 27 -75.1222 28 -73.9150 29 -74.5336 30 -74.1902
31 -73.4951 32 -74.6508 33 -74.4320 34 -72.6718 35 -73.4550
36 -74.3958 37 -74.2718 38 -72.6160 39 -75.0760 40 -73.9336
41 -74.3098 42 -74.2132 43 -73.2243 44 -74.7132 45 -74.4683
46 -72.6830 47 -73.6587 48 -74.4318 49 -73.9233 50 -73.3529
51 -75.1276 52 -74.2450 53 -74.5040 54 -74.5403 55 -77.7678
56 -74.7493 57 -74.5131 58 -73.0449 59 -73.5857 60 -74.6719
61 -74.1244 62 -73.3258 63 -75.1449 64 -74.1249 65 -74.7215
66 -74.2952 67-106.0132 68 -74.7522 69 -74.5573 70 -72.6867
71 -73.9943 72 -74.5216 73 -74.3971 74 -74.1168 75 -75.1097
76 -73.6443 77 -74.3253 78 -74.1181 79 -73.4430 80 -74.7166
81 -74.4836 82 -72.7003 83 -73.4275 84 -74.2822 85 -74.0947
86 -72.8288 87 -75.0666 88 -74.0509 89 -74.5174 90 -74.2309
91-113.5427 92 -74.7096 93 -74.5295 94 -72.7104 95 -73.7300
96 -74.4594 97 -74.2781 98 -73.4393 99 -75.1872 100 -73.8965
101 -74.6717 102 -74.5095 103 -75.8472 104 -74.7157 105 -74.5499
106 -72.9160 107 -73.7053 108 -74.3831 109-108.3043
E-fermi : 7.5035 XC(G=0): -9.7264 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -76.8377 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 0.3133: real time 0.3224
FORLOC: cpu time 0.1326: real time 0.1326
FORNL : cpu time 2.7692: real time 2.7716
STRESS: cpu time 8.5112: real time 8.5217
FORCOR: cpu time 0.2622: real time 0.2622
FORHAR: cpu time 0.1442: real time 0.1441
MIXING: cpu time 0.0336: real time 0.0336
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.171E+02 -.561E+02 -.734E+04 0.250E-11 0.455E-12 -.155E-10 -.585E+01 -.166E+02 0.136E+03 -.106E+02 0.718E+02 0.720E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77676 0.78927 5.77440 -0.063022 -0.096238 0.925875
2.38828 2.52490 22.97721 1.550038 4.254355 1.373451
0.77676 0.78927 15.17116 -0.079916 -0.155852 0.354517
2.34287 2.35538 13.60505 0.190004 0.124440 0.382211
0.77676 0.78927 12.03894 -0.002589 -0.158270 -0.201005
2.34287 2.35538 16.73727 0.042424 0.018489 -0.786350
1.32307 0.24610 21.97719 -41.391078 40.583531 -27.872894
2.34287 2.35538 7.34060 -0.158137 -0.260451 -1.387405
0.77676 0.78927 8.90673 -0.043006 -0.018120 -0.591150
2.34287 2.35538 19.86948 0.678136 -0.539670 0.842666
0.77676 0.78927 18.30338 -0.128960 -0.219574 -1.264047
2.34287 2.35538 10.47283 0.105582 0.115384 -0.522471
0.77676 3.92149 5.77440 -0.059131 0.004192 0.996448
2.06689 5.24324 23.11897 -1.197139 0.232691 1.786115
0.77676 3.92149 15.17116 -0.007994 0.120795 0.167956
2.34287 5.48760 13.60505 0.170130 0.144401 0.164830
0.77676 3.92149 12.03894 -0.014268 0.349782 -0.234554
2.34287 5.48760 16.73727 0.212503 0.243604 -1.016653
0.23980 3.50610 21.59473 11.932793 15.756863 -6.398234
2.34287 5.48760 7.34060 -0.164129 0.185835 -1.140617
0.77676 3.92149 8.90673 -0.018402 0.125528 -0.321950
2.34287 5.48760 19.86948 -0.089369 -0.216195 2.023315
0.77676 3.92149 18.30338 -0.439586 -0.394835 -1.350739
