vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 12:31:17
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71 109 2.76
2 0.289 0.237 0.771- 103 1.22 10 2.35 14 2.77 43 3.06
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 0.472- 41 2.71 5 2.71 53 2.71 17 2.71 39 2.71 51 2.71 3 2.71 15 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- 39 2.71 3 2.71 51 2.71 15 2.71 47 2.71 11 2.71 59 2.71 23 2.71
7 0.900 0.264 0.732- 82 1.23 50 1.70 38 2.51 86 2.56 79 2.60 19 2.61 26 3.02
8 0.249 0.251 0.255- 45 2.71 9 2.71 57 2.71 21 2.71 37 2.71 49 2.71 1 2.71 13 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- 2 2.35 47 2.71 11 2.71 59 2.71 23 2.71 103 3.00
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- 45 2.71 9 2.71 57 2.71 21 2.71 41 2.71 53 2.71 5 2.71 17 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.257 0.526 0.787- 103 2.39 2 2.77 43 2.81 22 2.84
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 0.472- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.798 0.367 0.809- 79 0.04 26 1.36 38 1.48 86 1.50 74 2.23 43 2.54 31 2.61 7 2.61
50 2.70
20 0.249 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71
109 3.01
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- 59 2.71 23 2.71 71 2.71 35 2.71 14 2.84
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- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71
25 0.083 0.751 0.201- 109 2.40 92 2.71 104 2.71 20 2.71 32 2.71
26 0.910 0.321 0.835- 79 1.34 19 1.36 86 2.25 38 2.66 74 2.90 7 3.02
27 0.083 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.917 0.472- 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71
29 0.083 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.917 0.581- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71
31 0.734 0.633 0.794- 55 1.79 86 1.84 74 2.29 19 2.61 43 2.65 79 2.65 91 2.78 62 2.81
98 2.93
32 0.249 0.917 0.255- 109 1.03 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71
25 2.71
33 0.083 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.917 0.690- 47 2.71 11 2.71 71 2.71 35 2.71
35 0.083 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 2.71
36 0.249 0.917 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 109 2.30 68 2.71 32 2.71 44 2.71 8 2.71
38 0.683 0.305 0.781- 79 1.47 19 1.48 43 1.84 50 2.07 86 2.37 7 2.51 26 2.66 103 2.75
46 2.82 74 2.87
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 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.539 0.430 0.796- 38 1.84 103 1.84 74 2.25 19 2.54 79 2.55 31 2.65 14 2.81 91 2.83
2 3.06 86 3.08
44 0.583 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 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- 50 2.12 47 2.71 59 2.71 83 2.71 95 2.71 38 2.82
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 41 2.71 53 2.71 77 2.71 89 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.759 0.366 0.716- 7 1.70 82 1.98 38 2.07 46 2.12 95 2.38 86 2.38 94 2.64 19 2.70
79 2.71 58 2.75
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.583 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.583 0.584 0.581- 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 0.853 0.773 0.779- 98 1.14 31 1.79 62 2.38 86 2.70 106 2.95
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 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.583 0.584 0.690- 59 2.71 71 2.71 95 2.71 107 2.71 50 2.75
59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 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- 109 1.87 56 2.71 68 2.71 20 2.71 32 2.71
62 0.645 0.917 0.786- 55 2.38 98 2.69 31 2.81 70 2.83
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71
64 0.583 0.917 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.253 0.898 0.920-
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
109 2.93
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
109 3.04
70 0.583 0.917 0.690- 47 2.71 71 2.71 83 2.71 107 2.71 62 2.83
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
72 0.583 0.917 0.364- 45 2.71 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- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.668 0.500 0.858- 91 1.77 19 2.23 43 2.25 79 2.25 31 2.29 86 2.83 38 2.87 26 2.90
75 0.749 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 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 0.799 0.363 0.810- 19 0.04 26 1.34 38 1.47 86 1.52 74 2.25 43 2.55 7 2.60 31 2.65
50 2.71
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71
81 0.749 0.084 0.309- 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 7 1.23 50 1.98 11 2.71 23 2.71 83 2.71 95 2.71
83 0.749 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71
85 0.749 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.858 0.487 0.781- 19 1.50 79 1.52 31 1.84 26 2.25 38 2.37 50 2.38 7 2.56 55 2.70
74 2.83 94 2.84 43 3.08
87 0.749 0.417 0.527- 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.417 0.418- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.541 0.636 0.868- 74 1.77 31 2.78 43 2.83
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- 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 50 2.64 23 2.71 35 2.71 95 2.71 107 2.71 86 2.84
95 0.749 0.417 0.636- 50 2.38 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71
42 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- 92 2.71 56 2.71 104 2.71 68 2.71
98 0.920 0.867 0.766- 55 1.14 106 2.23 62 2.69 31 2.93
99 0.749 0.751 0.527- 90 2.71 54 2.71 102 2.71 66 2.71 88 2.71 100 2.71 52 2.71 64 2.71
100 0.916 0.917 0.472- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 88 2.71 52 2.71 100 2.71 64 2.71 96 2.71 60 2.71 108 2.71 72 2.71
102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.390 0.310 0.782- 2 1.22 43 1.84 14 2.39 38 2.75 10 3.00
104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.749 0.751 0.309- 96 2.71 60 2.71 108 2.71 72 2.71 92 2.71 104 2.71 56 2.71 68 2.71
106 0.916 0.917 0.690- 98 2.23 11 2.71 83 2.71 35 2.71 107 2.71 55 2.95
107 0.749 0.751 0.636- 94 2.71 58 2.71 106 2.71 70 2.71 90 2.71 102 2.71 54 2.71 66 2.71
108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.288 0.887 0.223- 32 1.03 61 1.87 37 2.30 25 2.40 1 2.76 68 2.93 20 3.01 69 3.04
-----------------------------------------------------------------------------
| |
| 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)
0.082567770 0.084088660 0.200504330
0.288716980 0.236557050 0.770539590
0.082567770 0.084088660 0.526856580
0.249234440 0.250755330 0.472465160
0.082567770 0.084088660 0.418073750
0.249234440 0.250755330 0.581247990
0.900153870 0.263585530 0.732067990
0.249234440 0.250755330 0.254898870
0.082567770 0.084088660 0.309290920
0.249234440 0.250755330 0.690030820
0.082567770 0.084088660 0.635639410
0.249234440 0.250755330 0.363682330
0.082567770 0.417422000 0.200504330
0.257144720 0.525911060 0.786791460
0.082567770 0.417422000 0.526856580
0.249234440 0.584088660 0.472465160
0.082567770 0.417422000 0.418073750
0.249234440 0.584088660 0.581247990
0.797974780 0.366568180 0.809293580
0.249234440 0.584088660 0.254898870
0.082567770 0.417422000 0.309290920
0.249234440 0.584088660 0.690030820
0.082567770 0.417422000 0.635639410
0.249234440 0.584088660 0.363682330
0.082567770 0.750755330 0.200504330
0.909775320 0.320778120 0.835395570
0.082567770 0.750755330 0.526856580
0.249234440 0.917422000 0.472465160
0.082567770 0.750755330 0.418073750
0.249234440 0.917422000 0.581247990
0.733640240 0.632661950 0.794349810
0.249234440 0.917422000 0.254898870
0.082567770 0.750755330 0.309290920
0.249234440 0.917422000 0.690030820
0.082567770 0.750755330 0.635639410
0.249234440 0.917422000 0.363682330
0.415901110 0.084088660 0.200504330
0.682525000 0.305443080 0.780805180
0.415901110 0.084088660 0.526856580
0.582567770 0.250755330 0.472465160
0.415901110 0.084088660 0.418073750
0.582567770 0.250755330 0.581247990
0.538703010 0.429595250 0.795936860
0.582567770 0.250755330 0.254898870
0.415901110 0.084088660 0.309290920
0.582567770 0.250755330 0.690030820
0.415901110 0.084088660 0.635639410
0.582567770 0.250755330 0.363682330
0.415901110 0.417422000 0.200504330
0.759398000 0.365729120 0.716373390
0.415901110 0.417422000 0.526856580
0.582567770 0.584088660 0.472465160
0.415901110 0.417422000 0.418073750
0.582567770 0.584088660 0.581247990
0.853021000 0.773484240 0.778849690
0.582567770 0.584088660 0.254898870
0.415901110 0.417422000 0.309290920
0.582567770 0.584088660 0.690030820
0.415901110 0.417422000 0.635639410
0.582567770 0.584088660 0.363682330
0.415901110 0.750755330 0.200504330
0.644999090 0.917107140 0.786245080
0.415901110 0.750755330 0.526856580
0.582567770 0.917422000 0.472465160
0.415901110 0.750755330 0.418073750
0.582567770 0.917422000 0.581247990
0.253384900 0.898300840 0.919636140
0.582567770 0.917422000 0.254898870
0.415901110 0.750755330 0.309290920
0.582567770 0.917422000 0.690030820
0.415901110 0.750755330 0.635639410
0.582567770 0.917422000 0.363682330
0.749234440 0.084088660 0.200504330
0.667947920 0.499607700 0.857602230
0.749234440 0.084088660 0.526856580
0.915901110 0.250755330 0.472465160
0.749234440 0.084088660 0.418073750
0.915901110 0.250755330 0.581247990
0.798777680 0.362707270 0.809562230
0.915901110 0.250755330 0.254898870
0.749234440 0.084088660 0.309290920
0.915901110 0.250755330 0.690030820
0.749234440 0.084088660 0.635639410
0.915901110 0.250755330 0.363682330
0.749234440 0.417422000 0.200504330
0.858073130 0.486617650 0.781425030
0.749234440 0.417422000 0.526856580
0.915901110 0.584088660 0.472465160
0.749234440 0.417422000 0.418073750
0.915901110 0.584088660 0.581247990
0.540787530 0.635593100 0.867644170
0.915901110 0.584088660 0.254898870
0.749234440 0.417422000 0.309290920
0.915901110 0.584088660 0.690030820
0.749234440 0.417422000 0.635639410
0.915901110 0.584088660 0.363682330
0.749234440 0.750755330 0.200504330
0.919648680 0.867116140 0.765744000
0.749234440 0.750755330 0.526856580
0.915901110 0.917422000 0.472465160
0.749234440 0.750755330 0.418073750
0.915901110 0.917422000 0.581247990
0.389885500 0.309655760 0.781630450
0.915901110 0.917422000 0.254898870
0.749234440 0.750755330 0.309290920
0.915901110 0.917422000 0.690030820
0.749234440 0.750755330 0.635639410
0.915901110 0.917422000 0.363682330
0.288045340 0.886641290 0.223144640
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)
0.08256777 0.08408866 0.20050433
0.28871698 0.23655705 0.77053959
0.08256777 0.08408866 0.52685658
0.24923444 0.25075533 0.47246516
0.08256777 0.08408866 0.41807375
0.24923444 0.25075533 0.58124799
0.90015387 0.26358553 0.73206799
0.24923444 0.25075533 0.25489887
0.08256777 0.08408866 0.30929092
0.24923444 0.25075533 0.69003082
0.08256777 0.08408866 0.63563941
0.24923444 0.25075533 0.36368233
0.08256777 0.41742200 0.20050433
0.25714472 0.52591106 0.78679146
0.08256777 0.41742200 0.52685658
0.24923444 0.58408866 0.47246516
0.08256777 0.41742200 0.41807375
0.24923444 0.58408866 0.58124799
0.79797478 0.36656818 0.80929358
0.24923444 0.58408866 0.25489887
0.08256777 0.41742200 0.30929092
0.24923444 0.58408866 0.69003082
0.08256777 0.41742200 0.63563941
0.24923444 0.58408866 0.36368233
0.08256777 0.75075533 0.20050433
0.90977532 0.32077812 0.83539557
0.08256777 0.75075533 0.52685658
0.24923444 0.91742200 0.47246516
0.08256777 0.75075533 0.41807375
0.24923444 0.91742200 0.58124799
0.73364024 0.63266195 0.79434981
0.24923444 0.91742200 0.25489887
0.08256777 0.75075533 0.30929092
0.24923444 0.91742200 0.69003082
0.08256777 0.75075533 0.63563941
0.24923444 0.91742200 0.36368233
0.41590111 0.08408866 0.20050433
0.68252500 0.30544308 0.78080518
0.41590111 0.08408866 0.52685658
0.58256777 0.25075533 0.47246516
0.41590111 0.08408866 0.41807375
0.58256777 0.25075533 0.58124799
0.53870301 0.42959525 0.79593686
0.58256777 0.25075533 0.25489887
0.41590111 0.08408866 0.30929092
0.58256777 0.25075533 0.69003082
0.41590111 0.08408866 0.63563941
0.58256777 0.25075533 0.36368233
0.41590111 0.41742200 0.20050433
0.75939800 0.36572912 0.71637339
0.41590111 0.41742200 0.52685658
0.58256777 0.58408866 0.47246516
0.41590111 0.41742200 0.41807375
0.58256777 0.58408866 0.58124799
0.85302100 0.77348424 0.77884969
0.58256777 0.58408866 0.25489887
0.41590111 0.41742200 0.30929092
0.58256777 0.58408866 0.69003082
0.41590111 0.41742200 0.63563941
0.58256777 0.58408866 0.36368233
0.41590111 0.75075533 0.20050433
0.64499909 0.91710714 0.78624508
0.41590111 0.75075533 0.52685658
0.58256777 0.91742200 0.47246516
0.41590111 0.75075533 0.41807375
0.58256777 0.91742200 0.58124799
0.25338490 0.89830084 0.91963614
0.58256777 0.91742200 0.25489887
0.41590111 0.75075533 0.30929092
0.58256777 0.91742200 0.69003082
0.41590111 0.75075533 0.63563941
0.58256777 0.91742200 0.36368233
0.74923444 0.08408866 0.20050433
0.66794792 0.49960770 0.85760223
0.74923444 0.08408866 0.52685658
0.91590111 0.25075533 0.47246516
0.74923444 0.08408866 0.41807375
0.91590111 0.25075533 0.58124799
0.79877768 0.36270727 0.80956223
