vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.28 00:22:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.289 0.272 0.808- 38 2.50 55 2.63 14 2.90 19 2.91
3 0.083 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.250 0.250 0.473- 17 2.71 53 2.71 41 2.71 5 2.71 51 2.71 15 2.71 39 2.71 3 2.71
5 0.083 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.250 0.250 0.581- 15 2.71 51 2.71 39 2.71 3 2.71 23 2.71 59 2.71 11 2.71 47 2.71
7 0.085 0.081 0.747- 26 2.49 34 2.73 106 2.75 10 2.75 82 2.78 74 2.92 43 3.11 31 3.12
8 0.250 0.250 0.255- 21 2.71 57 2.71 45 2.71 9 2.71 49 2.71 13 2.71 37 2.71 1 2.71
9 0.083 0.084 0.310- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.250 0.250 0.690- 23 2.71 59 2.71 47 2.71 11 2.71 55 2.71 7 2.75 19 2.85 43 3.05
11 0.083 0.084 0.636- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71
12 0.250 0.250 0.364- 21 2.71 57 2.71 45 2.71 9 2.71 53 2.71 17 2.71 41 2.71 5 2.71
13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.257 0.579 0.799- 109 2.31 31 2.52 19 2.60 55 2.82 2 2.90 50 3.00
15 0.083 0.417 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.250 0.584 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.250 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.083 0.424 0.751- 14 2.60 74 2.65 86 2.76 94 2.78 22 2.78 82 2.85 10 2.85 2 2.91
20 0.250 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71
21 0.083 0.417 0.310- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.250 0.584 0.690- 31 2.47 23 2.71 59 2.71 35 2.71 71 2.71 19 2.78 55 2.83
23 0.083 0.417 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.250 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.260 0.907 0.779- 43 2.05 31 2.06 7 2.49 34 2.55 109 2.85
27 0.083 0.750 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.083 0.750 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71
30 0.250 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.141 0.755 0.745- 26 2.06 34 2.42 22 2.47 14 2.52 86 2.93 106 3.05 94 3.09 7 3.12
32 0.250 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.083 0.750 0.310- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 43 2.42 31 2.42 26 2.55 11 2.71 47 2.71 35 2.71 71 2.71 7 2.73
35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.250 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.552 0.240 0.803- 2 2.50 55 2.60 91 2.73 79 2.77 43 2.93
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.583 0.250 0.473- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.250 0.581- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71
43 0.412 0.025 0.745- 26 2.05 34 2.42 70 2.47 62 2.52 38 2.93 10 3.05 46 3.09 7 3.11
44 0.583 0.250 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.310- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.250 0.690- 55 2.54 59 2.71 47 2.71 95 2.71 83 2.71 79 2.78 91 3.09 43 3.09
47 0.416 0.084 0.636- 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71 6 2.71
48 0.583 0.250 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.572 0.594 0.784- 109 1.33 91 2.24 55 2.50 103 2.50 58 2.70 14 3.00 62 3.00
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.583 0.584 0.581- 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.432 0.406 0.743- 50 2.50 46 2.54 38 2.60 2 2.63 58 2.66 10 2.71 14 2.82 22 2.83
91 2.94 109 3.03 59 3.08
56 0.583 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.416 0.417 0.310- 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- 103 2.66 55 2.66 50 2.70 59 2.71 95 2.71 71 2.71 107 2.71 91 2.95
109 3.20
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
55 3.08
60 0.583 0.584 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 2.71 101 2.71
61 0.416 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.589 0.910 0.799- 109 2.33 43 2.52 79 2.60 103 2.82 98 2.89 50 3.00
63 0.416 0.750 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.750 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71
66 0.583 0.917 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.559 0.604 0.061-
68 0.583 0.917 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.750 0.310- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 43 2.47 47 2.71 83 2.71 71 2.71 107 2.71 79 2.78 103 2.83
71 0.416 0.750 0.636- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.750 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.895 0.271 0.798- 91 2.32 79 2.64 19 2.65 7 2.92 82 3.11
75 0.750 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.250 0.473- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.250 0.581- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71
79 0.743 0.084 0.751- 62 2.60 74 2.64 38 2.77 46 2.78 70 2.78 82 2.85 106 2.85 98 2.91
80 0.916 0.250 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.310- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.250 0.690- 23 2.71 11 2.71 95 2.71 83 2.71 7 2.78 79 2.85 19 2.85 74 3.11
83 0.750 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.250 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.927 0.614 0.803- 98 2.51 103 2.60 91 2.72 19 2.76 31 2.93
87 0.750 0.417 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
89 0.750 0.417 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.736 0.431 0.765- 50 2.24 74 2.32 86 2.72 38 2.73 103 2.93 55 2.94 58 2.95 94 3.09
46 3.09
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.750 0.417 0.310- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 103 2.54 23 2.71 95 2.71 35 2.71 107 2.71 19 2.78 91 3.09 31 3.09
95 0.750 0.417 0.636- 58 2.71 94 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 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.750 0.750 0.201- 68 2.71 104 2.71 92 2.71 56 2.71
98 0.894 0.878 0.808- 86 2.51 103 2.63 62 2.89 79 2.91
99 0.750 0.750 0.527- 66 2.71 102 2.71 90 2.71 54 2.71 100 2.71 64 2.71 88 2.71 52 2.71
100 0.916 0.917 0.473- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.750 0.750 0.418- 64 2.71 100 2.71 88 2.71 52 2.71 72 2.71 108 2.71 60 2.71 96 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 0.760 0.735 0.743- 50 2.50 94 2.54 86 2.60 98 2.63 58 2.66 106 2.71 62 2.82 70 2.83
91 2.93 109 3.04 107 3.08
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 0.750 0.750 0.310- 72 2.71 108 2.71 96 2.71 60 2.71 104 2.71 68 2.71 92 2.71 56 2.71
106 0.916 0.917 0.690- 11 2.71 83 2.71 35 2.71 107 2.71 103 2.71 7 2.75 79 2.85 31 3.05
107 0.750 0.750 0.636- 70 2.71 106 2.71 94 2.71 58 2.71 102 2.71 66 2.71 90 2.71 54 2.71
103 3.08
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 0.473 0.693 0.789- 50 1.33 14 2.31 62 2.33 26 2.85 55 3.03 103 3.04 58 3.20
-----------------------------------------------------------------------------
| |
| 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)
0.083046250 0.083616580 0.200716290
0.288746960 0.272198760 0.807670220
0.083046250 0.083616580 0.527068540
0.249712920 0.250283250 0.472677120
0.083046250 0.083616580 0.418285710
0.249712920 0.250283250 0.581459950
0.085378660 0.081251460 0.746950160
0.249712920 0.250283250 0.255110830
0.083046250 0.083616580 0.309502880
0.249712920 0.250283250 0.690242780
0.083046250 0.083616580 0.635851370
0.249712920 0.250283250 0.363894290
0.083046250 0.416949920 0.200716290
0.257294040 0.578516030 0.799365070
0.083046250 0.416949920 0.527068540
0.249712920 0.583616580 0.472677120
0.083046250 0.416949920 0.418285710
0.249712920 0.583616580 0.581459950
0.082830640 0.423723870 0.750617380
0.249712920 0.583616580 0.255110830
0.083046250 0.416949920 0.309502880
0.249712920 0.583616580 0.690242780
0.083046250 0.416949920 0.635851370
0.249712920 0.583616580 0.363894290
0.083046250 0.750283250 0.200716290
0.259973930 0.906876040 0.778817380
0.083046250 0.750283250 0.527068540
0.249712920 0.916949920 0.472677120
0.083046250 0.750283250 0.418285710
0.249712920 0.916949920 0.581459950
0.141429090 0.754553420 0.745209120
0.249712920 0.916949920 0.255110830
0.083046250 0.750283250 0.309502880
0.249712920 0.916949920 0.690242780
0.083046250 0.750283250 0.635851370
0.249712920 0.916949920 0.363894290
0.416379590 0.083616580 0.200716290
0.552303640 0.239813960 0.803105680
0.416379590 0.083616580 0.527068540
0.583046250 0.250283250 0.472677120
0.416379590 0.083616580 0.418285710
0.583046250 0.250283250 0.581459950
0.411931400 0.025176030 0.745045510
0.583046250 0.250283250 0.255110830
0.416379590 0.083616580 0.309502880
0.583046250 0.250283250 0.690242780
0.416379590 0.083616580 0.635851370
0.583046250 0.250283250 0.363894290
0.416379590 0.416949920 0.200716290
0.572077350 0.594258960 0.783781730
0.416379590 0.416949920 0.527068540
0.583046250 0.583616580 0.472677120
0.416379590 0.416949920 0.418285710
0.583046250 0.583616580 0.581459950
0.431940820 0.406483060 0.742679350
0.583046250 0.583616580 0.255110830
0.416379590 0.416949920 0.309502880
0.583046250 0.583616580 0.690242780
0.416379590 0.416949920 0.635851370
0.583046250 0.583616580 0.363894290
0.416379590 0.750283250 0.200716290
0.588504060 0.909814940 0.799218240
0.416379590 0.750283250 0.527068540
0.583046250 0.916949920 0.472677120
0.416379590 0.750283250 0.418285710
0.583046250 0.916949920 0.581459950
0.559309320 0.604115970 0.061474270
0.583046250 0.916949920 0.255110830
0.416379590 0.750283250 0.309502880
0.583046250 0.916949920 0.690242780
0.416379590 0.750283250 0.635851370
0.583046250 0.916949920 0.363894290
0.749712920 0.083616580 0.200716290
0.895226410 0.271389000 0.797739950
0.749712920 0.083616580 0.527068540
0.916379590 0.250283250 0.472677120
0.749712920 0.083616580 0.418285710
0.916379590 0.250283250 0.581459950
0.743104410 0.083981220 0.750555280
0.916379590 0.250283250 0.255110830
0.749712920 0.083616580 0.309502880
0.916379590 0.250283250 0.690242780
0.749712920 0.083616580 0.635851370
0.916379590 0.250283250 0.363894290
0.749712920 0.416949920 0.200716290
0.926746480 0.613949800 0.803007720
0.749712920 0.416949920 0.527068540
0.916379590 0.583616580 0.472677120
0.749712920 0.416949920 0.418285710
0.916379590 0.583616580 0.581459950
0.736024960 0.431004540 0.764712060
0.916379590 0.583616580 0.255110830
0.749712920 0.416949920 0.309502880
0.916379590 0.583616580 0.690242780
0.749712920 0.416949920 0.635851370
0.916379590 0.583616580 0.363894290
0.749712920 0.750283250 0.200716290
0.893711310 0.878075340 0.807824680
0.749712920 0.750283250 0.527068540
0.916379590 0.916949920 0.472677120
0.749712920 0.750283250 0.418285710
0.916379590 0.916949920 0.581459950
0.760247880 0.734600950 0.742667190
0.916379590 0.916949920 0.255110830
0.749712920 0.750283250 0.309502880
0.916379590 0.916949920 0.690242780
0.749712920 0.750283250 0.635851370
0.916379590 0.916949920 0.363894290
0.472557040 0.693110270 0.789032850
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)
0.08304625 0.08361658 0.20071629
0.28874696 0.27219876 0.80767022
0.08304625 0.08361658 0.52706854
0.24971292 0.25028325 0.47267712
0.08304625 0.08361658 0.41828571
0.24971292 0.25028325 0.58145995
0.08537866 0.08125146 0.74695016
0.24971292 0.25028325 0.25511083
0.08304625 0.08361658 0.30950288
0.24971292 0.25028325 0.69024278
0.08304625 0.08361658 0.63585137
0.24971292 0.25028325 0.36389429
0.08304625 0.41694992 0.20071629
0.25729404 0.57851603 0.79936507
0.08304625 0.41694992 0.52706854
0.24971292 0.58361658 0.47267712
0.08304625 0.41694992 0.41828571
0.24971292 0.58361658 0.58145995
0.08283064 0.42372387 0.75061738
0.24971292 0.58361658 0.25511083
0.08304625 0.41694992 0.30950288
0.24971292 0.58361658 0.69024278
0.08304625 0.41694992 0.63585137
0.24971292 0.58361658 0.36389429
0.08304625 0.75028325 0.20071629
0.25997393 0.90687604 0.77881738
0.08304625 0.75028325 0.52706854
0.24971292 0.91694992 0.47267712
0.08304625 0.75028325 0.41828571
0.24971292 0.91694992 0.58145995
0.14142909 0.75455342 0.74520912
0.24971292 0.91694992 0.25511083
0.08304625 0.75028325 0.30950288
0.24971292 0.91694992 0.69024278
0.08304625 0.75028325 0.63585137
0.24971292 0.91694992 0.36389429