2.34287 5.48760 10.47283 0.097938 0.097653 -0.373382
0.77676 7.05371 5.77440 -0.061720 0.118383 0.954758
1.88742 9.07923 23.65959 -112.556996 107.466081 -317.004046
0.77676 7.05371 15.17116 -0.271789 0.041874 0.072436
2.34287 8.61982 13.60505 0.205679 -0.231566 0.370101
0.77676 7.05371 12.03894 0.017874 -0.154497 -0.131075
2.34287 8.61982 16.73727 0.152344 -0.158111 -0.969111
1.57248 7.89452 22.17011 -9.827010 -53.375939 -10.236399
2.34287 8.61982 7.34060 -0.130040 0.082751 -1.556353
0.77676 7.05371 8.90673 -0.010258 -0.061475 -0.349644
2.34287 8.61982 19.86948 1.111208 -1.080657 -5.662670
0.77676 7.05371 18.30338 -0.380318 0.461510 -1.757158
2.34287 8.61982 10.47283 0.114415 -0.225070 -0.446727
3.90898 0.78927 5.77440 -0.022806 -0.102686 0.963881
5.37815 2.30546 22.90198 -3.239567 -7.588986 2.415101
3.90898 0.78927 15.17116 0.024564 0.034524 -0.008950
5.47509 2.35538 13.60505 -0.044490 0.125982 0.199179
3.90898 0.78927 12.03894 0.198619 -0.170285 -0.197864
5.47509 2.35538 16.73727 -0.024650 0.024140 -0.960924
3.07507 0.00238 22.17795 52.576580 9.522045 -10.584486
5.47509 2.35538 7.34060 0.116233 -0.272531 -1.166031
3.90898 0.78927 8.90673 0.122879 -0.042645 -0.430115
5.47509 2.35538 19.86948 -0.422350 0.790567 1.270525
3.90898 0.78927 18.30338 -0.385689 0.077884 -1.773610
5.47509 2.35538 10.47283 0.047798 0.096520 -0.476212
3.90898 3.92149 5.77440 -0.010790 0.008116 0.943258
4.31734 6.64736 21.79266 -16.064997 15.075892 -1.520952
3.90898 3.92149 15.17116 -0.190819 -0.186584 -0.129929
5.47509 5.48760 13.60505 -0.053405 0.096939 -0.090257
3.90898 3.92149 12.03894 0.150083 0.317835 -0.118993
5.47509 5.48760 16.73727 -0.076376 0.141477 -1.283327
4.90380 4.70215 22.16148 -352.367653 -14.243228 3.122819
5.47509 5.48760 7.34060 0.109836 0.217121 -0.926936
3.90898 3.92149 8.90673 0.103823 0.162482 -0.146249
5.47509 5.48760 19.86948 -0.633412 0.672707 -11.164802
3.90898 3.92149 18.30338 0.393451 0.254000 -1.744631
5.47509 5.48760 10.47283 -0.003448 0.100676 -0.441594
3.90898 7.05371 5.77440 -0.011038 0.123852 0.978931
5.72137 8.90625 23.10878 0.481508 1.322863 0.555457
3.90898 7.05371 15.17116 -0.184100 0.199794 -0.165864
5.47509 8.61982 13.60505 -0.087281 -0.184353 0.139295
3.90898 7.05371 12.03894 0.169916 -0.141268 -0.103328
5.47509 8.61982 16.73727 -0.155654 -0.227866 -1.051451
6.44890 4.50484 22.59311 1977.707592 -1647.617766 4125.754858
5.47509 8.61982 7.34060 0.105289 0.082679 -1.344900
3.90898 7.05371 8.90673 0.128816 -0.087350 -0.166611
5.47509 8.61982 19.86948 0.187716 0.078171 1.541665
3.90898 7.05371 18.30338 0.284230 -0.211509 -1.500322
5.47509 8.61982 10.47283 0.032591 -0.205679 -0.428348
7.04120 0.78927 5.77440 0.059760 -0.106485 0.976937
8.75228 2.19230 22.58471 3.309055 -2.954734 21.311802
7.04120 0.78927 15.17116 0.052474 -0.199366 0.176845
8.60731 2.35538 13.60505 -0.119755 0.080812 0.525981
7.04120 0.78927 12.03894 -0.235336 -0.146320 -0.234273