0.91590111 0.25075533 0.25489887
0.74923444 0.08408866 0.30929092
0.91590111 0.25075533 0.69003082
0.74923444 0.08408866 0.63563941
0.91590111 0.25075533 0.36368233
0.74923444 0.41742200 0.20050433
0.85807313 0.48661765 0.78142503
0.74923444 0.41742200 0.52685658
0.91590111 0.58408866 0.47246516
0.74923444 0.41742200 0.41807375
0.91590111 0.58408866 0.58124799
0.54078753 0.63559310 0.86764417
0.91590111 0.58408866 0.25489887
0.74923444 0.41742200 0.30929092
0.91590111 0.58408866 0.69003082
0.74923444 0.41742200 0.63563941
0.91590111 0.58408866 0.36368233
0.74923444 0.75075533 0.20050433
0.91964868 0.86711614 0.76574400
0.74923444 0.75075533 0.52685658
0.91590111 0.91742200 0.47246516
0.74923444 0.75075533 0.41807375
0.91590111 0.91742200 0.58124799
0.38988550 0.30965576 0.78163045
0.91590111 0.91742200 0.25489887
0.74923444 0.75075533 0.30929092
0.91590111 0.91742200 0.69003082
0.74923444 0.75075533 0.63563941
0.91590111 0.91742200 0.36368233
0.28804534 0.88664129 0.22314464
position of ions in cartesian coordinates (Angst):
0.77586126 0.79015255 5.77318132
2.71297530 2.22284617 22.18637758
0.77586126 0.79015255 15.16993956
2.34197129 2.35626258 13.60383109
0.77586126 0.79015255 12.03772291
2.34197129 2.35626258 16.73604775
8.45843986 2.47682361 21.07865326
2.34197129 2.35626258 7.33937963
0.77586126 0.79015255 8.90550625
2.34197129 2.35626258 19.86826441
0.77586126 0.79015255 18.30215622
2.34197129 2.35626258 10.47161443
0.77586126 3.92237261 5.77318132
2.41630150 4.94180742 22.65432255
0.77586126 3.92237261 15.16993956
2.34197129 5.48848255 13.60383109
0.77586126 3.92237261 12.03772291
2.34197129 5.48848255 16.73604775
7.49829770 3.44451655 23.30223284
2.34197129 5.48848255 7.33937963
0.77586126 3.92237261 8.90550625
2.34197129 5.48848255 19.86826441
0.77586126 3.92237261 18.30215622
2.34197129 5.48848255 10.47161443
0.77586126 7.05459258 5.77318132
8.54884936 3.01424293 24.05379527
0.77586126 7.05459258 15.16993956
2.34197129 8.62070261 13.60383109
0.77586126 7.05459258 12.03772291
2.34197129 8.62070261 16.73604775
6.89376790 5.94490924 22.87195238
2.34197129 8.62070261 7.33937963
0.77586126 7.05459258 8.90550625
2.34197129 8.62070261 19.86826441
0.77586126 7.05459258 18.30215622
2.34197129 8.62070261 10.47161443
3.90808132 0.79015255 5.77318132
6.41345537 2.87014477 22.48195779
3.90808132 0.79015255 15.16993956
5.47419126 2.35626258 13.60383109
3.90808132 0.79015255 12.03772291
5.47419126 2.35626258 16.73604775
5.06200903 4.03676050 22.91764879
5.47419126 2.35626258 7.33937963
3.90808132 0.79015255 8.90550625
5.47419126 2.35626258 19.86826441
3.90808132 0.79015255 18.30215622
5.47419126 2.35626258 10.47161443
3.90808132 3.92237261 5.77318132
7.13580481 3.43663219 20.62675393
3.90808132 3.92237261 15.16993956
5.47419126 5.48848255 13.60383109
3.90808132 3.92237261 12.03772291
5.47419126 5.48848255 16.73604775
8.01554831 7.26816842 22.42565278
5.47419126 5.48848255 7.33937963
3.90808132 3.92237261 8.90550625
5.47419126 5.48848255 19.86826441
3.90808132 3.92237261 18.30215622
5.47419126 5.48848255 10.47161443
3.90808132 7.05459258 5.77318132
6.06083715 8.61774398 22.63859046
3.90808132 7.05459258 15.16993956
5.47419126 8.62070261 13.60383109
3.90808132 7.05459258 12.03772291
5.47419126 8.62070261 16.73604775
2.38097175 8.44102757 26.47935927
5.47419126 8.62070261 7.33937963
3.90808132 7.05459258 8.90550625
5.47419126 8.62070261 19.86826441
3.90808132 7.05459258 18.30215622
5.47419126 8.62070261 10.47161443
7.04030129 0.79015255 5.77318132
6.27647950 4.69464369 24.69319829
7.04030129 0.79015255 15.16993956
8.60641132 2.35626258 13.60383109
7.04030129 0.79015255 12.03772291
8.60641132 2.35626258 16.73604775
7.50584227 3.40823690 23.30996816
8.60641132 2.35626258 7.33937963
7.04030129 0.79015255 8.90550625
8.60641132 2.35626258 19.86826441
7.04030129 0.79015255 18.30215622
8.60641132 2.35626258 10.47161443
7.04030129 3.92237261 5.77318132
8.06302146 4.57258061 22.49980532
7.04030129 3.92237261 15.16993956
8.60641132 5.48848255 13.60383109
7.04030129 3.92237261 12.03772291
8.60641132 5.48848255 16.73604775
5.08159655 5.97245226 24.98233888
8.60641132 5.48848255 7.33937963
7.04030129 3.92237261 8.90550625
8.60641132 5.48848255 19.86826441
7.04030129 3.92237261 18.30215622
8.60641132 5.48848255 10.47161443
7.04030129 7.05459258 5.77318132
8.64162597 8.14799555 22.04829672
7.04030129 7.05459258 15.16993956
8.60641132 8.62070261 13.60383109
7.04030129 7.05459258 12.03772291
8.60641132 8.62070261 16.73604775
3.66362148 2.90972989 22.50572004
8.60641132 8.62070261 7.33937963
7.04030129 7.05459258 8.90550625
8.60641132 8.62070261 19.86826441
7.04030129 7.05459258 18.30215622
8.60641132 8.62070261 10.47161443
2.70666412 8.33146674 6.42507056
--------------------------------------------------------------------------------------------------------
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 435998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22845. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1204
Maximum index for augmentation-charges 626 (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 0.0497: real time 0.0496
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4583: real time 0.4582
SETDIJ: cpu time 0.0802: real time 0.0802
EDDAV: cpu time 134.4541: real time 134.5669
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 134.9991: real time 135.1117
eigenvalue-minimisations : 10364
total energy-change (2. order) : 0.8491336E+05 (-0.7289032E+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 = 524176.27245950
-Hartree energ DENC = -645177.06841304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7354.66055126
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01420818
eigenvalues EBANDS = -14986.02856038
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84913.36253283 eV
energy without entropy = 84913.37674101 energy(sigma->0) = 84913.36726889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 94.0149: real time 94.0791
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 94.0185: real time 94.0827
eigenvalue-minimisations : 7824
total energy-change (2. order) :-0.1395615E+05 (-0.1348748E+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 = 524176.27245950
-Hartree energ DENC = -645177.06841304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7354.66055126
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01865287
eigenvalues EBANDS = -28942.20902738
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70957.21492688 eV
energy without entropy = 70957.19627401 energy(sigma->0) = 70957.20870925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 116.0111: real time 116.0656
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 116.0148: real time 116.0692
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.7650309E+03 (-0.7222916E+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 = 524176.27245950
-Hartree energ DENC = -645177.06841304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7354.66055126
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.07542655
eigenvalues EBANDS = -29707.29665348
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70192.18407445 eV
energy without entropy = 70192.10864790 energy(sigma->0) = 70192.15893227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 105.2545: real time 105.3200
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 105.2591: real time 105.3246
eigenvalue-minimisations : 9008
total energy-change (2. order) :-0.3947031E+02 (-0.3746664E+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 = 524176.27245950
-Hartree energ DENC = -645177.06841304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7354.66055126
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.09606461
eigenvalues EBANDS = -29746.78759732
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70152.71376867 eV
energy without entropy = 70152.61770407 energy(sigma->0) = 70152.68174714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 121.7352: real time 121.7936
DOS: cpu time 0.0036: real time 0.0037
CHARGE: cpu time 0.6262: real time 0.6348
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 122.3751: real time 122.4421
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.2630028E+01 (-0.2572338E+01)
number of electron 1526.0004549 magnetization
augmentation part 274.8949585 magnetization
Broyden mixing:
rms(total) = 0.21965E+03 rms(broyden)= 0.21965E+03
rms(prec ) = 0.21969E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645177.06841304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7354.66055126
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.09622477
eigenvalues EBANDS = -29749.41778553
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70150.08374063 eV
energy without entropy = 70149.98751586 energy(sigma->0) = 70150.05166571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2338: real time 0.2338
SETDIJ: cpu time 0.0895: real time 0.0894
EDDAV: cpu time 130.0834: real time 130.1284
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5912: real time 0.5984
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 131.0095: real time 131.0617
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.5036722E+03 (-0.3930401E+03)
number of electron 1526.0006620 magnetization
augmentation part 284.3601371 magnetization
Broyden mixing:
rms(total) = 0.60942E+02 rms(broyden)= 0.60940E+02
rms(prec ) = 0.66139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
1.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -647830.05901534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7300.94585799
PAW double counting = 629447.19892540 -627676.26841551
entropy T*S EENTRO = -0.03015992
eigenvalues EBANDS = -27358.12011775
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69646.41154492 eV
energy without entropy = 69646.44170484 energy(sigma->0) = 69646.42159823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1728: real time 0.1728
SETDIJ: cpu time 0.0721: real time 0.0721
EDDAV: cpu time 132.0766: real time 132.1188
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.4746: real time 0.4830
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 132.8100: real time 132.8606
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.5182859E+05 (-0.5404290E+05)
number of electron 1526.0006667 magnetization
augmentation part 275.5196555 magnetization
Broyden mixing:
rms(total) = 0.28265E+03 rms(broyden)= 0.28264E+03
rms(prec ) = 0.30904E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
1.3543 0.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -635935.99465888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7299.77977656
PAW double counting = 970647.19172073 -968891.19138289
entropy T*S EENTRO = -0.01152903
eigenvalues EBANDS = -91064.69501011
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17817.82338641 eV
energy without entropy = 17817.83491545 energy(sigma->0) = 17817.82722943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1733: real time 0.1733
SETDIJ: cpu time 0.0542: real time 0.0541
EDDAV: cpu time 112.0955: real time 112.1656
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5439: real time 0.5517
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 112.8822: real time 112.9601
eigenvalue-minimisations : 9632
total energy-change (2. order) : 0.1318534E+05 (-0.4286233E+04)
number of electron 1526.0006973 magnetization
augmentation part 293.0645353 magnetization
Broyden mixing:
rms(total) = 0.32847E+03 rms(broyden)= 0.32847E+03
rms(prec ) = 0.35174E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
1.3472 0.0542 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -634218.24678225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7278.84819206
PAW double counting = 1025902.22814418 -1024182.97037831
entropy T*S EENTRO = 0.01360430
eigenvalues EBANDS = -79539.45431822
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31003.16293180 eV
energy without entropy = 31003.14932750 energy(sigma->0) = 31003.15839703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2070: real time 0.2069
SETDIJ: cpu time 0.0774: real time 0.0773
EDDAV: cpu time 126.1551: real time 126.2040
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5284: real time 0.5367
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 126.9803: real time 127.0374
eigenvalue-minimisations : 11208
total energy-change (2. order) : 0.1816940E+02 (-0.7075972E+03)
number of electron 1526.0006805 magnetization
augmentation part 288.9629266 magnetization
Broyden mixing:
rms(total) = 0.36482E+03 rms(broyden)= 0.36482E+03
rms(prec ) = 0.38633E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3987
1.3526 0.0977 0.0977 0.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -633369.26913125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7274.95370502
PAW double counting = 1029382.39730112 -1027674.77344129
entropy T*S EENTRO = -0.00264179