0.41637959 0.08361658 0.20071629
0.55230364 0.23981396 0.80310568
0.41637959 0.08361658 0.52706854
0.58304625 0.25028325 0.47267712
0.41637959 0.08361658 0.41828571
0.58304625 0.25028325 0.58145995
0.41193140 0.02517603 0.74504551
0.58304625 0.25028325 0.25511083
0.41637959 0.08361658 0.30950288
0.58304625 0.25028325 0.69024278
0.41637959 0.08361658 0.63585137
0.58304625 0.25028325 0.36389429
0.41637959 0.41694992 0.20071629
0.57207735 0.59425896 0.78378173
0.41637959 0.41694992 0.52706854
0.58304625 0.58361658 0.47267712
0.41637959 0.41694992 0.41828571
0.58304625 0.58361658 0.58145995
0.43194082 0.40648306 0.74267935
0.58304625 0.58361658 0.25511083
0.41637959 0.41694992 0.30950288
0.58304625 0.58361658 0.69024278
0.41637959 0.41694992 0.63585137
0.58304625 0.58361658 0.36389429
0.41637959 0.75028325 0.20071629
0.58850406 0.90981494 0.79921824
0.41637959 0.75028325 0.52706854
0.58304625 0.91694992 0.47267712
0.41637959 0.75028325 0.41828571
0.58304625 0.91694992 0.58145995
0.55930932 0.60411597 0.06147427
0.58304625 0.91694992 0.25511083
0.41637959 0.75028325 0.30950288
0.58304625 0.91694992 0.69024278
0.41637959 0.75028325 0.63585137
0.58304625 0.91694992 0.36389429
0.74971292 0.08361658 0.20071629
0.89522641 0.27138900 0.79773995
0.74971292 0.08361658 0.52706854
0.91637959 0.25028325 0.47267712
0.74971292 0.08361658 0.41828571
0.91637959 0.25028325 0.58145995
0.74310441 0.08398122 0.75055528
0.91637959 0.25028325 0.25511083
0.74971292 0.08361658 0.30950288
0.91637959 0.25028325 0.69024278
0.74971292 0.08361658 0.63585137
0.91637959 0.25028325 0.36389429
0.74971292 0.41694992 0.20071629
0.92674648 0.61394980 0.80300772
0.74971292 0.41694992 0.52706854
0.91637959 0.58361658 0.47267712
0.74971292 0.41694992 0.41828571
0.91637959 0.58361658 0.58145995
0.73602496 0.43100454 0.76471206
0.91637959 0.58361658 0.25511083
0.74971292 0.41694992 0.30950288
0.91637959 0.58361658 0.69024278
0.74971292 0.41694992 0.63585137
0.91637959 0.58361658 0.36389429
0.74971292 0.75028325 0.20071629
0.89371131 0.87807534 0.80782468
0.74971292 0.75028325 0.52706854
0.91637959 0.91694992 0.47267712
0.74971292 0.75028325 0.41828571
0.91637959 0.91694992 0.58145995
0.76024788 0.73460095 0.74266719
0.91637959 0.91694992 0.25511083
0.74971292 0.75028325 0.30950288
0.91637959 0.91694992 0.69024278
0.74971292 0.75028325 0.63585137
0.91637959 0.91694992 0.36389429
0.47255704 0.69311027 0.78903285
position of ions in cartesian coordinates (Angst):
0.78035738 0.78571657 5.77928435
2.71325701 2.55775920 23.25549095
0.78035738 0.78571657 15.17604259
2.34646741 2.35182660 13.60993412
0.78035738 0.78571657 12.04382593
2.34646741 2.35182660 16.74215078
0.80227424 0.76349234 21.50716004
2.34646741 2.35182660 7.34548266
0.78035738 0.78571657 8.91160927
2.34646741 2.35182660 19.87436744
0.78035738 0.78571657 18.30825925
2.34646741 2.35182660 10.47771746
0.78035738 3.91793664 5.77928435
2.41770461 5.43611844 23.01635827
0.78035738 3.91793664 15.17604259
2.34646741 5.48404657 13.60993412
0.78035738 3.91793664 12.04382593
2.34646741 5.48404657 16.74215078
0.77833136 3.98158914 21.61275141
2.34646741 5.48404657 7.34548266
0.78035738 3.91793664 8.91160927
2.34646741 5.48404657 19.87436744
0.78035738 3.91793664 18.30825925
2.34646741 5.48404657 10.47771746
0.78035738 7.05015660 5.77928435
2.44288663 8.52160581 22.42472247
0.78035738 7.05015660 15.17604259
2.34646741 8.61626664 13.60993412
0.78035738 7.05015660 12.04382593
2.34646741 8.61626664 16.74215078
1.32896107 7.09028194 21.45702975
2.34646741 8.61626664 7.34548266
0.78035738 7.05015660 8.91160927
2.34646741 8.61626664 19.87436744
0.78035738 7.05015660 18.30825925
2.34646741 8.61626664 10.47771746
3.91257744 0.78571657 5.77928435
5.18980952 2.25345025 23.12406278
3.91257744 0.78571657 15.17604259
5.47868738 2.35182660 13.60993412
3.91257744 0.78571657 12.04382593
5.47868738 2.35182660 16.74215078
3.87077931 0.23657059 21.45231888
5.47868738 2.35182660 7.34548266
3.91257744 0.78571657 8.91160927
5.47868738 2.35182660 19.87436744
3.91257744 0.78571657 18.30825925
5.47868738 2.35182660 10.47771746
3.91257744 3.91793664 5.77928435
5.37561635 5.58404940 22.56766249
3.91257744 3.91793664 15.17604259
5.47868738 5.48404657 13.60993412
3.91257744 3.91793664 12.04382593
5.47868738 5.48404657 16.74215078
4.05880103 3.81958311 21.38418933
5.47868738 5.48404657 7.34548266
3.91257744 3.91793664 8.91160927
5.47868738 5.48404657 19.87436744
3.91257744 3.91793664 18.30825925
5.47868738 5.48404657 10.47771746
3.91257744 7.05015660 5.77928435
5.52997256 8.54922165 23.01213055
3.91257744 7.05015660 15.17604259
5.47868738 8.61626664 13.60993412
3.91257744 7.05015660 12.04382593
5.47868738 8.61626664 16.74215078
5.25563951 5.67667237 1.77004710
5.47868738 8.61626664 7.34548266
3.91257744 7.05015660 8.91160927
5.47868738 8.61626664 19.87436744
3.91257744 7.05015660 18.30825925
5.47868738 8.61626664 10.47771746
7.04479741 0.78571657 5.77928435
8.41213820 2.55015016 22.96956570
7.04479741 0.78571657 15.17604259
8.61090744 2.35182660 13.60993412
7.04479741 0.78571657 12.04382593
8.61090744 2.35182660 16.74215078
6.98269949 0.78914297 21.61096334
8.61090744 2.35182660 7.34548266
7.04479741 0.78571657 8.91160927
8.61090744 2.35182660 19.87436744
7.04479741 0.78571657 18.30825925
8.61090744 2.35182660 10.47771746
7.04479741 3.91793664 5.77928435
8.70832158 5.76907753 23.12124218
7.04479741 3.91793664 15.17604259
8.61090744 5.48404657 13.60993412
7.04479741 3.91793664 12.04382593
8.61090744 5.48404657 16.74215078
6.91617630 4.05000312 22.01858376
8.61090744 5.48404657 7.34548266
7.04479741 3.91793664 8.91160927
8.61090744 5.48404657 19.87436744
7.04479741 3.91793664 18.30825925
8.61090744 5.48404657 10.47771746
7.04479741 7.05015660 5.77928435
8.39790132 8.25097542 23.25993836
7.04479741 7.05015660 15.17604259
8.61090744 8.61626664 13.60993412
7.04479741 7.05015660 12.04382593
8.61090744 8.61626664 16.74215078
7.14379084 6.90279536 21.38383920
8.61090744 8.61626664 7.34548266
7.04479741 7.05015660 8.91160927
8.61090744 8.61626664 19.87436744
7.04479741 7.05015660 18.30825925
8.61090744 8.61626664 10.47771746
4.44045784 6.51292155 22.71885956
--------------------------------------------------------------------------------------------------------
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 436012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22859. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1207
Maximum index for augmentation-charges 629 (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 0.0514: real time 0.0514
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2204: real time 0.2204
SETDIJ: cpu time 0.0890: real time 0.0890
EDDAV: cpu time 135.4346: real time 135.5193
DOS: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 135.7513: real time 135.8359
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.1335327E+05 (-0.7042082E+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 = 473628.91459565
-Hartree energ DENC = -668691.99155089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.40709238
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01169471
eigenvalues EBANDS = -12386.61417665
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13353.26835887 eV
energy without entropy = 13353.25666416 energy(sigma->0) = 13353.26446064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 118.2589: real time 118.3340
DOS: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 118.2637: real time 118.3387
eigenvalue-minimisations : 7892
total energy-change (2. order) :-0.1383508E+05 (-0.1335107E+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 = 473628.91459565
-Hartree energ DENC = -668691.99155089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.40709238
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01086480
eigenvalues EBANDS = -26221.66789575
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -481.80791973 eV
energy without entropy = -481.79705494 energy(sigma->0) = -481.80429813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 146.6005: real time 146.6696
DOS: cpu time 0.0047: real time 0.0048
--------------------------------------------
LOOP: cpu time 146.6057: real time 146.6747
eigenvalue-minimisations : 10008
total energy-change (2. order) :-0.6727524E+03 (-0.6431657E+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 = 473628.91459565
-Hartree energ DENC = -668691.99155089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.40709238
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.10964805
eigenvalues EBANDS = -26894.32148171
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1154.56028895 eV
energy without entropy = -1154.45064090 energy(sigma->0) = -1154.52373960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 141.3713: real time 141.4475
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 141.3759: real time 141.4520
eigenvalue-minimisations : 9200
total energy-change (2. order) :-0.2783858E+02 (-0.2690522E+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 = 473628.91459565
-Hartree energ DENC = -668691.99155089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.40709238
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.12524291
eigenvalues EBANDS = -26922.14446648
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1182.39886858 eV
energy without entropy = -1182.27362567 energy(sigma->0) = -1182.35712094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 147.0439: real time 147.1155
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6719: real time 0.6793
MIXING: cpu time 0.0078: real time 0.0078
--------------------------------------------
LOOP: cpu time 147.7284: real time 147.8074
eigenvalue-minimisations : 10040
total energy-change (2. order) :-0.1516713E+01 (-0.1486285E+01)
number of electron 1526.0004478 magnetization
augmentation part 255.8454462 magnetization
Broyden mixing:
rms(total) = 0.18174E+02 rms(broyden)= 0.18166E+02
rms(prec ) = 0.18681E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668691.99155089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.40709238
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.12971379
eigenvalues EBANDS = -26923.65670831
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1183.91558129 eV
energy without entropy = -1183.78586750 energy(sigma->0) = -1183.87234336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1834: real time 0.1834
SETDIJ: cpu time 0.0789: real time 0.0789
EDDAV: cpu time 160.0971: real time 160.1612
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7342: real time 0.7441
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 161.1086: real time 161.1827
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.1051167E+04 (-0.5795721E+03)
number of electron 1526.0006980 magnetization
augmentation part 268.5499729 magnetization
Broyden mixing:
rms(total) = 0.23339E+02 rms(broyden)= 0.23333E+02
rms(prec ) = 0.41745E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3654
0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -672257.70397969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7174.68601376
PAW double counting = 183542.63077024 -181843.30404334
entropy T*S EENTRO = -0.03870936
eigenvalues EBANDS = -24066.73884260
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2235.08218480 eV
energy without entropy = -2235.04347545 energy(sigma->0) = -2235.06928168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2012: real time 0.2012
SETDIJ: cpu time 0.0809: real time 0.0809
EDDAV: cpu time 144.0343: real time 144.1031
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6597: real time 0.6696
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 144.9918: real time 145.0706
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.2771349E+02 (-0.2110441E+04)
number of electron 1526.0008193 magnetization
augmentation part 282.6471893 magnetization