8.60731 2.35538 16.73727 -0.092312 0.037416 -0.791285
7.44639 1.30168 21.59884 -15.323436 -12.179470 -6.776431
8.60731 2.35538 7.34060 0.053181 -0.251531 -1.476796
7.04120 0.78927 8.90673 -0.116475 -0.028427 -0.462329
8.60731 2.35538 19.86948 -0.218786 0.067222 -4.179245
7.04120 0.78927 18.30338 0.613646 0.094599 -1.414985
8.60731 2.35538 10.47283 -0.148725 0.119388 -0.557613
7.04120 3.92149 5.77440 0.047796 0.006761 1.069939
8.64558 5.59041 22.90377 7.084753 3.451132 2.082546
7.04120 3.92149 15.17116 0.169504 -0.041037 0.019103
8.60731 5.48760 13.60505 -0.131639 0.089617 0.179064
7.04120 3.92149 12.03894 -0.186075 0.320688 -0.170154
8.60731 5.48760 16.73727 -0.063844 0.140369 -0.777644
6.19057 4.72184 22.03088 -1633.080587 1465.372041 -4110.132941
8.60731 5.48760 7.34060 0.045808 0.174992 -1.257822
7.04120 3.92149 8.90673 -0.115934 0.115517 -0.202038
8.60731 5.48760 19.86948 -0.843647 0.372178 1.240890
7.04120 3.92149 18.30338 -0.136883 0.337887 -1.405167
8.60731 5.48760 10.47283 -0.090006 0.067951 -0.415855
7.04120 7.05371 5.77440 0.055959 0.129113 1.031875
8.42875 8.56541 22.97990 -2.784073 -1.554110 0.954901
7.04120 7.05371 15.17116 0.409003 0.277093 -0.009697
8.60731 8.61982 13.60505 -0.151606 -0.217906 0.370136
7.04120 7.05371 12.03894 -0.186257 -0.114189 -0.061372
8.60731 8.61982 16.73727 -0.059316 -0.096378 -0.669149
6.28213 6.15416 22.13103 23.430935 182.416913 -4.956652
8.60731 8.61982 7.34060 0.027285 0.066308 -1.605116
7.04120 7.05371 8.90673 -0.150481 -0.044349 -0.217866
8.60731 8.61982 19.86948 0.401656 -0.598822 1.021835
7.04120 7.05371 18.30338 -0.009199 -0.248394 -1.617437
8.60731 8.61982 10.47283 -0.120877 -0.176230 -0.510417
2.20584 8.77292 24.74523 110.155226 -106.205401 380.142103
-----------------------------------------------------------------------------------
total drift: 0.717509 -0.897996 -1.190112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 233.5898759715 eV
energy without entropy= 233.6956346559 energy(sigma->0) = 233.62512887
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1597: real time 0.1596
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8137.4207: real time 8142.0043
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 2.151 5.891 3.873 11.915
2 2.129 5.874 2.613 10.616
3 2.181 6.010 3.924 12.115
4 2.169 5.994 2.962 11.125
5 2.171 5.989 3.255 11.415
6 2.173 5.994 3.301 11.468
7 2.246 6.163 4.689 13.098
8 2.178 5.998 3.565 11.741
9 2.173 6.001 3.366 11.540
10 2.133 5.903 2.441 10.476
11 2.172 5.971 3.122 11.265
12 2.170 5.996 3.320 11.486
13 2.145 5.884 3.590 11.619
14 2.156 5.856 3.899 11.911
15 2.181 6.012 3.926 12.120
16 2.171 5.999 3.114 11.284
17 2.175 5.998 3.458 11.631
18 2.171 5.994 3.289 11.454
19 2.184 5.987 3.816 11.987
20 2.179 6.000 3.572 11.750
21 2.174 6.003 3.392 11.569
22 2.127 5.891 2.134 10.152
23 2.166 5.969 3.093 11.229
24 2.174 6.005 3.479 11.658