eigenvalues EBANDS = -80354.71793253
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31021.33232932 eV
energy without entropy = 31021.33497111 energy(sigma->0) = 31021.33320992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1637: real time 0.1637
SETDIJ: cpu time 0.0516: real time 0.0515
EDDAV: cpu time 152.0350: real time 152.0954
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5303: real time 0.5385
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 152.7945: real time 152.8630
eigenvalue-minimisations : 13464
total energy-change (2. order) : 0.2807350E+04 (-0.1244841E+03)
number of electron 1526.0006774 magnetization
augmentation part 287.8852402 magnetization
Broyden mixing:
rms(total) = 0.36709E+03 rms(broyden)= 0.36709E+03
rms(prec ) = 0.38835E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4024
1.3676 0.2197 0.2197 0.1025 0.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -634228.30270353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7279.40210367
PAW double counting = 1036975.20056733 -1035249.79458153
entropy T*S EENTRO = 0.01064669
eigenvalues EBANDS = -76710.57811473
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33828.68238794 eV
energy without entropy = 33828.67174125 energy(sigma->0) = 33828.67883904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1651: real time 0.1650
SETDIJ: cpu time 0.0544: real time 0.0543
EDDAV: cpu time 111.9526: real time 112.0095
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.5835: real time 0.5932
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 112.7746: real time 112.8412
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.2328653E+05 (-0.2437133E+03)
number of electron 1526.0007160 magnetization
augmentation part 303.8064867 magnetization
Broyden mixing:
rms(total) = 0.22796E+03 rms(broyden)= 0.22796E+03
rms(prec ) = 0.24984E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
1.4136 0.3352 0.3352 0.1925 0.1925 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -637041.81673486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7293.41218433
PAW double counting = 1117891.41343006 -1116096.00371163
entropy T*S EENTRO = 0.01550131
eigenvalues EBANDS = -50694.55574317
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 57115.20939607 eV
energy without entropy = 57115.19389476 energy(sigma->0) = 57115.20422897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2211: real time 0.2210
SETDIJ: cpu time 0.0889: real time 0.0889
EDDAV: cpu time 121.1739: real time 121.2293
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6324: real time 0.6398
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 122.1356: real time 122.1982
eigenvalue-minimisations : 10016
total energy-change (2. order) : 0.1656705E+05 (-0.4484480E+04)
number of electron 1526.0006762 magnetization
augmentation part 302.4311807 magnetization
Broyden mixing:
rms(total) = 0.15725E+03 rms(broyden)= 0.15724E+03
rms(prec ) = 0.17011E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4183
1.4881 0.3798 0.3798 0.2270 0.2270 0.0915 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645090.93164714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7305.60420793
PAW double counting = 1130271.83061292 -1128412.70213416
entropy T*S EENTRO = -0.04582559
eigenvalues EBANDS = -26154.23722746
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73682.26245654 eV
energy without entropy = 73682.30828214 energy(sigma->0) = 73682.27773174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2045: real time 0.2044
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 107.5864: real time 107.6529
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5336: real time 0.5439
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 108.4210: real time 108.4978
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.5816371E+03 (-0.3680331E+04)
number of electron 1526.0006756 magnetization
augmentation part 290.6424619 magnetization
Broyden mixing:
rms(total) = 0.10035E+03 rms(broyden)= 0.10035E+03
rms(prec ) = 0.10570E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
1.9487 0.4026 0.4026 0.3309 0.3309 0.3024 0.1794 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645474.69614604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7318.66340622
PAW double counting = 1219965.67424333 -1218098.08577752
entropy T*S EENTRO = -0.00291376
eigenvalues EBANDS = -26373.67188642
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73100.62539585 eV
energy without entropy = 73100.62830961 energy(sigma->0) = 73100.62636710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1614: real time 0.1613
SETDIJ: cpu time 0.0542: real time 0.0542
EDDAV: cpu time 116.2990: real time 116.3520
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6409: real time 0.6500
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 117.1777: real time 117.2397
eigenvalue-minimisations : 9736
total energy-change (2. order) :-0.3115005E+04 (-0.4762353E+04)
number of electron 1526.0006709 magnetization
augmentation part 284.7888226 magnetization
Broyden mixing:
rms(total) = 0.34857E+02 rms(broyden)= 0.34854E+02
rms(prec ) = 0.42001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
2.2829 0.3917 0.3917 0.3253 0.3253 0.3586 0.3586 0.0900 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646532.30232949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7324.91909500
PAW double counting = 1572034.88367893 -1570194.83022325
entropy T*S EENTRO = -0.00353578
eigenvalues EBANDS = -28409.79041042
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69985.62074502 eV
energy without entropy = 69985.62428081 energy(sigma->0) = 69985.62192362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2013: real time 0.2013
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 120.5999: real time 120.6608
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5638: real time 0.5722
MIXING: cpu time 0.0173: real time 0.0173
--------------------------------------------
LOOP: cpu time 121.4651: real time 121.5343
eigenvalue-minimisations : 9964
total energy-change (2. order) :-0.1576508E+04 (-0.2042656E+04)
number of electron 1526.0007252 magnetization
augmentation part 287.2001234 magnetization
Broyden mixing:
rms(total) = 0.50653E+02 rms(broyden)= 0.50652E+02
rms(prec ) = 0.65725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5145
2.4136 0.3802 0.3802 0.5336 0.2997 0.2997 0.2871 0.2871 0.0900 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -647091.33670396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.87727467
PAW double counting = 1779790.96309380 -1777954.47558361
entropy T*S EENTRO = -0.00931362
eigenvalues EBANDS = -29418.65045000
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68409.11278733 eV
energy without entropy = 68409.12210095 energy(sigma->0) = 68409.11589187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1843: real time 0.1843
SETDIJ: cpu time 0.0950: real time 0.0949
EDDAV: cpu time 115.1666: real time 115.2695
DOS: cpu time 0.0303: real time 0.0303
CHARGE: cpu time 0.6243: real time 0.6261
MIXING: cpu time 0.0132: real time 0.0132
--------------------------------------------
LOOP: cpu time 116.1145: real time 116.2191
eigenvalue-minimisations : 9292
total energy-change (2. order) :-0.1345852E+04 (-0.5978874E+03)
number of electron 1526.0007741 magnetization
augmentation part 293.3755902 magnetization
Broyden mixing:
rms(total) = 0.67291E+02 rms(broyden)= 0.67291E+02
rms(prec ) = 0.87466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
2.4918 0.3873 0.3873 0.5564 0.3286 0.3286 0.3093 0.3093 0.1749 0.0900
0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646117.48679263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7323.01813228
PAW double counting = 1794870.32235267 -1793018.05235302
entropy T*S EENTRO = 0.03575984
eigenvalues EBANDS = -31757.32044481
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67063.26112437 eV
energy without entropy = 67063.22536453 energy(sigma->0) = 67063.24920442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1713: real time 0.1713
SETDIJ: cpu time 0.0673: real time 0.0672
EDDAV: cpu time 107.2020: real time 107.2708
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6094: real time 0.6163
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 108.0686: real time 108.1443
eigenvalue-minimisations : 8568
total energy-change (2. order) :-0.2421000E+03 (-0.1080832E+03)
number of electron 1526.0008085 magnetization
augmentation part 297.0814058 magnetization
Broyden mixing:
rms(total) = 0.71365E+02 rms(broyden)= 0.71364E+02
rms(prec ) = 0.91995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4755
2.4354 0.3872 0.3872 0.5655 0.2963 0.3365 0.3365 0.3150 0.3150 0.1743
0.0900 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645668.85541700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7322.65123316
PAW double counting = 1800260.87876783 -1798411.94697957
entropy T*S EENTRO = -0.04831233
eigenvalues EBANDS = -32444.26264323
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66821.16111890 eV
energy without entropy = 66821.20943123 energy(sigma->0) = 66821.17722301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1604: real time 0.1604
SETDIJ: cpu time 0.0674: real time 0.0674
EDDAV: cpu time 110.7628: real time 110.8321
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.6012: real time 0.6114
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 111.6164: real time 111.6959
eigenvalue-minimisations : 8848
total energy-change (2. order) : 0.1957026E+03 (-0.9117255E+01)
number of electron 1526.0007645 magnetization
augmentation part 293.8505564 magnetization
Broyden mixing:
rms(total) = 0.67744E+02 rms(broyden)= 0.67743E+02
rms(prec ) = 0.88498E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4629
2.3857 0.5785 0.3900 0.3900 0.3362 0.3362 0.3260 0.3260 0.2893 0.2893
0.1739 0.0900 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646248.57704729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7324.57268194
PAW double counting = 1788514.21944359 -1786659.33432666
entropy T*S EENTRO = 0.05168280
eigenvalues EBANDS = -31676.81317913
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67016.86372528 eV
energy without entropy = 67016.81204248 energy(sigma->0) = 67016.84649768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.3925: real time 0.3924
SETDIJ: cpu time 0.0714: real time 0.0714
EDDAV: cpu time 110.6781: real time 110.7412
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5786: real time 0.5850
MIXING: cpu time 0.0178: real time 0.0178
--------------------------------------------
LOOP: cpu time 111.7423: real time 111.8117
eigenvalue-minimisations : 8700
total energy-change (2. order) : 0.1054246E+03 (-0.3561457E+01)
number of electron 1526.0007771 magnetization
augmentation part 295.9395048 magnetization
Broyden mixing:
rms(total) = 0.61467E+02 rms(broyden)= 0.61467E+02
rms(prec ) = 0.82345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
2.3193 0.4955 0.4955 0.4033 0.4033 0.4900 0.3736 0.3736 0.3720 0.3720
0.2846 0.1725 0.0900 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646582.38362344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7321.69710646
PAW double counting = 1767169.71019410 -1765319.44374223
entropy T*S EENTRO = -0.01789467
eigenvalues EBANDS = -31230.01815798
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67122.28835228 eV
energy without entropy = 67122.30624695 energy(sigma->0) = 67122.29431717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2048: real time 0.2047
SETDIJ: cpu time 0.1725: real time 0.1725
EDDAV: cpu time 106.0189: real time 106.0970
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5519: real time 0.5648
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 106.9699: real time 107.0607
eigenvalue-minimisations : 8576
total energy-change (2. order) : 0.7063201E+03 (-0.2460706E+02)
number of electron 1526.0007868 magnetization
augmentation part 296.6101230 magnetization
Broyden mixing:
rms(total) = 0.58495E+02 rms(broyden)= 0.58494E+02
rms(prec ) = 0.77326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4797
2.2958 0.5659 0.5659 0.3953 0.3953 0.4253 0.4253 0.4915 0.3436 0.3436
0.2810 0.2810 0.1732 0.0900 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646653.75853828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7328.50624551
PAW double counting = 1757930.25439904 -1756031.64701499
entropy T*S EENTRO = -0.05469686
eigenvalues EBANDS = -30507.43640694
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67828.60845752 eV
energy without entropy = 67828.66315438 energy(sigma->0) = 67828.62668981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1595: real time 0.1594
SETDIJ: cpu time 0.0504: real time 0.0503
EDDAV: cpu time 109.8703: real time 109.9236
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5511: real time 0.5626