Broyden mixing:
rms(total) = 0.19492E+02 rms(broyden)= 0.19485E+02
rms(prec ) = 0.42679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4857
0.8706 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -666497.46882151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7171.77624949
PAW double counting = 186511.32182219 -184824.52484165
entropy T*S EENTRO = -0.01540119
eigenvalues EBANDS = -29839.27129012
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2262.79567660 eV
energy without entropy = -2262.78027541 energy(sigma->0) = -2262.79054287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2053: real time 0.2053
SETDIJ: cpu time 0.0809: real time 0.0809
EDDAV: cpu time 153.7104: real time 153.7821
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6886: real time 0.6955
MIXING: cpu time 0.0095: real time 0.0095
--------------------------------------------
LOOP: cpu time 154.6995: real time 154.7780
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.1000587E+04 (-0.2095061E+04)
number of electron 1526.0009033 magnetization
augmentation part 288.6782989 magnetization
Broyden mixing:
rms(total) = 0.24080E+02 rms(broyden)= 0.24073E+02
rms(prec ) = 0.47603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4381
1.0940 0.1558 0.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -664039.69487495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.62857826
PAW double counting = 194646.16986792 -192966.69472794
entropy T*S EENTRO = 0.00554351
eigenvalues EBANDS = -33291.18342372
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3263.38243073 eV
energy without entropy = -3263.38797424 energy(sigma->0) = -3263.38427856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1888: real time 0.1889
SETDIJ: cpu time 0.0736: real time 0.0735
EDDAV: cpu time 152.3755: real time 152.4682
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7045: real time 0.7135
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 153.3589: real time 153.4607
eigenvalue-minimisations : 10648
total energy-change (2. order) : 0.2124053E+04 (-0.5846402E+03)
number of electron 1526.0006212 magnetization
augmentation part 273.5172623 magnetization
Broyden mixing:
rms(total) = 0.98432E+01 rms(broyden)= 0.98309E+01
rms(prec ) = 0.14208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
1.9248 0.3905 0.1345 0.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -666824.24213164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.34763473
PAW double counting = 205172.38896056 -203484.00559778
entropy T*S EENTRO = -0.01371209
eigenvalues EBANDS = -28396.19085716
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1139.32909719 eV
energy without entropy = -1139.31538509 energy(sigma->0) = -1139.32452649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2213: real time 0.2213
SETDIJ: cpu time 0.0898: real time 0.0898
EDDAV: cpu time 155.4132: real time 155.4814
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6791: real time 0.6881
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 156.4243: real time 156.5014
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.1299083E+03 (-0.3897803E+03)
number of electron 1526.0005492 magnetization
augmentation part 272.6070004 magnetization
Broyden mixing:
rms(total) = 0.10519E+02 rms(broyden)= 0.10514E+02
rms(prec ) = 0.15632E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5956
2.1406 0.3592 0.0720 0.1303 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667209.94013640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7171.74910510
PAW double counting = 222744.55824279 -221085.79016878
entropy T*S EENTRO = -0.01816647
eigenvalues EBANDS = -28105.18285251
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1269.23737008 eV
energy without entropy = -1269.21920361 energy(sigma->0) = -1269.23131459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3972: real time 0.3971
SETDIJ: cpu time 0.0700: real time 0.0700
EDDAV: cpu time 154.1740: real time 154.2406
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6688: real time 0.6791
MIXING: cpu time 0.0113: real time 0.0113
--------------------------------------------
LOOP: cpu time 155.3271: real time 155.4039
eigenvalue-minimisations : 10992
total energy-change (2. order) : 0.1709109E+03 (-0.1392466E+03)
number of electron 1526.0005071 magnetization
augmentation part 267.6790153 magnetization
Broyden mixing:
rms(total) = 0.62207E+01 rms(broyden)= 0.62137E+01
rms(prec ) = 0.85504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5418
1.9882 0.4135 0.4135 0.0718 0.1341 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -666758.65901324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.94792932
PAW double counting = 230777.20631395 -229142.43577342
entropy T*S EENTRO = 0.06236434
eigenvalues EBANDS = -28356.83490517
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.32647804 eV
energy without entropy = -1098.38884238 energy(sigma->0) = -1098.34726615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2153: real time 0.2152
SETDIJ: cpu time 0.1988: real time 0.1987
EDDAV: cpu time 138.5951: real time 138.6469
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.6328: real time 0.6387
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 139.6556: real time 139.7133
eigenvalue-minimisations : 9808
total energy-change (2. order) : 0.1264126E+01 (-0.3034567E+02)
number of electron 1526.0004805 magnetization
augmentation part 268.5125194 magnetization
Broyden mixing:
rms(total) = 0.58441E+01 rms(broyden)= 0.58419E+01
rms(prec ) = 0.70088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
1.9211 0.3974 0.3974 0.2680 0.0719 0.1423 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667107.38853844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.80520266
PAW double counting = 227193.39551759 -225581.90739005
entropy T*S EENTRO = -0.00432649
eigenvalues EBANDS = -27975.34942320
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1097.06235173 eV
energy without entropy = -1097.05802525 energy(sigma->0) = -1097.06090957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1873: real time 0.1873
SETDIJ: cpu time 0.0547: real time 0.0547
EDDAV: cpu time 133.2572: real time 133.3044
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6177: real time 0.6251
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 134.1318: real time 134.1863
eigenvalue-minimisations : 9440
total energy-change (2. order) : 0.1103484E+02 (-0.5644775E+01)
number of electron 1526.0004817 magnetization
augmentation part 268.3860246 magnetization
Broyden mixing:
rms(total) = 0.55678E+01 rms(broyden)= 0.55670E+01
rms(prec ) = 0.60698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4483
1.8279 0.4509 0.4509 0.0719 0.2468 0.2468 0.1403 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667009.81847805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.46335177
PAW double counting = 224995.48543369 -223388.45499396
entropy T*S EENTRO = 0.01426066
eigenvalues EBANDS = -28056.10368951
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.02750920 eV
energy without entropy = -1086.04176986 energy(sigma->0) = -1086.03226275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1755: real time 0.1755
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 138.8736: real time 138.9339
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6751: real time 0.6818
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 139.7918: real time 139.8587
eigenvalue-minimisations : 9824
total energy-change (2. order) : 0.2107879E+01 (-0.8394295E+00)
number of electron 1526.0004742 magnetization
augmentation part 269.0583577 magnetization
Broyden mixing:
rms(total) = 0.51690E+01 rms(broyden)= 0.51685E+01
rms(prec ) = 0.54442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4065
1.8359 0.4589 0.4589 0.2449 0.2449 0.0719 0.1407 0.1407 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667016.64650502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.70571368
PAW double counting = 222390.47905851 -220787.78412149
entropy T*S EENTRO = -0.01900807
eigenvalues EBANDS = -28041.04137412
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1083.91963032 eV
energy without entropy = -1083.90062225 energy(sigma->0) = -1083.91329430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1570: real time 0.1570
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 131.2625: real time 131.3269
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6343: real time 0.6445
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 132.1202: real time 132.1948
eigenvalue-minimisations : 9080
total energy-change (2. order) :-0.2585533E+01 (-0.1798043E+00)
number of electron 1526.0004726 magnetization
augmentation part 269.0700879 magnetization
Broyden mixing:
rms(total) = 0.53192E+01 rms(broyden)= 0.53191E+01
rms(prec ) = 0.56196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4321
1.8596 0.4104 0.4104 0.4195 0.4195 0.2775 0.0719 0.1941 0.1321 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667035.05114762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.94977120
PAW double counting = 222927.44733422 -221323.86695621
entropy T*S EENTRO = 0.04274883
eigenvalues EBANDS = -28026.41352029
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.50516368 eV
energy without entropy = -1086.54791252 energy(sigma->0) = -1086.51941329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1552: real time 0.1552
SETDIJ: cpu time 0.0569: real time 0.0568
EDDAV: cpu time 134.7465: real time 134.8098
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.8556: real time 0.8642
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 135.8354: real time 135.9072
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.3646756E+01 (-0.1711087E+00)
number of electron 1526.0004716 magnetization
augmentation part 269.1692387 magnetization
Broyden mixing:
rms(total) = 0.52607E+01 rms(broyden)= 0.52606E+01
rms(prec ) = 0.55851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4052
1.8618 0.4064 0.4064 0.4029 0.4029 0.2791 0.1883 0.0719 0.1335 0.1233
0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667002.27696223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.20275817
PAW double counting = 222578.66465845 -220977.74459301
entropy T*S EENTRO = 0.10595698
eigenvalues EBANDS = -28052.19683204
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082.85840749 eV
energy without entropy = -1082.96436447 energy(sigma->0) = -1082.89372649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1892: real time 0.1892
SETDIJ: cpu time 0.0745: real time 0.0745
EDDAV: cpu time 134.5038: real time 134.5499
DOS: cpu time 0.0154: real time 0.0154
CHARGE: cpu time 0.6720: real time 0.6956
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 135.4697: real time 135.5394
eigenvalue-minimisations : 9248
total energy-change (2. order) :-0.8083478E+00 (-0.3690562E-01)
number of electron 1526.0004713 magnetization
augmentation part 269.2003352 magnetization
Broyden mixing:
rms(total) = 0.53189E+01 rms(broyden)= 0.53189E+01
rms(prec ) = 0.56625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
1.8617 0.6085 0.6085 0.4555 0.4555 0.3428 0.3428 0.2794 0.0719 0.1808
0.1345 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667013.35779180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.33543537
PAW double counting = 222681.48292162 -221080.16637783
entropy T*S EENTRO = 0.12459325
eigenvalues EBANDS = -28042.47214214
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1083.66675534 eV
energy without entropy = -1083.79134859 energy(sigma->0) = -1083.70828642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2031: real time 0.2030
SETDIJ: cpu time 0.0639: real time 0.0639
EDDAV: cpu time 139.2209: real time 139.3077
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6482: real time 0.6554
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 140.1531: real time 140.2470