25 2.149 5.890 3.756 11.794
26 2.345 6.474 5.823 14.642
27 2.182 6.011 3.949 12.142
28 2.170 5.996 3.039 11.206
29 2.177 6.001 3.538 11.715
30 2.173 5.995 3.293 11.461
31 2.233 6.079 4.052 12.365
32 2.179 6.000 3.567 11.746
33 2.173 6.003 3.395 11.572
34 2.159 5.947 2.755 10.861
35 2.174 5.965 3.172 11.312
36 2.172 6.000 3.405 11.577
37 2.147 5.885 3.699 11.731
38 2.155 5.856 2.985 10.995
39 2.181 6.006 3.930 12.116
40 2.170 5.995 3.038 11.203
41 2.173 5.991 3.372 11.536
42 2.170 5.989 3.240 11.398
43 2.230 6.073 3.956 12.259
44 2.179 5.998 3.606 11.783
45 2.173 6.000 3.394 11.567
46 2.133 5.904 2.399 10.436
47 2.174 5.959 3.234 11.367
48 2.172 5.999 3.426 11.598
49 2.141 5.879 3.384 11.404
50 2.188 5.973 3.303 11.464
51 2.179 6.005 3.933 12.118
52 2.172 5.999 3.194 11.365
53 2.175 5.997 3.488 11.659
54 2.168 5.986 3.325 11.479
55 2.429 6.476 5.208 14.114
56 2.179 6.001 3.633 11.813
57 2.174 6.003 3.428 11.605
58 2.163 5.944 3.052 11.159
59 2.172 5.955 3.154 11.281
60 2.175 6.007 3.561 11.742
61 2.145 5.884 3.582 11.611
62 2.143 5.847 3.140 11.129
63 2.179 6.004 3.901 12.084
64 2.172 5.998 3.128 11.299
65 2.178 6.002 3.584 11.763
66 2.170 5.991 3.271 11.433
67 2.489 6.046 7.769 16.304
68 2.179 6.001 3.616 11.796
69 2.174 6.004 3.438 11.616
70 2.128 5.893 2.192 10.213
71 2.174 5.967 3.358 11.499
72 2.173 6.003 3.477 11.652
73 2.149 5.888 3.791 11.827
74 2.183 5.994 4.606 12.783
75 2.182 6.011 3.946 12.139
76 2.167 5.993 2.923 11.083
77 2.174 5.994 3.405 11.574
78 2.173 5.999 3.321 11.493
79 2.185 5.987 3.757 11.929
80 2.179 6.001 3.607 11.787
81 2.173 6.002 3.402 11.577
82 2.170 5.930 3.072 11.172
83 2.166 5.969 3.118 11.253
84 2.171 6.000 3.360 11.531
85 2.143 5.881 3.510 11.534
86 2.155 5.864 3.081 11.100
87 2.180 6.005 3.901 12.086
88 2.172 6.001 3.122 11.294
89 2.176 5.999 3.523 11.697
90 2.173 5.997 3.331 11.502
91 2.749 6.544 8.453 17.746
92 2.180 6.002 3.611 11.792
93 2.174 6.004 3.439 11.617
94 2.134 5.909 2.476 10.519
95 2.174 5.969 3.261 11.404
96 2.173 6.006 3.472 11.651
97 2.147 5.887 3.701 11.734
98 2.141 5.883 3.296 11.319
99 2.180 6.009 3.950 12.139
100 2.170 5.997 3.038 11.206
101 2.177 6.002 3.585 11.764
102 2.178 6.005 3.506 11.689
103 2.316 6.317 4.885 13.517
104 2.180 6.002 3.599 11.781
105 2.174 6.005 3.442 11.621
106 2.134 5.907 2.506 10.547
107 2.174 5.965 3.222 11.361
108 2.172 6.002 3.417 11.592
109 1.245 2.534 10.751 14.530
--------------------------------------------------
tot 237.05 649.72 392.72 1279.50
total amount of memory used by VASP MPI-rank0 436006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22853. 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): 8223.750
User time (sec): 7010.714
System time (sec): 1213.035
Elapsed time (sec): 8245.434
Maximum memory used (kb): 905004.
Average memory used (kb): 0.
Minor page faults: 1263750
Major page faults: 0
Voluntary context switches: 107288