MIXING: cpu time 0.0190: real time 0.0194
--------------------------------------------
LOOP: cpu time 110.6538: real time 110.7190
eigenvalue-minimisations : 9128
total energy-change (2. order) : 0.5219956E+03 (-0.9136841E+01)
number of electron 1526.0007799 magnetization
augmentation part 294.9693382 magnetization
Broyden mixing:
rms(total) = 0.55003E+02 rms(broyden)= 0.55003E+02
rms(prec ) = 0.72406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4817
2.2370 0.6388 0.6388 0.3912 0.3912 0.4853 0.4853 0.3356 0.3356 0.3413
0.3413 0.3649 0.3338 0.1729 0.0900 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646562.83986299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7331.27481171
PAW double counting = 1756757.93893854 -1754835.15675065
entropy T*S EENTRO = -0.09260361
eigenvalues EBANDS = -30103.26492537
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68350.60407768 eV
energy without entropy = 68350.69668128 energy(sigma->0) = 68350.63494555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1735: real time 0.1748
SETDIJ: cpu time 0.0545: real time 0.0545
EDDAV: cpu time 107.8935: real time 107.9736
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6398: real time 0.6469
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 108.7833: real time 108.8718
eigenvalue-minimisations : 9016
total energy-change (2. order) : 0.3427972E+03 (-0.7724593E+01)
number of electron 1526.0007960 magnetization
augmentation part 294.1746993 magnetization
Broyden mixing:
rms(total) = 0.53949E+02 rms(broyden)= 0.53948E+02
rms(prec ) = 0.70646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4990
2.1871 0.8166 0.8166 0.5035 0.5035 0.3896 0.3896 0.3607 0.3607 0.4322
0.3629 0.3629 0.3051 0.3051 0.1730 0.0900 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646418.76684525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7330.23485882
PAW double counting = 1751621.38473287 -1749690.06004987
entropy T*S EENTRO = 0.10135111
eigenvalues EBANDS = -29912.23721582
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68693.40130189 eV
energy without entropy = 68693.29995078 energy(sigma->0) = 68693.36751819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1592: real time 0.1592
SETDIJ: cpu time 0.0626: real time 0.0626
EDDAV: cpu time 109.2203: real time 109.2914
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.7422: real time 0.7500
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 110.2122: real time 110.2909
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.5189072E+03 (-0.7103239E+01)
number of electron 1526.0007717 magnetization
augmentation part 292.3676700 magnetization
Broyden mixing:
rms(total) = 0.46125E+02 rms(broyden)= 0.46124E+02
rms(prec ) = 0.61032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
2.2035 0.9723 0.9723 0.5121 0.5121 0.3902 0.3902 0.4040 0.4040 0.3657
0.3657 0.3569 0.3569 0.3108 0.3108 0.1730 0.0900 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646456.01080914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7323.79153673
PAW double counting = 1747952.29125298 -1746033.44629930
entropy T*S EENTRO = -0.10207121
eigenvalues EBANDS = -29336.95962225
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69212.30845786 eV
energy without entropy = 69212.41052907 energy(sigma->0) = 69212.34248159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1725: real time 0.1725
SETDIJ: cpu time 0.0508: real time 0.0507
EDDAV: cpu time 107.5921: real time 107.7086
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6136: real time 0.6238
MIXING: cpu time 0.0253: real time 0.0253
--------------------------------------------
LOOP: cpu time 108.4589: real time 108.5856
eigenvalue-minimisations : 8528
total energy-change (2. order) : 0.4208163E+03 (-0.1607276E+02)
number of electron 1526.0007308 magnetization
augmentation part 287.1697549 magnetization
Broyden mixing:
rms(total) = 0.41616E+02 rms(broyden)= 0.41615E+02
rms(prec ) = 0.51660E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5143
2.2476 1.0485 1.0485 0.5175 0.5175 0.3905 0.3905 0.4243 0.4243 0.4260
0.3482 0.3482 0.3422 0.3422 0.2845 0.2845 0.1730 0.0900 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646900.86840610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7317.89815701
PAW double counting = 1766512.84333374 -1764592.43257104
entropy T*S EENTRO = 0.02617690
eigenvalues EBANDS = -28467.08644153
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69633.12471902 eV
energy without entropy = 69633.09854212 energy(sigma->0) = 69633.11599338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1969: real time 0.1969
SETDIJ: cpu time 0.0945: real time 0.0944
EDDAV: cpu time 109.8601: real time 109.9253
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5513: real time 0.5605
MIXING: cpu time 0.0245: real time 0.0245
--------------------------------------------
LOOP: cpu time 110.7315: real time 110.8059
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.7402792E+02 (-0.1250046E+02)
number of electron 1526.0007483 magnetization
augmentation part 292.8155427 magnetization
Broyden mixing:
rms(total) = 0.42283E+02 rms(broyden)= 0.42283E+02
rms(prec ) = 0.55729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5247
2.3966 1.1195 1.1195 0.5229 0.5229 0.3907 0.3907 0.4669 0.4669 0.5275
0.3496 0.3496 0.3369 0.3369 0.0900 0.2881 0.2614 0.2614 0.1730 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646630.03683832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7308.98785968
PAW double counting = 1773207.82124049 -1771308.40601035
entropy T*S EENTRO = 0.14744983
eigenvalues EBANDS = -28782.16137690
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69559.09679448 eV
energy without entropy = 69558.94934464 energy(sigma->0) = 69559.04764453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2161
SETDIJ: cpu time 0.0745: real time 0.0745
EDDAV: cpu time 103.9434: real time 103.9991
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5612: real time 0.5719
MIXING: cpu time 0.0229: real time 0.0229
--------------------------------------------
LOOP: cpu time 104.8219: real time 104.8882
eigenvalue-minimisations : 8712
total energy-change (2. order) : 0.2114005E+03 (-0.3217515E+01)
number of electron 1526.0007647 magnetization
augmentation part 289.2281642 magnetization
Broyden mixing:
rms(total) = 0.43110E+02 rms(broyden)= 0.43110E+02
rms(prec ) = 0.52047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
2.3266 1.2804 1.2804 0.5257 0.5257 0.3907 0.3907 0.5674 0.5674 0.3619
0.3619 0.3879 0.3879 0.3823 0.3823 0.2978 0.2978 0.0900 0.1730 0.1235
0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646361.11487950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7304.80893000
PAW double counting = 1840085.87897369 -1838189.44561028
entropy T*S EENTRO = -0.06016917
eigenvalues EBANDS = -28832.31444698
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69770.49726780 eV
energy without entropy = 69770.55743697 energy(sigma->0) = 69770.51732419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1668: real time 0.1668
SETDIJ: cpu time 0.0525: real time 0.0525
EDDAV: cpu time 106.6531: real time 106.7270
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6000: real time 0.6092
MIXING: cpu time 0.0254: real time 0.0254
--------------------------------------------
LOOP: cpu time 107.5020: real time 107.5851
eigenvalue-minimisations : 8968
total energy-change (2. order) : 0.1611389E+03 (-0.4028801E+01)
number of electron 1526.0007072 magnetization
augmentation part 288.0739072 magnetization
Broyden mixing:
rms(total) = 0.39227E+02 rms(broyden)= 0.39226E+02
rms(prec ) = 0.46693E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
2.3839 1.3405 1.3405 0.6440 0.6440 0.5253 0.5253 0.3907 0.3907 0.3890
0.3890 0.3712 0.3712 0.3662 0.3662 0.3006 0.3006 0.0900 0.2620 0.1730
0.1235 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646544.98994479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7295.76720936
PAW double counting = 1857111.26436565 -1855240.21555055
entropy T*S EENTRO = 0.03765537
eigenvalues EBANDS = -28452.97204319
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69931.63616188 eV
energy without entropy = 69931.59850651 energy(sigma->0) = 69931.62361009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1594: real time 0.1593
SETDIJ: cpu time 0.0476: real time 0.0476
EDDAV: cpu time 108.9686: real time 109.0312
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.7853: real time 0.7924
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 109.9932: real time 110.0629
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.9724080E+02 (-0.3780161E+01)
number of electron 1526.0006326 magnetization
augmentation part 287.0927720 magnetization
Broyden mixing:
rms(total) = 0.39808E+02 rms(broyden)= 0.39806E+02
rms(prec ) = 0.44575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5582
2.3729 1.4521 1.4521 0.7823 0.7823 0.5260 0.5260 0.3906 0.3906 0.4401
0.4401 0.4716 0.3560 0.3560 0.3367 0.3367 0.2986 0.2858 0.2858 0.0900
0.1235 0.1729 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645944.08282006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7288.25853796
PAW double counting = 1893676.45364620 -1891822.62804164
entropy T*S EENTRO = 0.03995688
eigenvalues EBANDS = -28931.90878740
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70028.87696197 eV
energy without entropy = 70028.83700509 energy(sigma->0) = 70028.86364301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1544: real time 0.1543
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 108.9442: real time 109.0009
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5635: real time 0.5712
MIXING: cpu time 0.0280: real time 0.0279
--------------------------------------------
LOOP: cpu time 109.7421: real time 109.8064
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.7401235E+02 (-0.3137163E+01)
number of electron 1526.0005850 magnetization
augmentation part 286.6259330 magnetization
Broyden mixing:
rms(total) = 0.38150E+02 rms(broyden)= 0.38149E+02
rms(prec ) = 0.41392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5629
2.4335 1.5356 1.5356 0.8435 0.8435 0.5266 0.5266 0.3906 0.3906 0.4610
0.4610 0.4987 0.3563 0.3563 0.3506 0.3506 0.3250 0.2921 0.2921 0.0900
0.1730 0.1235 0.1990 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -646029.53791453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7283.14019140
PAW double counting = 1905495.95885089 -1903660.44444299
entropy T*S EENTRO = 0.10279078
eigenvalues EBANDS = -28749.07463027
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70102.88931532 eV
energy without entropy = 70102.78652454 energy(sigma->0) = 70102.85505172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1604: real time 0.1604
SETDIJ: cpu time 0.0607: real time 0.0606
EDDAV: cpu time 102.4132: real time 102.4765
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6626: real time 0.6704
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 103.3288: real time 103.3998
eigenvalue-minimisations : 8448
total energy-change (2. order) :-0.5419320E+01 (-0.4663370E+01)
number of electron 1526.0006126 magnetization
augmentation part 287.9706556 magnetization
Broyden mixing:
rms(total) = 0.38362E+02 rms(broyden)= 0.38361E+02
rms(prec ) = 0.42163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
2.4257 1.6492 1.6492 0.9126 0.9126 0.5265 0.5265 0.3906 0.3906 0.4847
0.4847 0.3586 0.3586 0.4367 0.3689 0.3689 0.3472 0.2815 0.2815 0.0900
0.2336 0.2336 0.1235 0.1730 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645815.40378186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7281.53156385
PAW double counting = 1926863.63586539 -1925038.03175796
entropy T*S EENTRO = -0.07180751
eigenvalues EBANDS = -28956.93455626
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70097.46999568 eV
energy without entropy = 70097.54180319 energy(sigma->0) = 70097.49393152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1777: real time 0.1779
SETDIJ: cpu time 0.0626: real time 0.0626
EDDAV: cpu time 117.4867: real time 117.5826
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6609: real time 0.6698
MIXING: cpu time 0.0356: real time 0.0356
--------------------------------------------
LOOP: cpu time 118.4281: real time 118.5330
eigenvalue-minimisations : 9464
total energy-change (2. order) : 0.1243255E+03 (-0.5051705E+01)
number of electron 1526.0005046 magnetization
augmentation part 285.6959990 magnetization
Broyden mixing:
rms(total) = 0.35430E+02 rms(broyden)= 0.35428E+02
rms(prec ) = 0.36821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
2.4175 1.7444 1.7444 0.9931 0.9931 0.5265 0.5265 0.3906 0.3906 0.5132
0.5132 0.3605 0.3605 0.4137 0.4137 0.3535 0.3535 0.0900 0.3103 0.3103
0.2743 0.2743 0.1235 0.1730 0.1888 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645684.43880509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7273.31763418