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.9399434E+00 (-0.1441236E-01)
number of electron 1526.0004730 magnetization
augmentation part 269.2371240 magnetization
Broyden mixing:
rms(total) = 0.51074E+01 rms(broyden)= 0.51072E+01
rms(prec ) = 0.54245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5187
1.8373 0.9461 0.9461 0.5759 0.5759 0.4021 0.4021 0.3007 0.2532 0.0719
0.1764 0.1347 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -666987.62463810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.82203299
PAW double counting = 222339.90754668 -220739.96099699
entropy T*S EENTRO = -0.02962251
eigenvalues EBANDS = -28065.22774020
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082.72681194 eV
energy without entropy = -1082.69718943 energy(sigma->0) = -1082.71693777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1674: real time 0.1674
SETDIJ: cpu time 0.0666: real time 0.0666
EDDAV: cpu time 132.7237: real time 132.7945
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6417: real time 0.6489
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 133.6175: real time 133.6954
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.2583156E+01 (-0.2491784E+00)
number of electron 1526.0004763 magnetization
augmentation part 269.4343412 magnetization
Broyden mixing:
rms(total) = 0.45586E+01 rms(broyden)= 0.45583E+01
rms(prec ) = 0.48100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5710
1.7534 1.2591 1.2591 0.7061 0.7061 0.4406 0.4406 0.3231 0.3231 0.2790
0.0719 0.1775 0.1347 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667010.43431393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7152.34523054
PAW double counting = 220227.76590222 -218635.04525039
entropy T*S EENTRO = -0.15927231
eigenvalues EBANDS = -28030.00255827
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1080.14365595 eV
energy without entropy = -1079.98438364 energy(sigma->0) = -1080.09056518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1608: real time 0.1608
SETDIJ: cpu time 0.0771: real time 0.0770
EDDAV: cpu time 131.2423: real time 131.3176
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6536: real time 0.6612
MIXING: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 132.1593: real time 132.2421
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.2867460E+01 (-0.5681646E+00)
number of electron 1526.0004824 magnetization
augmentation part 270.2094399 magnetization
Broyden mixing:
rms(total) = 0.39373E+01 rms(broyden)= 0.39370E+01
rms(prec ) = 0.43973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6041
1.5943 1.5943 1.5445 0.7873 0.7873 0.4894 0.4894 0.3585 0.3585 0.2961
0.0719 0.2576 0.1772 0.1347 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667105.24407860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7146.53406935
PAW double counting = 214972.32775898 -213397.73166588
entropy T*S EENTRO = 0.05294259
eigenvalues EBANDS = -27908.60182827
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1077.27619564 eV
energy without entropy = -1077.32913822 energy(sigma->0) = -1077.29384316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2251: real time 0.2251
SETDIJ: cpu time 0.0740: real time 0.0740
EDDAV: cpu time 135.2651: real time 135.3258
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6781: real time 0.6856
MIXING: cpu time 0.0195: real time 0.0196
--------------------------------------------
LOOP: cpu time 136.2675: real time 136.3357
eigenvalue-minimisations : 8920
total energy-change (2. order) : 0.1450363E+01 (-0.9579218E+00)
number of electron 1526.0004845 magnetization
augmentation part 271.5899334 magnetization
Broyden mixing:
rms(total) = 0.29608E+01 rms(broyden)= 0.29606E+01
rms(prec ) = 0.34517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
1.8195 1.8195 1.4100 0.7698 0.7698 0.5421 0.5421 0.4026 0.4026 0.3285
0.0719 0.2646 0.2443 0.1773 0.1347 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667278.56060796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.37695921
PAW double counting = 206530.56502303 -204986.91552516
entropy T*S EENTRO = 0.03105033
eigenvalues EBANDS = -27693.70933835
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1075.82583269 eV
energy without entropy = -1075.85688303 energy(sigma->0) = -1075.83618281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2036: real time 0.2036
SETDIJ: cpu time 0.0818: real time 0.0818
EDDAV: cpu time 137.7346: real time 137.8140
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.8164: real time 0.8258
MIXING: cpu time 0.0218: real time 0.0218
--------------------------------------------
LOOP: cpu time 138.8650: real time 138.9536
eigenvalue-minimisations : 9064
total energy-change (2. order) :-0.4312609E+01 (-0.3732790E+00)
number of electron 1526.0004836 magnetization
augmentation part 272.2634911 magnetization
Broyden mixing:
rms(total) = 0.28568E+01 rms(broyden)= 0.28567E+01
rms(prec ) = 0.33694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
1.9237 1.9237 1.3055 0.8354 0.8354 0.7296 0.7296 0.4618 0.4618 0.3557
0.3557 0.0719 0.2726 0.1773 0.1347 0.1200 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667347.65194614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.09913854
PAW double counting = 202945.96143860 -201418.18454078
entropy T*S EENTRO = 0.08501184
eigenvalues EBANDS = -27608.83414954
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1080.13844129 eV
energy without entropy = -1080.22345313 energy(sigma->0) = -1080.16677857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2495: real time 0.2495
SETDIJ: cpu time 0.0727: real time 0.0727
EDDAV: cpu time 145.8918: real time 145.9951
DOS: cpu time 0.0086: real time 0.0086
CHARGE: cpu time 0.8392: real time 0.8461
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 147.0823: real time 147.1924
eigenvalue-minimisations : 9120
total energy-change (2. order) :-0.1184549E+02 (-0.3289106E+00)
number of electron 1526.0004867 magnetization
augmentation part 272.6805196 magnetization
Broyden mixing:
rms(total) = 0.28894E+01 rms(broyden)= 0.28893E+01
rms(prec ) = 0.33879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
1.7637 1.7637 1.2595 0.9329 0.9329 1.0001 1.0001 0.5045 0.5045 0.3766
0.3766 0.0719 0.1347 0.1200 0.3106 0.1773 0.2686 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667393.97989580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.92015228
PAW double counting = 201480.11390472 -199962.68356814
entropy T*S EENTRO = 0.08195889
eigenvalues EBANDS = -27561.82308987
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1091.98393173 eV
energy without entropy = -1092.06589062 energy(sigma->0) = -1092.01125136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1913: real time 0.1912
SETDIJ: cpu time 0.2766: real time 0.2765
EDDAV: cpu time 143.4763: real time 143.5165
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6578: real time 0.6660
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 144.6308: real time 144.6790
eigenvalue-minimisations : 8864
total energy-change (2. order) :-0.1510082E+02 (-0.4469181E+00)
number of electron 1526.0004859 magnetization
augmentation part 272.5914140 magnetization
Broyden mixing:
rms(total) = 0.27428E+01 rms(broyden)= 0.27428E+01
rms(prec ) = 0.33164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
1.7427 1.7427 1.1972 1.1972 0.9702 0.9702 1.1308 0.5384 0.5384 0.4020
0.4020 0.0719 0.3342 0.1347 0.1200 0.1773 0.2702 0.2821 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667439.10731487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.43782029
PAW double counting = 202705.90246468 -201189.07879693
entropy T*S EENTRO = 0.06901634
eigenvalues EBANDS = -27532.69454521
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1107.08474952 eV
energy without entropy = -1107.15376585 energy(sigma->0) = -1107.10775496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.4902: real time 0.4901
SETDIJ: cpu time 0.0726: real time 0.0726
EDDAV: cpu time 146.0661: real time 146.1183
DOS: cpu time 0.0076: real time 0.0076
CHARGE: cpu time 0.6968: real time 0.7043
MIXING: cpu time 0.0226: real time 0.0226
--------------------------------------------
LOOP: cpu time 147.3564: real time 147.4160
eigenvalue-minimisations : 9160
total energy-change (2. order) :-0.4953686E+01 (-0.2048611E+00)
number of electron 1526.0004854 magnetization
augmentation part 272.2897026 magnetization
Broyden mixing:
rms(total) = 0.26422E+01 rms(broyden)= 0.26422E+01
rms(prec ) = 0.32142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
1.7909 1.7909 1.2480 1.2480 0.9696 0.9696 1.1000 0.5466 0.5466 0.4266
0.4266 0.0719 0.3395 0.3395 0.1347 0.1200 0.1773 0.2717 0.2416 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667547.43880130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.61489848
PAW double counting = 203758.21169719 -202238.75307358
entropy T*S EENTRO = 0.08692654
eigenvalues EBANDS = -27434.14668948
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.03843595 eV
energy without entropy = -1112.12536249 energy(sigma->0) = -1112.06741146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1948: real time 0.1947
SETDIJ: cpu time 0.2540: real time 0.2540
EDDAV: cpu time 146.5012: real time 146.5566
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.6965: real time 0.7104
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 147.6769: real time 147.7462
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.6460971E+00 (-0.4693309E-01)
number of electron 1526.0004857 magnetization
augmentation part 272.0792855 magnetization
Broyden mixing:
rms(total) = 0.26523E+01 rms(broyden)= 0.26522E+01
rms(prec ) = 0.32161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
1.8547 1.8547 1.4899 1.4899 1.1978 0.8918 0.8918 0.6831 0.6831 0.4916
0.4916 0.3736 0.3736 0.0719 0.1347 0.1200 0.1773 0.3193 0.2722 0.2583
0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667619.87625088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7136.07044575
PAW double counting = 204464.79760028 -202943.04946660
entropy T*S EENTRO = 0.09053706
eigenvalues EBANDS = -27366.10400485
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.68453304 eV
energy without entropy = -1112.77507010 energy(sigma->0) = -1112.71471206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1941: real time 0.1940
SETDIJ: cpu time 0.0902: real time 0.0902
EDDAV: cpu time 142.5496: real time 142.6208
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7113: real time 0.7208
MIXING: cpu time 0.0465: real time 0.0465
--------------------------------------------
LOOP: cpu time 143.5975: real time 143.6781
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.8887830E+01 (-0.1151506E+00)
number of electron 1526.0004854 magnetization
augmentation part 271.6882184 magnetization
Broyden mixing:
rms(total) = 0.27330E+01 rms(broyden)= 0.27330E+01
rms(prec ) = 0.32737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
1.9041 1.9041 1.7409 1.7409 1.4143 0.8854 0.8854 0.7471 0.7471 0.5175
0.5175 0.0719 0.3950 0.3950 0.1347 0.1200 0.1773 0.3237 0.3119 0.2678
0.2251 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667788.95831517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.35729327
PAW double counting = 205609.12412230 -204082.65212427
entropy T*S EENTRO = 0.08427938
eigenvalues EBANDS = -27195.13856436
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1103.79670267 eV
energy without entropy = -1103.88098205 energy(sigma->0) = -1103.82479580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.3124: real time 0.3124
SETDIJ: cpu time 0.1036: real time 0.1036
EDDAV: cpu time 144.7515: real time 144.8370
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7286: real time 0.7387
MIXING: cpu time 0.0388: real time 0.0388
--------------------------------------------
LOOP: cpu time 145.9416: real time 146.0372