PAW double counting = 1968748.50716732 -1966951.28674311
entropy T*S EENTRO = 0.16846257
eigenvalues EBANDS = -28927.21664910
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70221.79553680 eV
energy without entropy = 70221.62707424 energy(sigma->0) = 70221.73938261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1908: real time 0.1908
SETDIJ: cpu time 0.0835: real time 0.0834
EDDAV: cpu time 125.8688: real time 125.9302
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6372: real time 0.6451
MIXING: cpu time 0.0340: real time 0.0339
--------------------------------------------
LOOP: cpu time 126.8192: real time 126.8884
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4242888E+02 (-0.3926025E+01)
number of electron 1526.0004899 magnetization
augmentation part 286.0847313 magnetization
Broyden mixing:
rms(total) = 0.34049E+02 rms(broyden)= 0.34048E+02
rms(prec ) = 0.34567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
2.4579 1.7621 1.7621 0.9888 0.9888 0.5265 0.5265 0.3906 0.3906 0.5247
0.5247 0.3621 0.3621 0.3919 0.3919 0.3599 0.3599 0.3190 0.3190 0.2796
0.2796 0.0900 0.1235 0.1750 0.1750 0.1730 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645354.07279678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7267.03929842
PAW double counting = 1993288.12641119 -1991515.02796804
entropy T*S EENTRO = 0.06052312
eigenvalues EBANDS = -29184.64552195
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70264.22441599 eV
energy without entropy = 70264.16389288 energy(sigma->0) = 70264.20424162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1888: real time 0.1887
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 118.8739: real time 118.9445
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5556: real time 0.5632
MIXING: cpu time 0.0379: real time 0.0379
--------------------------------------------
LOOP: cpu time 119.7438: real time 119.8219
eigenvalue-minimisations : 9504
total energy-change (2. order) :-0.1226294E+01 (-0.1892166E+01)
number of electron 1526.0004917 magnetization
augmentation part 286.0014907 magnetization
Broyden mixing:
rms(total) = 0.33772E+02 rms(broyden)= 0.33772E+02
rms(prec ) = 0.34345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5462
2.4774 1.7501 1.7501 0.9805 0.9805 0.5265 0.5265 0.3906 0.3906 0.5191
0.5191 0.3608 0.3608 0.4016 0.4016 0.3563 0.3563 0.3272 0.3272 0.2836
0.2836 0.0900 0.1222 0.1235 0.1730 0.1758 0.1758 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645379.11230192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7267.63515177
PAW double counting = 1995529.63639029 -1993757.00178093
entropy T*S EENTRO = 0.05686168
eigenvalues EBANDS = -29160.96066919
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70262.99812174 eV
energy without entropy = 70262.94126006 energy(sigma->0) = 70262.97916785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2046: real time 0.2046
SETDIJ: cpu time 0.0493: real time 0.0493
EDDAV: cpu time 113.1193: real time 113.1884
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5537: real time 0.5612
MIXING: cpu time 0.0330: real time 0.0330
--------------------------------------------
LOOP: cpu time 113.9640: real time 114.0404
eigenvalue-minimisations : 9704
total energy-change (2. order) :-0.9025792E+01 (-0.3998356E+00)
number of electron 1526.0004928 magnetization
augmentation part 286.1758987 magnetization
Broyden mixing:
rms(total) = 0.34320E+02 rms(broyden)= 0.34320E+02
rms(prec ) = 0.35000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
2.4770 1.7822 1.7822 0.9664 0.9664 0.5267 0.5267 0.5673 0.5673 0.3906
0.3906 0.4869 0.4869 0.3594 0.3594 0.4441 0.3867 0.3867 0.3282 0.3282
0.3045 0.3045 0.0900 0.2792 0.1235 0.1730 0.1957 0.1613 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645369.47230694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7267.82849877
PAW double counting = 1999143.08047707 -1997366.93796711
entropy T*S EENTRO = 0.10074897
eigenvalues EBANDS = -29183.37159153
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70253.97232927 eV
energy without entropy = 70253.87158030 energy(sigma->0) = 70253.93874628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1557: real time 0.1556
SETDIJ: cpu time 0.0510: real time 0.0510
EDDAV: cpu time 123.8837: real time 123.9328
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5540: real time 0.5627
MIXING: cpu time 0.0338: real time 0.0339
--------------------------------------------
LOOP: cpu time 124.6818: real time 124.7395
eigenvalue-minimisations : 9752
total energy-change (2. order) :-0.8911898E+00 (-0.8713511E+00)
number of electron 1526.0005039 magnetization
augmentation part 286.6124419 magnetization
Broyden mixing:
rms(total) = 0.33452E+02 rms(broyden)= 0.33452E+02
rms(prec ) = 0.34310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5889
2.5215 1.9364 1.9364 1.1066 1.1066 0.7951 0.7951 0.5264 0.5264 0.3906
0.3906 0.4806 0.4806 0.5228 0.3586 0.3586 0.3729 0.3729 0.3648 0.3648
0.2894 0.2894 0.0900 0.2727 0.1235 0.2151 0.1730 0.1892 0.1579 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645282.07580120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7266.45881450
PAW double counting = 1996170.18677517 -1994403.41540328
entropy T*S EENTRO = 0.12609180
eigenvalues EBANDS = -29260.94380756
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70253.08113946 eV
energy without entropy = 70252.95504767 energy(sigma->0) = 70253.03910886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1593: real time 0.1593
SETDIJ: cpu time 0.0752: real time 0.0752
EDDAV: cpu time 115.0145: real time 115.0914
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.8483: real time 0.8554
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 116.1439: real time 116.2278
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.2748029E+01 (-0.4518394E+01)
number of electron 1526.0004936 magnetization
augmentation part 286.5000943 magnetization
Broyden mixing:
rms(total) = 0.31495E+02 rms(broyden)= 0.31495E+02
rms(prec ) = 0.32166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
2.5218 2.0900 2.0900 1.2024 1.2024 0.8359 0.8359 0.5264 0.5264 0.3906
0.3906 0.5529 0.4818 0.4818 0.3586 0.3586 0.3762 0.3762 0.3720 0.3720
0.2926 0.2926 0.2640 0.0900 0.2092 0.2092 0.1235 0.1729 0.1812 0.1672
0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645347.44363087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7265.28846011
PAW double counting = 1989347.03724845 -1987600.37891399
entropy T*S EENTRO = 0.07080605
eigenvalues EBANDS = -29176.98532976
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70250.33311002 eV
energy without entropy = 70250.26230397 energy(sigma->0) = 70250.30950800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1580: real time 0.1580
SETDIJ: cpu time 0.0476: real time 0.0476
EDDAV: cpu time 114.1831: real time 114.2590
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5865: real time 0.5938
MIXING: cpu time 0.0354: real time 0.0354
--------------------------------------------
LOOP: cpu time 115.0150: real time 115.0981
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.1030551E+02 (-0.1570485E+01)
number of electron 1526.0004917 magnetization
augmentation part 286.6483855 magnetization
Broyden mixing:
rms(total) = 0.30169E+02 rms(broyden)= 0.30169E+02
rms(prec ) = 0.30867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
2.5420 2.3002 2.3002 1.3212 1.3212 0.8486 0.8486 0.5264 0.5264 0.3906
0.3906 0.6106 0.4983 0.4983 0.4488 0.4488 0.3581 0.3581 0.3399 0.3399
0.3165 0.3165 0.2935 0.2935 0.0900 0.2490 0.2490 0.1235 0.1730 0.1860
0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645296.62468138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7262.73502329
PAW double counting = 1982736.42742017 -1981013.49456812
entropy T*S EENTRO = 0.01199571
eigenvalues EBANDS = -29191.16103894
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70260.63862076 eV
energy without entropy = 70260.62662505 energy(sigma->0) = 70260.63462219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1510: real time 0.1509
SETDIJ: cpu time 0.0509: real time 0.0509
EDDAV: cpu time 116.2401: real time 116.2971
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6769: real time 0.6862
MIXING: cpu time 0.0398: real time 0.0398
--------------------------------------------
LOOP: cpu time 117.1622: real time 117.2285
eigenvalue-minimisations : 9848
total energy-change (2. order) :-0.9364681E+00 (-0.3370378E+01)
number of electron 1526.0004905 magnetization
augmentation part 287.4910748 magnetization
Broyden mixing:
rms(total) = 0.27574E+02 rms(broyden)= 0.27574E+02
rms(prec ) = 0.28543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6286
2.5856 2.3562 2.3562 1.3864 1.3864 0.8512 0.8512 0.5264 0.5264 0.3906
0.3906 0.6074 0.6074 0.6186 0.4689 0.4689 0.3581 0.3581 0.3547 0.3547
0.3493 0.3493 0.3259 0.0900 0.2631 0.2631 0.2647 0.2361 0.1235 0.1730
0.1855 0.1577 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645100.30384582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7258.17877249
PAW double counting = 1981663.83989492 -1979979.36747854
entropy T*S EENTRO = -0.04660694
eigenvalues EBANDS = -29345.34305351
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70259.70215264 eV
energy without entropy = 70259.74875958 energy(sigma->0) = 70259.71768829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1620: real time 0.1620
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 119.0744: real time 119.1920
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6152: real time 0.6215
MIXING: cpu time 0.0425: real time 0.0425
--------------------------------------------
LOOP: cpu time 119.9515: real time 120.0753
eigenvalue-minimisations : 10144
total energy-change (2. order) : 0.2324429E+02 (-0.7043957E+01)
number of electron 1526.0004882 magnetization
augmentation part 287.0549884 magnetization
Broyden mixing:
rms(total) = 0.24294E+02 rms(broyden)= 0.24294E+02
rms(prec ) = 0.25124E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6227
2.6317 2.4254 2.4254 1.3868 1.3868 0.7912 0.7912 0.5264 0.5264 0.3906
0.3906 0.6398 0.6398 0.6668 0.4744 0.4744 0.3582 0.3582 0.3545 0.3545
0.3543 0.3543 0.3303 0.0900 0.2480 0.2480 0.2547 0.2547 0.2432 0.1235
0.1730 0.1885 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644900.23240114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.79572246
PAW double counting = 2026186.49794288 -2024524.21724869
entropy T*S EENTRO = -0.15981131
eigenvalues EBANDS = -29493.48223386
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70282.94644038 eV
energy without entropy = 70283.10625169 energy(sigma->0) = 70282.99971082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.4070: real time 0.4069
SETDIJ: cpu time 0.2325: real time 0.2324
EDDAV: cpu time 111.7786: real time 111.8339
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.5374: real time 0.5438
MIXING: cpu time 0.0456: real time 0.0456
--------------------------------------------
LOOP: cpu time 113.0073: real time 113.0689
eigenvalue-minimisations : 9968
total energy-change (2. order) :-0.5106065E+01 (-0.4573432E+01)
number of electron 1526.0004934 magnetization
augmentation part 286.7706883 magnetization
Broyden mixing:
rms(total) = 0.25660E+02 rms(broyden)= 0.25660E+02
rms(prec ) = 0.26288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
2.5577 2.5577 2.6588 1.3953 1.3953 0.7167 0.7167 0.7320 0.7320 0.5265
0.5265 0.3906 0.3906 0.6439 0.4804 0.4804 0.3582 0.3582 0.3603 0.3603
0.3594 0.3594 0.2896 0.2896 0.0900 0.2841 0.2729 0.2598 0.2598 0.2346
0.1235 0.1730 0.1858 0.1577 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645020.12024018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7258.98807017
PAW double counting = 1993667.36265339 -1991977.39903532
entropy T*S EENTRO = -0.04525291
eigenvalues EBANDS = -29413.69029019
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70277.84037500 eV
energy without entropy = 70277.88562791 energy(sigma->0) = 70277.85545931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1880: real time 0.1879
SETDIJ: cpu time 0.0501: real time 0.0501
EDDAV: cpu time 89.6728: real time 89.7539
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5117: real time 0.5228
MIXING: cpu time 0.0544: real time 0.0544
--------------------------------------------
LOOP: cpu time 90.4808: real time 90.5730
eigenvalue-minimisations : 9552
total energy-change (2. order) : 0.2269978E+01 (-0.7259158E+00)
number of electron 1526.0004875 magnetization
augmentation part 286.1379781 magnetization
Broyden mixing:
rms(total) = 0.24887E+02 rms(broyden)= 0.24887E+02
rms(prec ) = 0.25485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
2.7407 2.7407 2.6399 1.3955 1.3955 0.8100 0.8100 0.7108 0.7108 0.5265
0.5265 0.3906 0.3906 0.6374 0.4895 0.4895 0.4085 0.4085 0.3579 0.3579
0.3524 0.3524 0.3485 0.3485 0.3322 0.0900 0.2626 0.2626 0.2503 0.2379
0.2379 0.1235 0.1730 0.1877 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645020.59844221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7260.41210954
PAW double counting = 1988037.29932024 -1986350.17343599
entropy T*S EENTRO = -0.09003290
eigenvalues EBANDS = -29409.48363555
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70280.11035317 eV
energy without entropy = 70280.20038607 energy(sigma->0) = 70280.14036414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1775: real time 0.1775
SETDIJ: cpu time 0.0555: real time 0.0554
EDDAV: cpu time 89.3718: real time 89.4309
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5034: real time 0.5135
MIXING: cpu time 0.0468: real time 0.0468
--------------------------------------------
LOOP: cpu time 90.1584: real time 90.2276
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.3198262E+01 (-0.2630959E+01)
number of electron 1526.0004804 magnetization
augmentation part 285.7820521 magnetization
Broyden mixing:
rms(total) = 0.22063E+02 rms(broyden)= 0.22063E+02
rms(prec ) = 0.22522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
2.8714 2.8714 2.5298 1.3915 1.3915 0.8449 0.8449 0.8871 0.8871 0.5264
0.5264 0.3906 0.3906 0.5523 0.5523 0.5990 0.4666 0.4666 0.3580 0.3580
0.3539 0.3539 0.3597 0.3597 0.0900 0.3165 0.3165 0.2703 0.2703 0.1235
0.2407 0.2407 0.2191 0.1730 0.1873 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645031.74670164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7260.33793410
PAW double counting = 1968217.88315276 -1966561.54672471
entropy T*S EENTRO = -0.17046754
eigenvalues EBANDS = -29370.58957217
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70276.91209084 eV
energy without entropy = 70277.08255839 energy(sigma->0) = 70276.96891336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1581: real time 0.1580
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 91.1181: real time 91.1760
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5686: real time 0.5804
MIXING: cpu time 0.0478: real time 0.0479
--------------------------------------------
LOOP: cpu time 91.9479: real time 92.0176
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.2571819E+01 (-0.5287312E+01)
number of electron 1526.0004736 magnetization
augmentation part 286.6405348 magnetization
Broyden mixing:
rms(total) = 0.17810E+02 rms(broyden)= 0.17809E+02
rms(prec ) = 0.18416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.8932 2.8932 2.5001 1.3978 1.3978 0.9192 0.9192 0.8968 0.8968 0.5264
0.5264 0.3906 0.3906 0.5514 0.5514 0.5744 0.4647 0.4647 0.3580 0.3580
0.3554 0.3554 0.3668 0.3668 0.0900 0.3035 0.3035 0.2655 0.2655 0.2473
0.2473 0.1235 0.2070 0.2070 0.1730 0.1883 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644639.98359219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.96714662
PAW double counting = 1977952.01795965 -1976359.31927917
entropy T*S EENTRO = -0.21530019
eigenvalues EBANDS = -29693.87113328
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70274.34027146 eV
energy without entropy = 70274.55557166 energy(sigma->0) = 70274.41203819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1524: real time 0.1523
SETDIJ: cpu time 0.0488: real time 0.0488
EDDAV: cpu time 75.8259: real time 75.8801
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4650: real time 0.4768
MIXING: cpu time 0.0519: real time 0.0519
--------------------------------------------
LOOP: cpu time 76.5475: real time 76.6134
eigenvalue-minimisations : 9680
total energy-change (2. order) : 0.1152101E+02 (-0.9570124E+00)
number of electron 1526.0004744 magnetization
augmentation part 286.6766414 magnetization
Broyden mixing:
rms(total) = 0.17080E+02 rms(broyden)= 0.17080E+02
rms(prec ) = 0.17472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
3.0078 3.0078 2.3053 1.5091 1.5091 1.2145 1.2145 0.8316 0.8316 0.5264
0.5264 0.3906 0.3906 0.5278 0.5278 0.5807 0.4779 0.4779 0.4963 0.4963
0.3581 0.3581 0.3497 0.3497 0.3392 0.3392 0.3423 0.0900 0.2733 0.2733
0.2723 0.2723 0.1235 0.2219 0.2219 0.1730 0.1876 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644652.72088982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.58611913
PAW double counting = 1982484.25954462 -1980898.74980679
entropy T*S EENTRO = -0.23107373
eigenvalues EBANDS = -29662.02708507
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70285.86127837 eV
energy without entropy = 70286.09235210 energy(sigma->0) = 70285.93830295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1747: real time 0.1746
SETDIJ: cpu time 0.0490: real time 0.0490
EDDAV: cpu time 72.4896: real time 72.5431
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.4603: real time 0.4702
MIXING: cpu time 0.0516: real time 0.0516
--------------------------------------------
LOOP: cpu time 73.2284: real time 73.2917
eigenvalue-minimisations : 9192
total energy-change (2. order) : 0.1606436E+02 (-0.2000597E+01)
number of electron 1526.0004751 magnetization
augmentation part 285.8363694 magnetization
Broyden mixing:
rms(total) = 0.16785E+02 rms(broyden)= 0.16785E+02
rms(prec ) = 0.17181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
3.1535 3.1535 2.3013 1.5633 1.5633 1.2940 1.2940 0.8403 0.8403 0.5264
0.5264 0.3906 0.3906 0.5294 0.5294 0.6230 0.5521 0.5521 0.4764 0.4764
0.3581 0.3581 0.3498 0.3498 0.3403 0.3403 0.0900 0.3323 0.3044 0.2757
0.2757 0.2571 0.2571 0.1235 0.2156 0.2156 0.1730 0.1877 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644818.39703074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.38394812
PAW double counting = 1968642.37074063 -1967035.01897992
entropy T*S EENTRO = -0.20626240
eigenvalues EBANDS = -29505.95124939
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70301.92563633 eV
energy without entropy = 70302.13189873 energy(sigma->0) = 70301.99439046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1589: real time 0.1589
SETDIJ: cpu time 0.0595: real time 0.0595
EDDAV: cpu time 76.0793: real time 76.1354
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4600: real time 0.4710
MIXING: cpu time 0.0576: real time 0.0576
--------------------------------------------
LOOP: cpu time 76.8189: real time 76.8859
eigenvalue-minimisations : 9800
total energy-change (2. order) : 0.5452281E+01 (-0.1751494E+01)
number of electron 1526.0004747 magnetization
augmentation part 285.5314780 magnetization
Broyden mixing:
rms(total) = 0.15748E+02 rms(broyden)= 0.15748E+02
rms(prec ) = 0.15961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
3.1910 3.1910 2.3503 1.6043 1.6043 1.3229 1.3229 0.8409 0.8409 0.5264
0.5264 0.3906 0.3906 0.5483 0.5483 0.6416 0.5682 0.5682 0.4751 0.4751
0.3581 0.3581 0.3483 0.3483 0.3507 0.3507 0.0900 0.3327 0.2996 0.2996
0.2713 0.2713 0.2753 0.2584 0.1235 0.2224 0.2224 0.1730 0.1877 0.1576
0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644714.90396881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.18258913
PAW double counting = 1969340.66662701 -1967756.29966508
entropy T*S EENTRO = -0.08316842
eigenvalues EBANDS = -29581.92896674
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70307.37791712 eV
energy without entropy = 70307.46108554 energy(sigma->0) = 70307.40563993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1655: real time 0.1654
SETDIJ: cpu time 0.0541: real time 0.0541
EDDAV: cpu time 78.6855: real time 78.7508
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4785: real time 0.4907
MIXING: cpu time 0.0563: real time 0.0563
--------------------------------------------
LOOP: cpu time 79.4435: real time 79.5209
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.9725218E+00 (-0.8843856E+00)
number of electron 1526.0004813 magnetization
augmentation part 285.6382224 magnetization
Broyden mixing:
rms(total) = 0.15628E+02 rms(broyden)= 0.15628E+02
rms(prec ) = 0.15920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
3.2206 3.2206 2.3057 1.6472 1.6472 1.3193 1.3193 0.8480 0.8480 0.5264
0.5264 0.6010 0.6010 0.3906 0.3906 0.6084 0.5544 0.5544 0.4722 0.4722
0.4173 0.4173 0.3580 0.3580 0.3501 0.3501 0.3382 0.3382 0.0900 0.3186
0.3186 0.2746 0.2746 0.2579 0.2579 0.1235 0.2173 0.2173 0.1730 0.1877
0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644593.93275364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.10141260
PAW double counting = 1989362.19551731 -1987797.52518772
entropy T*S EENTRO = -0.04985916
eigenvalues EBANDS = -29683.12820406
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70306.40539536 eV
energy without entropy = 70306.45525452 energy(sigma->0) = 70306.42201508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1558: real time 0.1557
SETDIJ: cpu time 0.0501: real time 0.0500
EDDAV: cpu time 75.3421: real time 75.3987
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4536: real time 0.4663
MIXING: cpu time 0.0570: real time 0.0570
--------------------------------------------
LOOP: cpu time 76.0620: real time 76.1313
eigenvalue-minimisations : 9632
total energy-change (2. order) : 0.2949098E+01 (-0.6169695E+00)
number of electron 1526.0004832 magnetization
augmentation part 285.5532293 magnetization
Broyden mixing:
rms(total) = 0.15404E+02 rms(broyden)= 0.15404E+02
rms(prec ) = 0.15721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
3.2338 3.2338 2.3050 1.6571 1.6571 1.3101 1.3101 0.8545 0.8545 0.5264
0.5264 0.6239 0.6239 0.3906 0.3906 0.6041 0.5545 0.5545 0.4770 0.4770
0.4247 0.4247 0.3581 0.3581 0.3496 0.3496 0.3407 0.3407 0.0900 0.3173
0.3173 0.2744 0.2744 0.2566 0.2566 0.1235 0.2158 0.2158 0.1730 0.1877
0.1576 0.1576 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644569.02093461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.07605804
PAW double counting = 1994087.71200325 -1992524.50661850
entropy T*S EENTRO = 0.06707409
eigenvalues EBANDS = -29704.71755867
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70309.35449365 eV
energy without entropy = 70309.28741956 energy(sigma->0) = 70309.33213562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1513: real time 0.1513
SETDIJ: cpu time 0.0469: real time 0.0469
EDDAV: cpu time 75.1822: real time 75.2359
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.4610: real time 0.4722
MIXING: cpu time 0.0588: real time 0.0588
--------------------------------------------
LOOP: cpu time 75.9037: real time 75.9685
eigenvalue-minimisations : 9640
total energy-change (2. order) : 0.4401220E+01 (-0.1907395E+00)
number of electron 1526.0004821 magnetization
augmentation part 285.4267460 magnetization
Broyden mixing:
rms(total) = 0.15191E+02 rms(broyden)= 0.15191E+02
rms(prec ) = 0.15462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
3.2541 3.2541 2.3181 1.6663 1.6663 1.2968 1.2968 0.8629 0.8629 0.6553
0.6553 0.5264 0.5264 0.3906 0.3906 0.5980 0.5574 0.5574 0.4779 0.4779
0.4232 0.4232 0.3581 0.3581 0.3490 0.3490 0.3400 0.3400 0.0900 0.3161
0.3161 0.2586 0.2586 0.2731 0.2731 0.2555 0.2555 0.1235 0.2168 0.2168
0.1730 0.1877 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644565.90067477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7258.35638226
PAW double counting = 1992258.57658219 -1990688.29539497
entropy T*S EENTRO = 0.03333900
eigenvalues EBANDS = -29711.75899026
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70313.75571349 eV
energy without entropy = 70313.72237449 energy(sigma->0) = 70313.74460049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1532: real time 0.1532
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 76.2890: real time 76.3504
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.4138: real time 0.4220
MIXING: cpu time 0.0638: real time 0.0638
--------------------------------------------
LOOP: cpu time 76.9734: real time 77.0430
eigenvalue-minimisations : 9784
total energy-change (2. order) : 0.1251670E+01 (-0.6264432E-01)
number of electron 1526.0004820 magnetization
augmentation part 285.2660629 magnetization
Broyden mixing:
rms(total) = 0.14982E+02 rms(broyden)= 0.14982E+02
rms(prec ) = 0.15214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
2.2795 1.6380 1.6380 1.3376 1.3376 1.1364 0.7555 0.7555 0.7632 0.7632
0.6173 0.6173 0.6841 0.6841 0.7037 0.4398 0.4398 0.2187 0.2187 0.5159
0.5159 0.4301 0.4301 0.4451 0.0465 0.1184 0.1184 0.3401 0.3401 0.2508
0.2508 0.2931 0.2709 0.2709 0.1575 0.1821 0.1974 0.1974 0.2264 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -644583.72318239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7259.24600193
PAW double counting = 1993084.26499994 -1991510.45697963
entropy T*S EENTRO = -0.07539228
eigenvalues EBANDS = -29696.99253386
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70315.00738375 eV
energy without entropy = 70315.08277603 energy(sigma->0) = 70315.03251451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1728: real time 0.1728