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.1457652E+02 (-0.1577766E+00)
number of electron 1526.0004855 magnetization
augmentation part 271.3376805 magnetization
Broyden mixing:
rms(total) = 0.29344E+01 rms(broyden)= 0.29344E+01
rms(prec ) = 0.33785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.9843 1.9843 1.7626 1.7626 1.2179 0.8911 0.8911 0.8411 0.8411 0.5459
0.5459 0.4212 0.4212 0.0719 0.3502 0.3502 0.1347 0.1200 0.1773 0.2713
0.2713 0.2251 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -667990.04709671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.46881846
PAW double counting = 206581.27954982 -205052.98844774
entropy T*S EENTRO = 0.08593576
eigenvalues EBANDS = -26982.40554863
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1089.22018285 eV
energy without entropy = -1089.30611861 energy(sigma->0) = -1089.24882810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1995: real time 0.1994
SETDIJ: cpu time 0.0801: real time 0.0801
EDDAV: cpu time 147.2815: real time 147.3637
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7437: real time 0.7512
MIXING: cpu time 0.0291: real time 0.0291
--------------------------------------------
LOOP: cpu time 148.3391: real time 148.4287
eigenvalue-minimisations : 9512
total energy-change (2. order) : 0.9845276E+01 (-0.8026210E-01)
number of electron 1526.0004855 magnetization
augmentation part 271.2888897 magnetization
Broyden mixing:
rms(total) = 0.28723E+01 rms(broyden)= 0.28723E+01
rms(prec ) = 0.32400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
2.0593 2.0593 1.7971 1.7971 0.8997 0.8997 1.0745 1.0745 0.7884 0.6049
0.6049 0.4653 0.4653 0.0719 0.3678 0.3678 0.1347 0.1200 0.3247 0.1773
0.2760 0.2577 0.2254 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668092.70654222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.96897883
PAW double counting = 206205.85317163 -204681.53464066
entropy T*S EENTRO = 0.10116005
eigenvalues EBANDS = -26864.44364074
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1079.37490692 eV
energy without entropy = -1079.47606697 energy(sigma->0) = -1079.40862693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2083: real time 0.2083
SETDIJ: cpu time 0.0772: real time 0.0772
EDDAV: cpu time 148.4967: real time 148.5499
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6944: real time 0.7019
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 149.5119: real time 149.5725
eigenvalue-minimisations : 9624
total energy-change (2. order) : 0.8264695E+01 (-0.1454192E+00)
number of electron 1526.0004851 magnetization
augmentation part 271.3056493 magnetization
Broyden mixing:
rms(total) = 0.25721E+01 rms(broyden)= 0.25721E+01
rms(prec ) = 0.28630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
1.9741 1.9741 1.8230 1.8230 1.1391 1.1391 0.9032 0.9032 0.8262 0.6096
0.6096 0.4656 0.4656 0.0719 0.3667 0.3667 0.1347 0.1200 0.3218 0.1773
0.2820 0.2573 0.2248 0.2162 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668104.52379723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.69206973
PAW double counting = 205642.67049618 -204122.59800739
entropy T*S EENTRO = 0.09310991
eigenvalues EBANDS = -26837.83068950
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1071.11021210 eV
energy without entropy = -1071.20332202 energy(sigma->0) = -1071.14124874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1962: real time 0.1962
SETDIJ: cpu time 0.0953: real time 0.0953
EDDAV: cpu time 145.9239: real time 146.0084
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6765: real time 0.6834
MIXING: cpu time 0.0366: real time 0.0366
--------------------------------------------
LOOP: cpu time 146.9337: real time 147.0250
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.1025882E+01 (-0.6563938E-01)
number of electron 1526.0004848 magnetization
augmentation part 271.1201940 magnetization
Broyden mixing:
rms(total) = 0.20420E+01 rms(broyden)= 0.20403E+01
rms(prec ) = 0.21523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
1.9857 1.9857 1.8170 1.8170 1.1261 1.1261 0.9030 0.9030 0.8388 0.5990
0.5990 0.4626 0.4626 0.3640 0.3640 0.0719 0.3216 0.1347 0.1200 0.2806
0.2570 0.1773 0.2247 0.2008 0.2008 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668103.63914223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.45145087
PAW double counting = 205837.97233710 -204317.89547883
entropy T*S EENTRO = -0.02525976
eigenvalues EBANDS = -26837.33484345
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.08433012 eV
energy without entropy = -1070.05907035 energy(sigma->0) = -1070.07591020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2400: real time 0.2400
SETDIJ: cpu time 0.0777: real time 0.0777
EDDAV: cpu time 139.6393: real time 139.6897
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6839: real time 0.6935
MIXING: cpu time 0.0323: real time 0.0323
--------------------------------------------
LOOP: cpu time 140.6796: real time 140.7394
eigenvalue-minimisations : 8856
total energy-change (2. order) :-0.2995842E+00 (-0.6801248E-01)
number of electron 1526.0004844 magnetization
augmentation part 271.1242616 magnetization
Broyden mixing:
rms(total) = 0.20517E+01 rms(broyden)= 0.20516E+01
rms(prec ) = 0.21969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
1.9776 1.9776 1.8154 1.8154 1.1296 1.1296 0.9030 0.9030 0.8398 0.5996
0.5996 0.4643 0.4643 0.3650 0.3650 0.3219 0.0719 0.1347 0.1200 0.2806
0.2570 0.1773 0.2247 0.2052 0.2052 0.0249 0.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668103.99367296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.32547354
PAW double counting = 205832.08072819 -204312.05907018
entropy T*S EENTRO = -0.03952278
eigenvalues EBANDS = -26837.08445628
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.38391428 eV
energy without entropy = -1070.34439150 energy(sigma->0) = -1070.37074002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1998: real time 0.1998
SETDIJ: cpu time 0.0780: real time 0.0780
EDDAV: cpu time 144.0878: real time 144.1384
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7372: real time 0.7454
MIXING: cpu time 0.0636: real time 0.0636
--------------------------------------------
LOOP: cpu time 145.1709: real time 145.2296
eigenvalue-minimisations : 9320
total energy-change (2. order) : 0.2554506E+00 (-0.2948264E-01)
number of electron 1526.0004842 magnetization
augmentation part 271.1444056 magnetization
Broyden mixing:
rms(total) = 0.20326E+01 rms(broyden)= 0.20325E+01
rms(prec ) = 0.21053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
2.0043 2.0043 1.7991 1.7991 1.1081 1.1081 0.9028 0.9028 0.8392 0.5793
0.5793 0.4566 0.4566 0.3587 0.3587 0.0719 0.3211 0.1347 0.1200 0.2789
0.1773 0.2569 0.2247 0.2197 0.2160 0.2160 0.0762 0.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668095.82809688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.31733618
PAW double counting = 205887.81206583 -204367.74656359
entropy T*S EENTRO = -0.02034353
eigenvalues EBANDS = -26845.04946784
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.12846364 eV
energy without entropy = -1070.10812011 energy(sigma->0) = -1070.12168246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1944: real time 0.1944
SETDIJ: cpu time 0.0788: real time 0.0788
EDDAV: cpu time 141.7758: real time 141.8446
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6782: real time 0.6884
MIXING: cpu time 0.0399: real time 0.0399
--------------------------------------------
LOOP: cpu time 142.7728: real time 142.8517
eigenvalue-minimisations : 9168
total energy-change (2. order) :-0.1182694E-01 (-0.5850552E-01)
number of electron 1526.0004846 magnetization
augmentation part 271.1823035 magnetization
Broyden mixing:
rms(total) = 0.21695E+01 rms(broyden)= 0.21691E+01
rms(prec ) = 0.22576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
2.0031 2.0031 1.8000 1.8000 1.1130 1.1130 0.9028 0.9028 0.8391 0.5770
0.5770 0.4645 0.4645 0.3611 0.3611 0.0719 0.3244 0.1200 0.1347 0.2507
0.2507 0.1773 0.2781 0.2575 0.2250 0.2197 0.1043 0.0987 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668091.62772184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.49613491
PAW double counting = 205912.24139811 -204391.92714837
entropy T*S EENTRO = -0.02380758
eigenvalues EBANDS = -26849.68575200
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.14029058 eV
energy without entropy = -1070.11648299 energy(sigma->0) = -1070.13235472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2040: real time 0.2039
SETDIJ: cpu time 0.0920: real time 0.0920
EDDAV: cpu time 135.4875: real time 135.5365
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6805: real time 0.6905
MIXING: cpu time 0.0384: real time 0.0384
--------------------------------------------
LOOP: cpu time 136.5086: real time 136.5676
eigenvalue-minimisations : 8672
total energy-change (2. order) : 0.1082479E+00 (-0.7407530E-03)
number of electron 1526.0004846 magnetization
augmentation part 271.1942122 magnetization
Broyden mixing:
rms(total) = 0.21540E+01 rms(broyden)= 0.21540E+01
rms(prec ) = 0.22431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
1.9919 1.9919 1.8077 1.8077 1.1386 1.1386 0.9026 0.9026 0.8490 0.4685
0.5614 0.5614 0.4612 0.4612 0.3835 0.3835 0.3371 0.3371 0.0719 0.3102
0.1347 0.1200 0.2838 0.1773 0.2526 0.2252 0.2202 0.2202 0.1051 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668089.47791687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.45478547
PAW double counting = 205869.55930251 -204349.41373197
entropy T*S EENTRO = -0.02776061
eigenvalues EBANDS = -26851.51332743
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.03204270 eV
energy without entropy = -1070.00428209 energy(sigma->0) = -1070.02278916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2423: real time 0.2423
SETDIJ: cpu time 0.0795: real time 0.0795
EDDAV: cpu time 137.8022: real time 137.8479
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7123: real time 0.7196
MIXING: cpu time 0.0430: real time 0.0430
--------------------------------------------
LOOP: cpu time 138.8853: real time 138.9382
eigenvalue-minimisations : 8912
total energy-change (2. order) :-0.1652675E+00 (-0.5708899E-02)
number of electron 1526.0004849 magnetization
augmentation part 271.1996264 magnetization
Broyden mixing:
rms(total) = 0.22361E+01 rms(broyden)= 0.22360E+01
rms(prec ) = 0.23547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
1.9871 1.9871 1.7986 1.7986 1.1385 1.1385 0.9019 0.9019 0.8620 0.4517
0.4517 0.5439 0.5439 0.5114 0.5114 0.4044 0.4044 0.0719 0.3395 0.3395
0.1347 0.1200 0.1773 0.2864 0.2864 0.2416 0.2416 0.2253 0.2353 0.1053
0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668095.04899826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.56368454
PAW double counting = 205883.23909530 -204362.91050777
entropy T*S EENTRO = -0.00883094
eigenvalues EBANDS = -26846.41835931
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.19731025 eV
energy without entropy = -1070.18847931 energy(sigma->0) = -1070.19436660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2256: real time 0.2255
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 139.9122: real time 139.9630
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7199: real time 0.7272
MIXING: cpu time 0.0415: real time 0.0415
--------------------------------------------
LOOP: cpu time 140.9888: real time 141.0468
eigenvalue-minimisations : 9136
total energy-change (2. order) : 0.3903679E+00 (-0.1066871E+00)
number of electron 1526.0004843 magnetization
augmentation part 271.1566177 magnetization
Broyden mixing:
rms(total) = 0.19598E+01 rms(broyden)= 0.19590E+01
rms(prec ) = 0.20424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.9870 1.9870 1.7984 1.7984 1.1385 1.1385 0.9018 0.9018 0.8623 0.4614
0.4614 0.5427 0.5427 0.5125 0.5125 0.4047 0.4047 0.3396 0.3396 0.0719
0.1347 0.1200 0.2865 0.2865 0.1773 0.2414 0.2414 0.2253 0.2356 0.1053
0.1053 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668085.18990949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.22748272
PAW double counting = 205828.53950916 -204308.69346159
entropy T*S EENTRO = -0.05091725
eigenvalues EBANDS = -26855.02625209
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.80694235 eV
energy without entropy = -1069.75602510 energy(sigma->0) = -1069.78996993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2089: real time 0.2089
SETDIJ: cpu time 0.0987: real time 0.0987
EDDAV: cpu time 134.2702: real time 134.3370
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6937: real time 0.7048
MIXING: cpu time 0.0549: real time 0.0549
--------------------------------------------
LOOP: cpu time 135.3318: real time 135.4097
eigenvalue-minimisations : 8552
total energy-change (2. order) :-0.2040731E+00 (-0.1285610E-01)
number of electron 1526.0004843 magnetization
augmentation part 271.1407175 magnetization
Broyden mixing:
rms(total) = 0.19797E+01 rms(broyden)= 0.19797E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
1.9780 1.9780 1.7970 1.7970 1.1447 1.1447 0.9018 0.9018 0.8703 0.4556
0.4556 0.3417 0.5367 0.5367 0.5231 0.5231 0.4082 0.4082 0.1051 0.1051
0.0719 0.3424 0.3424 0.1200 0.1347 0.2880 0.2880 0.2438 0.2346 0.2346
0.2252 0.1773 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668085.70889888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.13746787
PAW double counting = 205840.41479132 -204320.59305657
entropy T*S EENTRO = -0.04700778
eigenvalues EBANDS = -26854.60091759
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.01101544 eV
energy without entropy = -1069.96400766 energy(sigma->0) = -1069.99534618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2229: real time 0.2229
SETDIJ: cpu time 0.0913: real time 0.0913
EDDAV: cpu time 136.9737: real time 137.0472
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.7044: real time 0.7133
MIXING: cpu time 0.0730: real time 0.0730
--------------------------------------------
LOOP: cpu time 138.0731: real time 138.1553
eigenvalue-minimisations : 9416
total energy-change (2. order) : 0.8113474E-01 (-0.1747114E-02)
number of electron 1526.0004843 magnetization
augmentation part 271.1417057 magnetization
Broyden mixing:
rms(total) = 0.19501E+01 rms(broyden)= 0.19501E+01
rms(prec ) = 0.20712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
1.9800 1.9800 1.7957 1.7957 1.1444 1.1444 0.9014 0.9014 0.8712 0.5835
0.5663 0.5663 0.5218 0.5218 0.5348 0.5348 0.4071 0.4071 0.0719 0.3382
0.3382 0.1200 0.1347 0.2528 0.2528 0.2867 0.2867 0.1773 0.2443 0.2443
0.2254 0.2334 0.1052 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668080.74293184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.15307632
PAW double counting = 205888.46910653 -204368.42479326
entropy T*S EENTRO = -0.05592363
eigenvalues EBANDS = -26859.71502102
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.92988070 eV
energy without entropy = -1069.87395707 energy(sigma->0) = -1069.91123949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2398: real time 0.2398
SETDIJ: cpu time 0.0952: real time 0.0952
EDDAV: cpu time 111.6822: real time 111.7379
DOS: cpu time 0.0069: real time 0.0069
CHARGE: cpu time 0.5913: real time 0.5984
MIXING: cpu time 0.0432: real time 0.0432
--------------------------------------------
LOOP: cpu time 112.6591: real time 112.7219
eigenvalue-minimisations : 8680
total energy-change (2. order) :-0.5260616E-02 (-0.7875818E-04)
number of electron 1526.0004843 magnetization
augmentation part 271.1397918 magnetization
Broyden mixing:
rms(total) = 0.19509E+01 rms(broyden)= 0.19509E+01
rms(prec ) = 0.20723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
1.9812 1.9812 1.7972 1.7972 1.1511 1.1511 0.9017 0.9017 0.6569 0.8665
0.5693 0.5693 0.5412 0.5412 0.5083 0.5083 0.4006 0.4006 0.0719 0.3338
0.3338 0.2901 0.2901 0.1347 0.1200 0.2858 0.2858 0.1773 0.2464 0.2464
0.2254 0.2320 0.1052 0.1052 0.0264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668080.76541732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.15011493
PAW double counting = 205888.53257746 -204368.48841994
entropy T*S EENTRO = -0.05580367
eigenvalues EBANDS = -26859.69479897
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.93514131 eV
energy without entropy = -1069.87933764 energy(sigma->0) = -1069.91654009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2023: real time 0.2023
SETDIJ: cpu time 0.0954: real time 0.0954
EDDAV: cpu time 109.4229: real time 109.4788
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5763: real time 0.5821
MIXING: cpu time 0.0384: real time 0.0383
--------------------------------------------
LOOP: cpu time 110.3395: real time 110.4011
eigenvalue-minimisations : 9336
total energy-change (2. order) :-0.4196431E-01 (-0.4239716E-03)
number of electron 1526.0004843 magnetization
augmentation part 271.1296899 magnetization
Broyden mixing:
rms(total) = 0.19645E+01 rms(broyden)= 0.19645E+01
rms(prec ) = 0.20949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6107
1.9935 1.9935 1.7961 1.7961 1.1474 1.1474 0.9740 0.9026 0.9026 0.8570
0.6714 0.6714 0.5652 0.5652 0.5176 0.5176 0.4300 0.4300 0.4120 0.4120
0.0719 0.3498 0.3498 0.1347 0.1200 0.1773 0.2866 0.2866 0.2621 0.2439
0.2439 0.2275 0.2260 0.1052 0.1052 0.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668085.14589935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.19120229
PAW double counting = 205910.15035216 -204390.03084052
entropy T*S EENTRO = -0.04791423
eigenvalues EBANDS = -26855.48061215
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.97710563 eV
energy without entropy = -1069.92919139 energy(sigma->0) = -1069.96113421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1738: real time 0.1737
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 107.8701: real time 107.9100
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6057: real time 0.6132
MIXING: cpu time 0.0559: real time 0.0559
--------------------------------------------
LOOP: cpu time 108.7645: real time 108.8117
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.3430008E-01 (-0.1374478E-01)
number of electron 1526.0004842 magnetization
augmentation part 271.1504508 magnetization
Broyden mixing:
rms(total) = 0.19507E+01 rms(broyden)= 0.19506E+01
rms(prec ) = 0.20258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
1.9976 1.9976 1.7958 1.7958 1.1544 1.1544 0.9025 0.9025 0.7274 0.7274
0.8634 0.6289 0.6289 0.5576 0.5576 0.5143 0.5143 0.4400 0.4400 0.4122
0.4122 0.3508 0.3508 0.0719 0.1347 0.1200 0.1773 0.2944 0.2725 0.2725
0.2458 0.2458 0.2258 0.2282 0.1052 0.1052 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668082.82870369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.23118239
PAW double counting = 205909.97414308 -204389.88592053
entropy T*S EENTRO = -0.05853991
eigenvalues EBANDS = -26857.76157308
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.94280555 eV
energy without entropy = -1069.88426563 energy(sigma->0) = -1069.92329224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2386: real time 0.2385
SETDIJ: cpu time 0.1042: real time 0.1041
EDDAV: cpu time 98.9603: real time 99.0114
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5118: real time 0.5249
MIXING: cpu time 0.0466: real time 0.0466
--------------------------------------------
LOOP: cpu time 99.8662: real time 99.9302
eigenvalue-minimisations : 9080
total energy-change (2. order) : 0.5253603E-01 (-0.1767955E-02)
number of electron 1526.0004843 magnetization
augmentation part 271.1628028 magnetization
Broyden mixing:
rms(total) = 0.19561E+01 rms(broyden)= 0.19560E+01
rms(prec ) = 0.20242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6282
2.0231 2.0231 1.7927 1.7927 1.1149 1.1149 1.1761 1.1761 0.9027 0.9027
0.7212 0.7212 0.8524 0.5677 0.5677 0.5078 0.5078 0.5210 0.5210 0.4241
0.4241 0.1052 0.1052 0.0719 0.3582 0.3582 0.1347 0.1200 0.1773 0.2888
0.2712 0.2712 0.2478 0.2478 0.2277 0.2257 0.2145 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668078.36808014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.23708060
PAW double counting = 205895.79682868 -204375.68626405
entropy T*S EENTRO = -0.06365110
eigenvalues EBANDS = -26862.19278971
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.89026952 eV
energy without entropy = -1069.82661842 energy(sigma->0) = -1069.86905249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1675: real time 0.1675
SETDIJ: cpu time 0.0608: real time 0.0608
EDDAV: cpu time 96.6383: real time 96.6842
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5542: real time 0.5638
MIXING: cpu time 0.0433: real time 0.0433
--------------------------------------------
LOOP: cpu time 97.4682: real time 97.5237
eigenvalue-minimisations : 9072
total energy-change (2. order) : 0.1037824E+00 (-0.1503410E-01)
number of electron 1526.0004846 magnetization
augmentation part 271.2327390 magnetization
Broyden mixing:
rms(total) = 0.19433E+01 rms(broyden)= 0.19432E+01
rms(prec ) = 0.20173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.0282 2.0282 1.7905 1.7905 1.3094 1.3094 1.1805 1.1805 0.9041 0.9041
0.7702 0.7702 0.8488 0.5768 0.5768 0.5466 0.5466 0.5355 0.5355 0.4255
0.4255 0.1052 0.1052 0.0719 0.3519 0.3519 0.1200 0.1347 0.1773 0.2788
0.2788 0.2831 0.2831 0.2603 0.2442 0.2442 0.2259 0.2278 0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668055.12871180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.98218098
PAW double counting = 205715.02377830 -204195.29169020
entropy T*S EENTRO = -0.07582252
eigenvalues EBANDS = -26884.68282808
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.78648713 eV
energy without entropy = -1069.71066461 energy(sigma->0) = -1069.76121296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1668: real time 0.1667
SETDIJ: cpu time 0.0590: real time 0.0590
EDDAV: cpu time 97.8703: real time 97.9176
DOS: cpu time 0.0268: real time 0.0268
CHARGE: cpu time 0.6009: real time 0.6030
MIXING: cpu time 0.0461: real time 0.0461
--------------------------------------------
LOOP: cpu time 98.7704: real time 98.8196
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.1128599E+00 (-0.2779436E-01)
number of electron 1526.0004846 magnetization
augmentation part 271.2373013 magnetization
Broyden mixing:
rms(total) = 0.18253E+01 rms(broyden)= 0.18251E+01
rms(prec ) = 0.19112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.0304 2.0304 1.7876 1.7876 1.4440 1.4440 1.1746 1.1746 0.9070 0.9070
0.7955 0.7955 0.8524 0.5968 0.5968 0.5730 0.5730 0.5360 0.5360 0.4232
0.4232 0.1052 0.1052 0.0719 0.3226 0.3226 0.3503 0.3503 0.1347 0.1200
0.1773 0.2830 0.2830 0.2665 0.2459 0.2459 0.2259 0.2278 0.2060 0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668048.73868754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.70738896
PAW double counting = 205601.15223535 -204081.99774253
entropy T*S EENTRO = -0.08775924
eigenvalues EBANDS = -26890.09566839
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.67362720 eV
energy without entropy = -1069.58586796 energy(sigma->0) = -1069.64437412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2955: real time 0.2954
SETDIJ: cpu time 0.0717: real time 0.0717
EDDAV: cpu time 94.1182: real time 94.1688
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.5955: real time 0.6051
MIXING: cpu time 0.0732: real time 0.0731
--------------------------------------------
LOOP: cpu time 95.1598: real time 95.2198
eigenvalue-minimisations : 8616
total energy-change (2. order) :-0.4398356E-01 (-0.1857431E-01)
number of electron 1526.0004849 magnetization
augmentation part 271.2547909 magnetization
Broyden mixing:
rms(total) = 0.18291E+01 rms(broyden)= 0.18291E+01
rms(prec ) = 0.19912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