SETDIJ: cpu time 0.0565: real time 0.0564
EDDAV: cpu time 77.7834: real time 77.8652
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.4583: real time 0.4642
MIXING: cpu time 0.0570: real time 0.0570
--------------------------------------------
LOOP: cpu time 78.5336: real time 78.6212
eigenvalue-minimisations : 9960
total energy-change (2. order) :-0.2198957E+02 (-0.7234650E+01)
number of electron 1526.0004920 magnetization
augmentation part 284.7706531 magnetization
Broyden mixing:
rms(total) = 0.16928E+02 rms(broyden)= 0.16927E+02
rms(prec ) = 0.17975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5686
2.2972 1.6175 1.6175 1.4230 1.4230 1.3295 0.7555 0.7555 0.7393 0.7393
0.7089 0.7089 0.6206 0.6206 0.7404 0.3152 0.3152 0.4663 0.4663 0.0781
0.3955 0.3955 0.4263 0.4263 0.4297 0.1082 0.1082 0.0677 0.3400 0.3261
0.3261 0.2478 0.2478 0.2719 0.2719 0.1599 0.1732 0.1985 0.1985 0.2274
0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645026.85844375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.47845157
PAW double counting = 1923208.48197402 -1921581.16902625
entropy T*S EENTRO = -0.05550948
eigenvalues EBANDS = -29339.60410737
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70293.01780878 eV
energy without entropy = 70293.07331826 energy(sigma->0) = 70293.03631194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1575: real time 0.1575
SETDIJ: cpu time 0.0541: real time 0.0541
EDDAV: cpu time 72.8196: real time 72.8896
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5067: real time 0.5138
MIXING: cpu time 0.0543: real time 0.0543
--------------------------------------------
LOOP: cpu time 73.5959: real time 73.6730
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.1039280E+01 (-0.1025980E+01)
number of electron 1526.0004893 magnetization
augmentation part 284.2347949 magnetization
Broyden mixing:
rms(total) = 0.17447E+02 rms(broyden)= 0.17447E+02
rms(prec ) = 0.18465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5707
2.3552 1.9019 1.5989 1.5989 1.3601 1.3601 0.7319 0.7319 0.7880 0.7880
0.8138 0.3456 0.3456 0.6589 0.6589 0.5932 0.5932 0.4184 0.4184 0.1957
0.1957 0.4266 0.4266 0.3792 0.3792 0.0559 0.3766 0.3766 0.1695 0.1695
0.1447 0.1447 0.3074 0.3074 0.1594 0.2437 0.2437 0.2726 0.2726 0.2159
0.2159 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645037.39236037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.63794112
PAW double counting = 1920885.97263554 -1919258.01642100
entropy T*S EENTRO = -0.05195793
eigenvalues EBANDS = -29330.91577858
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70291.97852882 eV
energy without entropy = 70292.03048674 energy(sigma->0) = 70291.99584813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1508: real time 0.1507
SETDIJ: cpu time 0.0487: real time 0.0487
EDDAV: cpu time 77.2983: real time 77.3483
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5018: real time 0.5072
MIXING: cpu time 0.0551: real time 0.0551
--------------------------------------------
LOOP: cpu time 78.0585: real time 78.1138
eigenvalue-minimisations : 9976
total energy-change (2. order) :-0.6256169E+01 (-0.2690110E+00)
number of electron 1526.0004902 magnetization
augmentation part 284.1775919 magnetization
Broyden mixing:
rms(total) = 0.17863E+02 rms(broyden)= 0.17863E+02
rms(prec ) = 0.18952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
2.3986 1.9023 1.5971 1.5971 1.3635 1.3635 0.8130 0.8130 0.6480 0.6480
0.4638 0.4638 0.8404 0.6667 0.6667 0.6040 0.6040 0.3541 0.3541 0.3830
0.3830 0.4342 0.4342 0.4099 0.4099 0.3854 0.3854 0.1396 0.1396 0.0906
0.0906 0.3198 0.3198 0.1462 0.1584 0.2466 0.2466 0.2754 0.2700 0.2700
0.2136 0.2136 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645020.56710051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7271.18163306
PAW double counting = 1915548.20731819 -1913917.08325979
entropy T*S EENTRO = -0.05823179
eigenvalues EBANDS = -29358.70246985
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70285.72235935 eV
energy without entropy = 70285.78059114 energy(sigma->0) = 70285.74176995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1504: real time 0.1504
SETDIJ: cpu time 0.0482: real time 0.0482
EDDAV: cpu time 73.8765: real time 73.9260
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4777: real time 0.4865
MIXING: cpu time 0.0680: real time 0.0680
--------------------------------------------
LOOP: cpu time 74.6237: real time 74.6821
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.7597700E+01 (-0.2428355E+00)
number of electron 1526.0004902 magnetization
augmentation part 284.1667152 magnetization
Broyden mixing:
rms(total) = 0.18411E+02 rms(broyden)= 0.18411E+02
rms(prec ) = 0.19619E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
2.3945 1.9518 1.6206 1.6206 1.3629 1.3629 0.6884 0.6884 0.8635 0.8635
0.3714 0.8558 0.6743 0.6743 0.6059 0.6059 0.4675 0.4675 0.3344 0.3344
0.4187 0.4187 0.4278 0.4278 0.0197 0.4105 0.4105 0.1196 0.1196 0.3627
0.3505 0.3505 0.2803 0.2803 0.1831 0.1831 0.1585 0.2757 0.2489 0.2489
0.1859 0.2005 0.2314 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645043.34771511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7271.47494592
PAW double counting = 1914163.72894993 -1912534.44957258
entropy T*S EENTRO = -0.07625062
eigenvalues EBANDS = -29341.95016846
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70278.12465913 eV
energy without entropy = 70278.20090974 energy(sigma->0) = 70278.15007600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1774: real time 0.1773
SETDIJ: cpu time 0.1259: real time 0.1258
EDDAV: cpu time 73.6322: real time 73.6892
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5328: real time 0.5397
MIXING: cpu time 0.0545: real time 0.0545
--------------------------------------------
LOOP: cpu time 74.5261: real time 74.5899
eigenvalue-minimisations : 9352
total energy-change (2. order) :-0.7908186E+00 (-0.2923470E+00)
number of electron 1526.0004915 magnetization
augmentation part 284.3295959 magnetization
Broyden mixing:
rms(total) = 0.17717E+02 rms(broyden)= 0.17717E+02
rms(prec ) = 0.19140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
2.3572 2.0140 1.4530 1.4530 1.1887 1.1887 1.1753 1.1753 0.7803 0.7803
0.6948 0.6948 0.6183 0.6183 0.4643 0.4643 0.4531 0.4531 0.2875 0.2875
0.0721 0.0721 0.5033 0.0083 0.4300 0.4300 0.3532 0.3532 0.1074 0.2675
0.2675 0.1573 0.1573 0.2955 0.2642 0.2481 0.2481 0.2230 0.2230 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645041.76130184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7271.67206725
PAW double counting = 1909148.49164972 -1907516.02653585
entropy T*S EENTRO = -0.07366993
eigenvalues EBANDS = -29347.71283886
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70277.33384053 eV
energy without entropy = 70277.40751046 energy(sigma->0) = 70277.35839717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1537: real time 0.1537
SETDIJ: cpu time 0.0644: real time 0.0644
EDDAV: cpu time 70.1411: real time 70.1943
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4591: real time 0.4695
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 70.8743: real time 70.9379
eigenvalue-minimisations : 8848
total energy-change (2. order) :-0.1731523E+02 (-0.6052901E+01)
number of electron 1526.0005150 magnetization
augmentation part 282.3412283 magnetization
Broyden mixing:
rms(total) = 0.16485E+02 rms(broyden)= 0.16484E+02
rms(prec ) = 0.18413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
2.3538 2.2066 1.4557 1.4557 1.4352 1.1808 1.1808 0.9791 0.8501 0.8501
0.7484 0.7484 0.6106 0.6106 0.4663 0.4663 0.5286 0.5286 0.1054 0.1054
0.4425 0.4425 0.4531 0.0011 0.3740 0.3740 0.2011 0.2011 0.2981 0.2981
0.1200 0.1894 0.1894 0.1602 0.1602 0.2954 0.2335 0.2335 0.2526 0.2526
0.2307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645064.55450820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7288.41901672
PAW double counting = 1959378.04836068 -1957711.49269142
entropy T*S EENTRO = -0.19477782
eigenvalues EBANDS = -29392.95125469
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70260.01861530 eV
energy without entropy = 70260.21339312 energy(sigma->0) = 70260.08354124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1587: real time 0.1586
SETDIJ: cpu time 0.0483: real time 0.0483
EDDAV: cpu time 76.0185: real time 76.0686
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4576: real time 0.4707
MIXING: cpu time 0.0529: real time 0.0528
--------------------------------------------
LOOP: cpu time 76.7397: real time 76.8028
eigenvalue-minimisations : 9748
total energy-change (2. order) :-0.4006523E+01 (-0.2568331E+01)
number of electron 1526.0005035 magnetization
augmentation part 281.4604638 magnetization
Broyden mixing:
rms(total) = 0.17007E+02 rms(broyden)= 0.17007E+02
rms(prec ) = 0.18489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
2.3580 2.2314 1.4326 1.4326 1.4019 1.1898 1.1898 1.1347 0.8703 0.8703
0.7362 0.7362 0.7023 0.7023 0.4706 0.4706 0.5514 0.5514 0.0670 0.0670
0.2562 0.2562 0.0013 0.3906 0.3906 0.4574 0.4282 0.4282 0.3400 0.3400
0.0916 0.2750 0.2750 0.1584 0.1584 0.2957 0.2198 0.2198 0.2432 0.2432
0.2545 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645128.39257889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.49477554
PAW double counting = 1971077.76138255 -1969393.18074856
entropy T*S EENTRO = -0.08306393
eigenvalues EBANDS = -29355.33214467
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70256.01209207 eV
energy without entropy = 70256.09515600 energy(sigma->0) = 70256.03978005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1518: real time 0.1517
SETDIJ: cpu time 0.0474: real time 0.0474
EDDAV: cpu time 70.6285: real time 70.6789
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.5025: real time 0.5087
MIXING: cpu time 0.0528: real time 0.0528
--------------------------------------------
LOOP: cpu time 71.3862: real time 71.4427
eigenvalue-minimisations : 8856
total energy-change (2. order) : 0.1665235E+02 (-0.9865923E+00)
number of electron 1526.0004907 magnetization
augmentation part 280.5934139 magnetization
Broyden mixing:
rms(total) = 0.16572E+02 rms(broyden)= 0.16572E+02
rms(prec ) = 0.17654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
2.3578 2.2048 1.6337 1.4384 1.4384 1.2294 1.0529 1.0529 0.9267 0.9267
0.8656 0.8656 0.5993 0.5993 0.6849 0.6849 0.4482 0.4482 0.4705 0.4705
0.2412 0.2412 0.0562 0.0562 0.4930 0.4930 0.0254 0.4556 0.0910 0.3452
0.3452 0.1572 0.1572 0.2648 0.2648 0.3060 0.3060 0.2811 0.2588 0.2588
0.2251 0.2251 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645138.82912175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.93871644
PAW double counting = 1973992.88756357 -1972298.64439453
entropy T*S EENTRO = -0.01752552
eigenvalues EBANDS = -29340.41526202
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70272.66444623 eV
energy without entropy = 70272.68197175 energy(sigma->0) = 70272.67028807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1593: real time 0.1593
SETDIJ: cpu time 0.0590: real time 0.0590
EDDAV: cpu time 64.0787: real time 64.1367
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.4359: real time 0.4445
MIXING: cpu time 0.0698: real time 0.0698
--------------------------------------------
LOOP: cpu time 64.8081: real time 64.8747
eigenvalue-minimisations : 9568
total energy-change (2. order) : 0.1555942E+02 (-0.8056438E+00)
number of electron 1526.0004854 magnetization
augmentation part 280.0664460 magnetization
Broyden mixing:
rms(total) = 0.16693E+02 rms(broyden)= 0.16693E+02
rms(prec ) = 0.17362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
2.3725 2.3725 1.8652 1.4523 1.4523 1.0194 1.0194 1.1229 0.9833 0.9833
0.8504 0.8504 0.6512 0.6512 0.7439 0.7439 0.4274 0.4274 0.5311 0.5311
0.2377 0.2377 0.5199 0.5199 0.0810 0.0810 0.0211 0.4604 0.0700 0.3382
0.3382 0.3381 0.3381 0.2595 0.2595 0.1593 0.1593 0.2993 0.2781 0.2530
0.2530 0.2208 0.2208 0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645198.72416734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7295.75452859
PAW double counting = 1978825.69718455 -1977128.23015829
entropy T*S EENTRO = -0.05609553
eigenvalues EBANDS = -29268.96189602
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70288.22386600 eV
energy without entropy = 70288.27996154 energy(sigma->0) = 70288.24256452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1700: real time 0.1700
SETDIJ: cpu time 0.0469: real time 0.0469
EDDAV: cpu time 60.7447: real time 60.8035
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 60.9646: real time 61.0233
eigenvalue-minimisations : 9160
total energy-change (2. order) : 0.1530415E+02 (-0.8426542E+00)
number of electron 1526.0004854 magnetization
augmentation part 280.0664460 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 524176.27245950