1.9249 1.9249 2.0519 2.0519 1.7995 1.7995 1.3052 1.3052 0.9035 0.9035
0.8885 0.8885 0.7710 0.7710 0.8308 0.5387 0.5387 0.5335 0.5335 0.4931
0.4931 0.4273 0.4273 0.1052 0.1052 0.0719 0.3646 0.3646 0.1200 0.1347
0.1773 0.2997 0.2997 0.2727 0.2727 0.2486 0.2486 0.2371 0.2262 0.2274
0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668039.96422159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.45753707
PAW double counting = 205529.66787132 -204010.93602252
entropy T*S EENTRO = -0.05415832
eigenvalues EBANDS = -26898.27522290
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.71761076 eV
energy without entropy = -1069.66345244 energy(sigma->0) = -1069.69955798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.2111: real time 0.2111
SETDIJ: cpu time 0.0499: real time 0.0499
EDDAV: cpu time 95.4786: real time 95.5398
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.5887: real time 0.5961
MIXING: cpu time 0.0477: real time 0.0477
--------------------------------------------
LOOP: cpu time 96.3825: real time 96.4510
eigenvalue-minimisations : 8672
total energy-change (2. order) :-0.3072642E-01 (-0.2970646E-01)
number of electron 1526.0004856 magnetization
augmentation part 271.3283388 magnetization
Broyden mixing:
rms(total) = 0.18194E+01 rms(broyden)= 0.18193E+01
rms(prec ) = 0.20584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.2901 2.2901 2.0315 2.0315 1.8571 1.8571 1.5144 1.5144 0.9013 0.9013
1.0030 1.0030 0.7534 0.7534 0.8266 0.5373 0.5373 0.5533 0.5533 0.5186
0.5186 0.4318 0.4318 0.1052 0.1052 0.0719 0.3700 0.3700 0.1200 0.1347
0.3101 0.3101 0.1773 0.2737 0.2737 0.2481 0.2481 0.2562 0.2258 0.2294
0.2294 0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668023.11217193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.99542011
PAW double counting = 205283.07556580 -203765.29872129
entropy T*S EENTRO = -0.00696976
eigenvalues EBANDS = -26913.78806630
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.74833718 eV
energy without entropy = -1069.74136741 energy(sigma->0) = -1069.74601392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1814: real time 0.1813
SETDIJ: cpu time 0.1552: real time 0.1551
EDDAV: cpu time 92.8875: real time 92.9388
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5272: real time 0.5336
MIXING: cpu time 0.0809: real time 0.0809
--------------------------------------------
LOOP: cpu time 93.8357: real time 93.8933
eigenvalue-minimisations : 8440
total energy-change (2. order) :-0.1441141E+00 (-0.4056342E-01)
number of electron 1526.0004857 magnetization
augmentation part 271.4114510 magnetization
Broyden mixing:
rms(total) = 0.18967E+01 rms(broyden)= 0.18966E+01
rms(prec ) = 0.22057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.4850 2.4850 1.8817 1.8817 2.0034 2.0034 1.5757 1.5757 1.0370 1.0370
0.9010 0.9010 0.7501 0.7501 0.8451 0.5262 0.5262 0.5615 0.5615 0.5421
0.5421 0.4287 0.4287 0.1052 0.1052 0.0719 0.3623 0.3623 0.1200 0.1347
0.3285 0.3285 0.1773 0.2801 0.2801 0.2687 0.2480 0.2480 0.2255 0.2347
0.2312 0.2146 0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668012.44838490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.71783153
PAW double counting = 205066.90464296 -203549.97934009
entropy T*S EENTRO = -0.00208703
eigenvalues EBANDS = -26923.47171990
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.89245125 eV
energy without entropy = -1069.89036422 energy(sigma->0) = -1069.89175558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1998: real time 0.1998
SETDIJ: cpu time 0.0514: real time 0.0514
EDDAV: cpu time 93.0316: real time 93.0869
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5418: real time 0.5508
MIXING: cpu time 0.0525: real time 0.0525
--------------------------------------------
LOOP: cpu time 93.8811: real time 93.9453
eigenvalue-minimisations : 8464
total energy-change (2. order) : 0.6371977E-01 (-0.1292933E-01)
number of electron 1526.0004857 magnetization
augmentation part 271.4703942 magnetization
Broyden mixing:
rms(total) = 0.19588E+01 rms(broyden)= 0.19588E+01
rms(prec ) = 0.22793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
2.5123 2.5123 1.8833 1.8833 2.0048 2.0048 1.5786 1.5786 1.0332 1.0332
0.9010 0.9010 0.7494 0.7494 0.8452 0.5610 0.5610 0.5404 0.5404 0.5234
0.5234 0.4274 0.4274 0.1052 0.1052 0.0719 0.3556 0.3556 0.3259 0.3259
0.1347 0.1200 0.1773 0.2793 0.2793 0.2611 0.2474 0.2474 0.2256 0.2335
0.2320 0.0918 0.1863 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668002.50363367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.60852293
PAW double counting = 204934.54613589 -203418.05416621
entropy T*S EENTRO = -0.00737437
eigenvalues EBANDS = -26932.80482224
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.82873148 eV
energy without entropy = -1069.82135711 energy(sigma->0) = -1069.82627336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1582: real time 0.1582
SETDIJ: cpu time 0.0566: real time 0.0566
EDDAV: cpu time 89.0500: real time 89.1050
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5370: real time 0.5472
MIXING: cpu time 0.0495: real time 0.0494
--------------------------------------------
LOOP: cpu time 89.8550: real time 89.9202
eigenvalue-minimisations : 8080
total energy-change (2. order) : 0.1082532E-01 (-0.1947562E-02)
number of electron 1526.0004858 magnetization
augmentation part 271.4503604 magnetization
Broyden mixing:
rms(total) = 0.19252E+01 rms(broyden)= 0.19252E+01
rms(prec ) = 0.22370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6440
2.7211 1.5714 1.5714 1.9730 1.9730 1.4743 1.4743 0.9554 0.9554 0.6756
0.6756 0.8311 0.8311 0.2262 0.2262 0.1054 0.5693 0.5693 0.5071 0.5071
0.0098 0.4989 0.4989 0.0617 0.0617 0.1257 0.3853 0.3853 0.3700 0.3700
0.3140 0.3152 0.3152 0.2275 0.2275 0.2724 0.2458 0.2317 0.2276 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668006.68880600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.66485173
PAW double counting = 204975.03636822 -203458.39006603
entropy T*S EENTRO = -0.00879924
eigenvalues EBANDS = -26928.81806104
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1069.81790617 eV
energy without entropy = -1069.80910693 energy(sigma->0) = -1069.81497309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1574: real time 0.1574
SETDIJ: cpu time 0.0556: real time 0.0556
EDDAV: cpu time 97.1444: real time 97.1957
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5444: real time 0.5511
MIXING: cpu time 0.0485: real time 0.0485
--------------------------------------------
LOOP: cpu time 97.9539: real time 98.0120
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.2518386E+02 (-0.4289120E+01)
number of electron 1526.0004866 magnetization
augmentation part 271.8418337 magnetization
Broyden mixing:
rms(total) = 0.27495E+01 rms(broyden)= 0.27489E+01
rms(prec ) = 0.34205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.7055 1.5394 1.5394 1.8641 1.8641 1.5129 1.5129 0.8741 0.8741 0.8972
0.8972 0.4337 0.4337 0.7080 0.7080 0.7348 0.5633 0.5633 0.0712 0.0483
0.0483 0.5044 0.3160 0.3160 0.0673 0.0984 0.3844 0.3844 0.3743 0.3743
0.3389 0.3389 0.3140 0.2018 0.2018 0.2735 0.2625 0.2252 0.2252 0.2190
0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668136.05679174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.11301987
PAW double counting = 205152.43006011 -203640.10196776
entropy T*S EENTRO = -0.02987078
eigenvalues EBANDS = -26818.74282563
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1095.00176974 eV
energy without entropy = -1094.97189896 energy(sigma->0) = -1094.99181282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1760: real time 0.1760
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 95.8158: real time 95.8624
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5542: real time 0.5621
MIXING: cpu time 0.0511: real time 0.0511
--------------------------------------------
LOOP: cpu time 96.6550: real time 96.7095
eigenvalue-minimisations : 8968
total energy-change (2. order) : 0.5708979E+00 (-0.4281806E+00)
number of electron 1526.0004867 magnetization
augmentation part 271.7641422 magnetization
Broyden mixing:
rms(total) = 0.24795E+01 rms(broyden)= 0.24795E+01
rms(prec ) = 0.31282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.6964 1.7629 1.7629 1.1884 1.1884 1.6677 1.6677 1.3683 0.5900 0.5900
0.9627 0.9627 0.6840 0.6840 0.8396 0.6956 0.6956 0.5942 0.5942 0.0678
0.0678 0.0067 0.0665 0.3267 0.3267 0.1059 0.3640 0.3640 0.3753 0.3753
0.3854 0.3854 0.1450 0.1801 0.3178 0.3020 0.2750 0.2646 0.2296 0.2296
0.2247 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668088.97092954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.08728851
PAW double counting = 205000.77549352 -203488.64042769
entropy T*S EENTRO = -0.03134468
eigenvalues EBANDS = -26864.03755814
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1094.43087184 eV
energy without entropy = -1094.39952715 energy(sigma->0) = -1094.42042361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1591: real time 0.1591
SETDIJ: cpu time 0.0598: real time 0.0598
EDDAV: cpu time 94.2465: real time 94.2934
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5531: real time 0.5627
MIXING: cpu time 0.0547: real time 0.0546
--------------------------------------------
LOOP: cpu time 95.0772: real time 95.1335
eigenvalue-minimisations : 8760
total energy-change (2. order) :-0.9577148E+01 (-0.2850131E+00)
number of electron 1526.0004869 magnetization
augmentation part 271.8215610 magnetization
Broyden mixing:
rms(total) = 0.25465E+01 rms(broyden)= 0.25465E+01
rms(prec ) = 0.32565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.6921 2.1667 2.1667 1.7076 1.7076 0.9126 0.9126 1.4695 0.7888 0.7888
0.9997 0.9997 0.7691 0.7691 0.8066 0.7036 0.7036 0.5694 0.5694 0.0517
0.0517 0.0152 0.2292 0.2292 0.4451 0.4451 0.0755 0.1037 0.4314 0.3664
0.3664 0.3499 0.3499 0.3210 0.3210 0.2418 0.2418 0.2707 0.2650 0.2238
0.2238 0.2249 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668083.08879227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7129.81064218
PAW double counting = 205627.79046210 -204117.64574627
entropy T*S EENTRO = -0.03375155
eigenvalues EBANDS = -26876.22744001
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.00801963 eV
energy without entropy = -1103.97426809 energy(sigma->0) = -1103.99676912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1643: real time 0.1643
SETDIJ: cpu time 0.0560: real time 0.0559
EDDAV: cpu time 93.1905: real time 93.2407
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5484: real time 0.5589
MIXING: cpu time 0.0579: real time 0.0579
--------------------------------------------
LOOP: cpu time 94.0211: real time 94.0817
eigenvalue-minimisations : 8600
total energy-change (2. order) :-0.3262829E+01 (-0.1399966E+00)
number of electron 1526.0004863 magnetization
augmentation part 271.8624650 magnetization
Broyden mixing:
rms(total) = 0.27381E+01 rms(broyden)= 0.27381E+01
rms(prec ) = 0.34437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
2.6789 2.1137 2.1137 1.7082 1.7082 0.9859 0.9859 1.2776 1.2776 1.3038
0.7452 0.7452 0.7200 0.7200 0.8027 0.7017 0.7017 0.5998 0.5998 0.3090
0.3090 0.0627 0.0627 0.4575 0.4575 0.0087 0.0746 0.0973 0.4168 0.3785
0.3785 0.3737 0.3292 0.3292 0.3300 0.2991 0.2187 0.2187 0.2752 0.2656
0.2368 0.2368 0.2262 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668064.04667942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7129.61794170
PAW double counting = 206092.20409609 -204583.22473791
entropy T*S EENTRO = -0.03279661
eigenvalues EBANDS = -26897.17527843
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1107.27084840 eV
energy without entropy = -1107.23805178 energy(sigma->0) = -1107.25991619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1596: real time 0.1596
SETDIJ: cpu time 0.0571: real time 0.0571
EDDAV: cpu time 101.2336: real time 101.2838