-Hartree energ DENC = -645373.55146413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7295.41879822
PAW double counting = 1980529.37159496 -1978829.58183767
entropy T*S EENTRO = -0.03033830
eigenvalues EBANDS = -29080.84320733
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70303.52801579 eV
energy without entropy = 70303.55835409 energy(sigma->0) = 70303.53812856
--------------------------------------------------------------------------------------------------------
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 -74.7327 7 -80.4075 8 -74.2501 9 -75.1918 10 -73.3142
11 -74.4755 12 -73.2077 13 -75.2293 14 -73.2130 15 -74.8661
16 -73.9915 17 -73.6084 18 -74.7597 19-158.6098 20 -73.8812
21 -74.0214 22 -72.0950 23 -74.4067 24 -73.3694 25 -75.1280
26 -80.7311 27 -74.9957 28 -73.5449 29 -73.3274 30 -74.6836
31 -75.6620 32 -83.8880 33 -74.9653 34 -73.6955 35 -74.3483
36 -72.7879 37 -76.5229 38 -78.1924 39 -74.8177 40 -73.5161
41 -72.9419 42 -74.7213 43 -74.5452 44 -74.4668 45 -74.8671
46 -73.6780 47 -74.4379 48 -73.4319 49 -75.8357 50 -75.7653
51 -74.9407 52 -73.9254 53 -73.7783 54 -74.6855 55 -81.7700
56 -74.2066 57 -74.1573 58 -73.4066 59 -74.4896 60 -73.4682
61 -75.8909 62 -73.5462 63 -75.0432 64 -73.7827 65 -73.4046
66 -74.6281 67 -75.0491 68 -73.4994 69 -74.8724 70 -72.4535
71 -74.3341 72 -73.1473 73 -75.6114 74 -76.6407 75 -74.7631
76 -73.6241 77 -73.4089 78 -74.8451 79-158.7339 80 -74.9072
81 -73.7257 82 -79.8079 83 -74.4676 84 -73.4905 85 -75.3779
86 -78.5527 87 -74.7610 88 -73.7127 89 -74.0140 90 -74.6826
91 -76.7950 92 -74.1790 93 -74.3904 94 -72.9180 95 -74.3425
96 -73.5622 97 -74.8587 98 -80.5696 99 -75.0042 100 -73.6226
101 -73.6716 102 -74.6169 103 -79.8679 104 -73.5624 105 -73.8786
106 -73.0535 107 -74.4683 108 -73.1832 109-114.4853
E-fermi : 6.9168 XC(G=0): -9.7542 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -116.4173 2.00000
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5 -79.4242 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 0.4456: real time 0.4516
FORLOC: cpu time 0.1473: real time 0.1473
FORNL : cpu time 6.5143: real time 6.5181
STRESS: cpu time 16.4822: real time 16.4837
FORCOR: cpu time 0.3112: real time 0.3111
FORHAR: cpu time 0.2034: real time 0.2033
MIXING: cpu time 0.0576: real time 0.0576
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8581.08345 8581.08345 8581.08345
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Hartree595824.66782594412.17177************ -889.46179 2874.38768 -2107.83446
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-------------------------------------------------------------------------------------
Total 5193.5420606 70394.3469224 3591.1249348 -13840.5086018 -14625.8794725 3069.4401979
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.241E+03 -.119E+03 -.892E+04 0.697E-10 0.215E-10 -.233E-09 -.105E+02 -.551E+02 -.203E+03 -.231E+03 0.170E+03 0.910E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77586 0.79015 5.77318 -0.476012 1.416403 0.450091
2.71298 2.22285 22.18638 -334.616125 -243.943394 -107.063043
0.77586 0.79015 15.16994 0.041455 -0.006106 1.368425
2.34197 2.35626 13.60383 0.110807 0.499962 1.604973
0.77586 0.79015 12.03772 -0.353933 0.287817 0.413819
2.34197 2.35626 16.73605 0.063966 -0.014634 0.115442
8.45844 2.47682 21.07865 -11.431473 12.173941 409.130935
2.34197 2.35626 7.33938 -0.188993 -0.779414 -3.364359
0.77586 0.79015 8.90551 0.184319 0.113627 -1.296396
2.34197 2.35626 19.86826 -1.317219 0.053437 -5.072057
0.77586 0.79015 18.30216 0.885410 -0.488509 -1.612038
2.34197 2.35626 10.47161 0.038384 -0.002070 -1.359174
0.77586 3.92237 5.77318 0.138577 -0.488417 1.224211
2.41630 4.94181 22.65432 -2.829094 4.338658 2.770869
0.77586 3.92237 15.16994 0.089743 0.171931 1.025021
2.34197 5.48848 13.60383 0.186069 -0.013217 1.565109
0.77586 3.92237 12.03772 -0.249781 0.280223 0.639789
2.34197 5.48848 16.73605 0.009878 0.146978 0.020179
7.49830 3.44452 23.30223 -392635.6485411887581.621636-402446.378313
2.34197 5.48848 7.33938 -0.025716 -0.083301 -3.032176
0.77586 3.92237 8.90551 -0.317045 -0.123625 -0.682331
2.34197 5.48848 19.86826 -0.019175 0.117566 -0.282716
0.77586 3.92237 18.30216 0.393102 -0.071255 -2.684005
2.34197 5.48848 10.47161 0.075834 0.232069 -0.976752
0.77586 7.05459 5.77318 -2.987229 -2.308653 -1.078324
8.54885 3.01424 24.05380 344.375590 -139.988356 251.926515
0.77586 7.05459 15.16994 0.030929 -0.136134 1.169387
2.34197 8.62070 13.60383 0.089800 -0.362567 1.976035
0.77586 7.05459 12.03772 -0.130534 -0.430067 0.591291
2.34197 8.62070 16.73605 -0.092062 0.009129 0.162479
6.89377 5.94491 22.87195 -31.583463 -1.777346 9.857455
2.34197 8.62070 7.33938 -275.188200 218.396603 690.322895
0.77586 7.05459 8.90551 0.240671 0.286813 -0.911727
2.34197 8.62070 19.86826 -0.472353 0.743106 -0.238056
0.77586 7.05459 18.30216 -0.282504 0.602319 -2.249387
2.34197 8.62070 10.47161 -0.183294 -0.090636 -2.131966
3.90808 0.79015 5.77318 2.552474 4.743688 -2.592906
6.41346 2.87014 22.48196 -174.366675 -115.433700 -131.454978
3.90808 0.79015 15.16994 0.012524 -0.034019 1.330256
5.47419 2.35626 13.60383 0.088991 0.487700 1.334094
3.90808 0.79015 12.03772 0.347816 0.175677 0.507718
5.47419 2.35626 16.73605 -0.202356 0.061651 0.272396
5.06201 4.03676 22.91765 -3.972439 29.202183 8.370553
5.47419 2.35626 7.33938 0.108066 0.283265 -3.489160
3.90808 0.79015 8.90551 -0.343811 0.110099 -1.486851
5.47419 2.35626 19.86826 -6.896556 -3.543111 -3.707702
3.90808 0.79015 18.30216 -0.267420 0.564652 -1.509002
5.47419 2.35626 10.47161 0.104063 0.501529 -0.722969
3.90808 3.92237 5.77318 0.060301 -0.555256 0.789061
7.13580 3.43663 20.62675 -41.026116 37.362014 -9.893339
3.90808 3.92237 15.16994 -0.057992 0.141082 1.149038
5.47419 5.48848 13.60383 -0.058555 -0.010160 1.279950
3.90808 3.92237 12.03772 0.209332 0.350033 0.775149
5.47419 5.48848 16.73605 -0.012716 0.089091 0.149833
8.01555 7.26817 22.42565 -304.973814 -444.349862 193.322115
5.47419 5.48848 7.33938 0.259447 -0.539534 -3.168366
3.90808 3.92237 8.90551 0.329750 -0.035947 -0.663840
5.47419 5.48848 19.86826 -0.589043 0.365398 0.436286
3.90808 3.92237 18.30216 0.794020 -0.488539 -1.904932
5.47419 5.48848 10.47161 0.022861 -0.170671 -0.460365
3.90808 7.05459 5.77318 18.238117 -19.569800 -10.923627
6.06084 8.61774 22.63859 -4.484997 2.649173 2.453651
3.90808 7.05459 15.16994 -0.036444 -0.072154 0.777372
5.47419 8.62070 13.60383 0.090932 -0.247346 1.671459
3.90808 7.05459 12.03772 0.271617 -0.467994 0.696114
5.47419 8.62070 16.73605 0.002860 -0.146677 0.136241
2.38097 8.44103 26.47936 0.151196 -0.420293 -0.232784
5.47419 8.62070 7.33938 0.229987 0.239464 -3.042842
3.90808 7.05459 8.90551 -0.216086 -0.013296 -0.732484
5.47419 8.62070 19.86826 -0.302529 0.315456 -0.370476
3.90808 7.05459 18.30216 0.302702 -0.019103 -2.301745
5.47419 8.62070 10.47161 -0.282134 -0.145506 -0.954368
7.04030 0.79015 5.77318 -0.134872 0.756010 0.797489
6.27648 4.69464 24.69320 4.755458 -4.165407 16.441482
7.04030 0.79015 15.16994 0.005871 -0.099434 1.125031
8.60641 2.35626 13.60383 -0.194257 0.409309 1.334620
7.04030 0.79015 12.03772 0.060839 0.251080 0.556507
8.60641 2.35626 16.73605 -0.021412 0.188778 0.340670
7.50584 3.40824 23.30997 392411.481958************** 402447.036489
8.60641 2.35626 7.33938 0.120884 -0.037336 -3.553259
7.04030 0.79015 8.90551 0.193356 0.609194 -0.692636
8.60641 2.35626 19.86826 64.930066 -51.739725 -410.368304
7.04030 0.79015 18.30216 -0.307179 -0.004496 -2.311616
8.60641 2.35626 10.47161 -0.125925 0.349990 -0.876472
7.04030 3.92237 5.77318 -0.277809 -0.364800 1.491485
8.06302 4.57258 22.49981 93.155471 146.977245 -110.098335
7.04030 3.92237 15.16994 -0.065750 0.146139 0.991714
8.60641 5.48848 13.60383 -0.154998 -0.006695 1.226640
7.04030 3.92237 12.03772 0.028433 0.220250 0.368983
8.60641 5.48848 16.73605 0.102945 0.354316 -0.084191
5.08160 5.97245 24.98234 -15.059375 15.789943 3.364407
8.60641 5.48848 7.33938 -0.023240 -0.239538 -3.274504
7.04030 3.92237 8.90551 0.030084 -0.111369 -0.512532
8.60641 5.48848 19.86826 1.019045 1.444561 -0.825893
7.04030 3.92237 18.30216 -0.682742 0.663744 -5.504933
8.60641 5.48848 10.47161 -0.143446 -0.113970 -0.475044
7.04030 7.05459 5.77318 -0.058277 -0.214264 1.182403
8.64163 8.14800 22.04830 331.769890 460.920191 -191.188354
7.04030 7.05459 15.16994 0.035380 -0.030248 1.159594
8.60641 8.62070 13.60383 -0.232967 -0.262388 1.541885
7.04030 7.05459 12.03772 0.037315 -0.350550 0.871684
8.60641 8.62070 16.73605 0.120118 -0.155088 0.088742
3.66362 2.90973 22.50572 317.853376 219.931208 108.099538
8.60641 8.62070 7.33938 1.097263 0.316685 -3.250005
7.04030 7.05459 8.90551 0.063404 -0.486004 -0.177887
8.60641 8.62070 19.86826 0.120562 2.633635 -7.244732
7.04030 7.05459 18.30216 0.161003 -0.480105 -1.907998
8.60641 8.62070 10.47161 0.325947 -0.112394 -1.104004
2.70666 8.33147 6.42507 255.364424 -198.473229 -676.329319
-----------------------------------------------------------------------------------
total drift: -0.485957 -3.906809 -20.543019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 70303.5280157905 eV
energy without entropy= 70303.5583540876 energy(sigma->0) = 70303.53812856
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2613: real time 0.2612
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 6190.9522: real time 6195.3415
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 2.164 5.923 4.929 13.016
2 2.377 6.255 5.155 13.786
3 2.179 6.008 3.495 11.682
4 2.171 5.986 2.935 11.092
5 2.163 5.961 2.684 10.808
6 2.178 6.017 3.454 11.649
7 2.450 6.537 5.913 14.900
8 2.172 5.998 3.141 11.311
9 2.184 5.993 3.949 12.126
10 2.144 5.900 2.674 10.718
11 2.178 5.989 3.518 11.686
12 2.164 5.976 2.796 10.936
13 2.161 5.905 4.259 12.325
14 2.063 5.807 1.503 9.373
15 2.182 6.014 3.641 11.837
16 2.175 5.996 3.131 11.302
17 2.172 5.981 3.037 11.191
18 2.181 6.022 3.517 11.720
19 2.648 6.171 8.121 16.940
20 2.167 5.995 2.976 11.139
21 2.172 5.983 3.271 11.426
22 2.119 5.863 1.618 9.600
23 2.179 5.985 3.551 11.715
24 2.166 5.980 2.855 11.001
25 2.164 5.927 4.616 12.707
26 2.419 6.433 6.590 15.442
27 2.184 6.017 3.726 11.927
28 2.170 5.984 2.946 11.100
29 2.168 5.970 2.891 11.029
30 2.179 6.019 3.455 11.652
31 2.240 6.140 4.940 13.321
32 2.380 6.472 6.831 15.684
33 2.179 5.993 3.871 12.043
34 2.130 5.874 2.351 10.355
35 2.181 5.985 3.481 11.647
36 2.159 5.961 2.600 10.720
37 2.186 5.962 5.648 13.796
38 2.386 6.469 6.316 15.172
39 2.182 6.013 3.625 11.819
40 2.170 5.988 2.907 11.064
41 2.164 5.961 2.721 10.846
42 2.180 6.019 3.474 11.674
43 2.230 6.120 4.489 12.839
44 2.174 6.001 3.262 11.438
45 2.181 5.986 3.792 11.958
46 2.167 5.940 3.163 11.269
47 2.182 5.991 3.518 11.691
48 2.168 5.981 2.929 11.078
49 2.169 5.914 4.762 12.845
50 2.327 6.208 5.256 13.790
51 2.182 6.016 3.678 11.877
52 2.174 5.997 3.092 11.263
53 2.174 5.982 3.116 11.273
54 2.179 6.021 3.486 11.687
55 2.438 6.415 5.879 14.732
56 2.172 5.996 3.142 11.310
57 2.173 5.983 3.348 11.504
58 2.132 5.903 2.540 10.575
59 2.184 5.999 3.593 11.776
60 2.169 5.983 2.936 11.088
61 2.210 5.999 5.586 13.795
62 2.057 5.806 1.537 9.399
63 2.184 6.016 3.740 11.940
64 2.173 5.990 3.038 11.201
65 2.168 5.972 2.920 11.061
66 2.179 6.018 3.427 11.625
67 1.985 5.760 2.962 10.707
68 2.163 5.987 2.826 10.976
69 2.179 5.990 3.796 11.965
70 2.121 5.869 1.764 9.754
71 2.184 5.995 3.549 11.728
72 2.164 5.974 2.779 10.917
73 2.164 5.906 4.539 12.610
74 2.329 6.128 5.278 13.735
75 2.181 6.010 3.581 11.772
76 2.171 5.988 2.957 11.116
77 2.171 5.975 2.941 11.087
78 2.182 6.019 3.535 11.736
79 2.649 6.164 8.088 16.902
80 2.178 6.009 3.481 11.669
81 2.169 5.974 3.144 11.288
82 2.446 6.489 5.549 14.484
83 2.179 5.988 3.602 11.769
84 2.168 5.982 2.951 11.101
85 2.162 5.906 4.369 12.437
86 2.342 6.422 6.294 15.058
87 2.181 6.013 3.565 11.759
88 2.172 5.992 2.993 11.156
89 2.176 5.986 3.227 11.389
90 2.180 6.018 3.472 11.670
91 2.188 5.943 5.355 13.486
92 2.171 5.995 3.159 11.325
93 2.179 5.995 3.462 11.636
94 2.139 5.905 2.353 10.396
95 2.195 6.022 3.603 11.819
96 2.169 5.985 2.975 11.129
97 2.155 5.893 3.936 11.984
98 2.402 6.257 5.270 13.930
99 2.183 6.018 3.719 11.920
100 2.171 5.988 2.967 11.126
101 2.173 5.980 3.066 11.219
102 2.177 6.014 3.392 11.583
103 2.399 6.405 5.722 14.526
104 2.164 5.982 2.877 11.023
105 2.170 5.980 3.242 11.392
106 2.144 5.902 2.550 10.597
107 2.183 5.993 3.567 11.743
108 2.164 5.973 2.793 10.931
109 1.331 3.084 11.512 15.927
--------------------------------------------------
tot 239.13 653.53 412.10 1304.77
total amount of memory used by VASP MPI-rank0 435998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22845. 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): 6337.746
User time (sec): 5301.328
System time (sec): 1036.418
Elapsed time (sec): 6360.381
Maximum memory used (kb): 903764.
Average memory used (kb): 0.
Minor page faults: 857486
Major page faults: 0
Voluntary context switches: 85660