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.5553: real time 0.5619
MIXING: cpu time 0.0566: real time 0.0566
--------------------------------------------
LOOP: cpu time 102.0652: real time 102.1227
eigenvalue-minimisations : 9528
total energy-change (2. order) :-0.1048343E+01 (-0.2914870E-01)
number of electron 1526.0004863 magnetization
augmentation part 271.8748500 magnetization
Broyden mixing:
rms(total) = 0.28556E+01 rms(broyden)= 0.28555E+01
rms(prec ) = 0.35438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.9322 1.4857 1.4857 1.8162 1.8162 1.7128 1.7128 0.8592 0.8592 1.0430
1.0430 0.4263 0.4263 0.7696 0.7696 0.1962 0.1113 0.5713 0.5713 0.5918
0.0110 0.4916 0.4916 0.3711 0.3711 0.0679 0.3941 0.3941 0.1246 0.3309
0.3309 0.1936 0.2196 0.2250 0.2345 0.2345 0.3015 0.2656 0.2656 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668055.19312476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7129.64419584
PAW double counting = 206244.92360059 -204735.79640798
entropy T*S EENTRO = -0.03267057
eigenvalues EBANDS = -26907.25139087
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1108.31919156 eV
energy without entropy = -1108.28652098 energy(sigma->0) = -1108.30830136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1958: real time 0.1957
SETDIJ: cpu time 0.0669: real time 0.0669
EDDAV: cpu time 95.1498: real time 95.2078
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5731: real time 0.5795
MIXING: cpu time 0.0485: real time 0.0485
--------------------------------------------
LOOP: cpu time 96.0384: real time 96.1027
eigenvalue-minimisations : 8760
total energy-change (2. order) : 0.1233330E+02 (-0.2658146E+00)
number of electron 1526.0004857 magnetization
augmentation part 271.8785003 magnetization
Broyden mixing:
rms(total) = 0.24590E+01 rms(broyden)= 0.24590E+01
rms(prec ) = 0.30837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.9341 1.8798 1.8798 1.8173 1.8173 1.2221 1.2221 1.0402 1.0402 1.1308
1.1308 0.7712 0.7712 0.4386 0.4386 0.6104 0.6104 0.1553 0.1553 0.6192
0.5372 0.5372 0.0024 0.3688 0.3688 0.0735 0.4167 0.4167 0.1274 0.3418
0.3418 0.2994 0.2994 0.3011 0.1989 0.2647 0.2647 0.2180 0.2302 0.2302
0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668009.54372602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.33864499
PAW double counting = 205976.35603032 -204466.05604230
entropy T*S EENTRO = -0.03764796
eigenvalues EBANDS = -26942.42976032
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1095.98589510 eV
energy without entropy = -1095.94824713 energy(sigma->0) = -1095.97334577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1572: real time 0.1572
SETDIJ: cpu time 0.0674: real time 0.0674
EDDAV: cpu time 96.9108: real time 96.9718
DOS: cpu time 0.0093: real time 0.0093
CHARGE: cpu time 0.7832: real time 0.7905
MIXING: cpu time 0.0611: real time 0.0611
--------------------------------------------
LOOP: cpu time 97.9896: real time 98.0577
eigenvalue-minimisations : 8976
total energy-change (2. order) :-0.2867061E+01 (-0.4331335E-01)
number of electron 1526.0004862 magnetization
augmentation part 271.8367787 magnetization
Broyden mixing:
rms(total) = 0.25766E+01 rms(broyden)= 0.25766E+01
rms(prec ) = 0.32059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.9294 1.3117 1.3117 1.9345 1.9345 1.8973 1.5816 1.5816 1.1574 0.9040
0.9040 0.4362 0.4362 0.7358 0.7358 0.7778 0.7778 0.6298 0.6298 0.1859
0.1374 0.0021 0.3736 0.3736 0.5012 0.0710 0.4353 0.4353 0.1265 0.3552
0.3552 0.3150 0.3150 0.2010 0.2010 0.2960 0.2268 0.2268 0.2250 0.2413
0.2644 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668054.85373630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.46100450
PAW double counting = 206302.67110326 -204792.80234862
entropy T*S EENTRO = -0.02764299
eigenvalues EBANDS = -26899.68794252
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.85295649 eV
energy without entropy = -1098.82531350 energy(sigma->0) = -1098.84374216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1501: real time 0.1500
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 96.0681: real time 96.1179
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5474: real time 0.5561
MIXING: cpu time 0.0570: real time 0.0570
--------------------------------------------
LOOP: cpu time 96.8793: real time 96.9378
eigenvalue-minimisations : 8816
total energy-change (2. order) :-0.1087808E+01 (-0.3202898E-01)
number of electron 1526.0004860 magnetization
augmentation part 271.7926808 magnetization
Broyden mixing:
rms(total) = 0.26612E+01 rms(broyden)= 0.26612E+01
rms(prec ) = 0.32985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
2.9277 2.4077 1.4279 1.4279 1.6772 1.6772 1.8157 1.7629 0.8393 0.8393
1.0716 0.9273 0.9273 0.4402 0.4402 0.7381 0.7381 0.1462 0.1462 0.6140
0.6140 0.0031 0.3792 0.3792 0.4914 0.0699 0.4431 0.4431 0.3941 0.3941
0.1264 0.3318 0.3149 0.3149 0.2002 0.2078 0.2251 0.2318 0.2318 0.2455
0.2812 0.2700 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668089.69154440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.69029193
PAW double counting = 206647.91492553 -205138.03645310
entropy T*S EENTRO = -0.03655324
eigenvalues EBANDS = -26866.16803722
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1099.94076431 eV
energy without entropy = -1099.90421108 energy(sigma->0) = -1099.92857990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1839: real time 0.1838
SETDIJ: cpu time 0.0728: real time 0.0728
EDDAV: cpu time 98.1330: real time 98.1861
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5497: real time 0.5583
MIXING: cpu time 0.0665: real time 0.0665
--------------------------------------------
LOOP: cpu time 99.0094: real time 99.0710
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.3836763E+01 (-0.4830620E-01)
number of electron 1526.0004859 magnetization
augmentation part 271.7867463 magnetization
Broyden mixing:
rms(total) = 0.25457E+01 rms(broyden)= 0.25457E+01
rms(prec ) = 0.31623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
2.9281 2.5264 1.5455 1.5455 1.9135 1.6592 1.6592 1.5249 1.1644 1.1644
0.8713 0.8713 0.4393 0.4393 0.9018 0.7461 0.7461 0.1471 0.1471 0.6045
0.6045 0.5761 0.0049 0.5030 0.5030 0.3760 0.3760 0.0714 0.1202 0.3969
0.3883 0.1844 0.1910 0.3362 0.3362 0.3076 0.3076 0.3121 0.2688 0.2688
0.2321 0.2321 0.2250 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668088.01939590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7130.85955222
PAW double counting = 206688.96148669 -205178.73501105
entropy T*S EENTRO = -0.03551939
eigenvalues EBANDS = -26864.52171993
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1096.10400117 eV
energy without entropy = -1096.06848178 energy(sigma->0) = -1096.09216138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1905: real time 0.1905
SETDIJ: cpu time 0.0703: real time 0.0703
EDDAV: cpu time 94.8501: real time 94.9068
DOS: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 95.1144: real time 95.1710
eigenvalue-minimisations : 8944
total energy-change (2. order) : 0.6771123E+01 (-0.1109154E+00)
number of electron 1526.0004859 magnetization
augmentation part 271.7867463 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473628.91459565
-Hartree energ DENC = -668078.25496049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.36038922
PAW double counting = 206735.85507023 -205224.66174322
entropy T*S EENTRO = -0.03315064
eigenvalues EBANDS = -26868.98508974
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1089.33287845 eV
energy without entropy = -1089.29972781 energy(sigma->0) = -1089.32182824
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.2622 2 -74.4510 3 -74.4550 4 -74.4871 5 -74.4661
6 -74.4269 7 -74.4745 8 -74.3134 9 -74.4005 10 -74.3911
11 -74.3187 12 -74.3531 13 -74.1764 14 -74.0305 15 -74.4515
16 -74.4971 17 -74.4789 18 -74.4235 19 -74.4740 20 -74.3430
21 -74.3826 22 -74.2213 23 -74.3549 24 -74.3534 25 -74.4621
26 -73.8809 27 -74.4429 28 -74.4942 29 -74.4777 30 -74.4216
31 -74.1578 32 -74.3954 33 -74.4107 34 -74.0579 35 -74.3320
36 -74.3550 37 -74.3180 38 -74.2366 39 -74.4402 40 -74.4872
41 -74.4778 42 -74.4112 43 -74.1509 44 -74.3292 45 -74.3951
46 -74.3264 47 -74.3294 48 -74.3564 49 -73.9822 50 -75.4528
51 -74.4521 52 -74.4983 53 -74.4809 54 -74.4478 55 -74.3140
56 -74.3962 57 -74.3635 58 -74.2237 59 -74.3872 60 -74.3563
61 -74.3611 62 -74.0086 63 -74.4420 64 -74.4968 65 -74.4744
66 -74.4222 67 -78.7809 68 -74.3831 69 -74.3817 70 -74.2205
71 -74.2845 72 -74.3509 73 -74.2237 74 -74.1888 75 -74.4521
76 -74.4885 77 -74.4770 78 -74.4463 79 -74.4603 80 -74.3239
81 -74.3905 82 -74.4676 83 -74.3524 84 -74.3575 85 -74.3226
86 -74.2919 87 -74.4475 88 -74.4904 89 -74.4841 90 -74.4150
91 -74.3253 92 -74.3798 93 -74.3843 94 -74.3315 95 -74.3028
96 -74.3596 97 -74.4485 98 -74.3387 99 -74.4505 100 -74.4906
101 -74.4755 102 -74.4279 103 -74.3147 104 -74.3879 105 -74.3928
106 -74.3887 107 -74.3866 108 -74.3605 109-105.0486
E-fermi : 7.2121 XC(G=0): -9.8926 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -58.0281 2.00000
2 -55.2702 2.00000
3 -54.2339 2.00000
4 -53.9482 2.00000
5 -53.8654 2.00000
6 -53.8271 2.00000
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250 -27.8116 2.00000
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255 -27.7864 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 0.5840: real time 0.5900
FORLOC: cpu time 0.1633: real time 0.1633
FORNL : cpu time 10.1908: real time 10.1959
STRESS: cpu time 26.0377: real time 26.0314
FORCOR: cpu time 0.4782: real time 0.4780
FORHAR: cpu time 0.2483: real time 0.2482
MIXING: cpu time 0.0647: real time 0.0646
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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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.358E+02 -.444E+02 -.588E+03 0.284E-11 0.909E-12 0.136E-10 -.419E+02 0.444E+02 0.757E+01 0.540E+01 -.199E+00 0.583E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78036 0.78572 5.77928 -0.003741 0.004851 1.053419
2.71326 2.55776 23.25549 0.070983 -0.203706 -1.818963
0.78036 0.78572 15.17604 -0.038713 0.042744 0.056864
2.34647 2.35183 13.60993 0.022303 -0.011785 -0.024652
0.78036 0.78572 12.04383 -0.014470 0.029493 0.078001
2.34647 2.35183 16.74215 -0.046604 0.045231 0.017987
0.80227 0.76349 21.50716 -1.456172 1.524557 -0.284243
2.34647 2.35183 7.34548 -0.097080 -0.110100 -1.262501
0.78036 0.78572 8.91161 0.028266 -0.016894 -0.146406
2.34647 2.35183 19.87437 -0.019548 -0.116180 1.019271
0.78036 0.78572 18.30826 -0.257573 0.268606 0.179637
2.34647 2.35183 10.47772 0.004439 -0.027696 0.088645
0.78036 3.91794 5.77928 -0.007453 0.033050 0.993367
2.41770 5.43612 23.01636 -6.481310 -4.403927 0.778240
0.78036 3.91794 15.17604 0.043528 -0.032226 0.047470
2.34647 5.48405 13.60993 -0.000604 -0.032263 -0.014632
0.78036 3.91794 12.04383 -0.027497 0.004074 0.059321
2.34647 5.48405 16.74215 0.107885 -0.096056 -0.063788
0.77833 3.98159 21.61275 0.035093 -0.464307 -0.277596
2.34647 5.48405 7.34548 -0.090133 0.104150 -1.287771
0.78036 3.91794 8.91161 0.004084 0.021417 -0.132322
2.34647 5.48405 19.87437 1.077780 -1.071216 -0.385822
0.78036 3.91794 18.30826 -0.087602 -0.053188 0.491967
2.34647 5.48405 10.47772 0.005463 0.013877 0.054699
0.78036 7.05016 5.77928 0.003274 -0.019797 0.998336
2.44289 8.52161 22.42472 -0.488381 0.459126 11.527921
0.78036 7.05016 15.17604 -0.034079 0.003196 -0.032189
2.34647 8.61627 13.60993 -0.021033 0.028343 -0.169632
0.78036 7.05016 12.04383 -0.024716 0.029079 0.050840
2.34647 8.61627 16.74215 -0.081340 0.090128 -0.243571
1.32896 7.09028 21.45703 -8.468546 -4.987239 -2.073208
2.34647 8.61627 7.34548 -0.018276 -0.020959 -1.411363
0.78036 7.05016 8.91161 0.011931 0.000232 -0.136953
2.34647 8.61627 19.87437 0.427280 -0.472085 -4.231275
0.78036 7.05016 18.30826 -0.110569 -0.028136 0.097743
2.34647 8.61627 10.47772 0.021252 -0.021209 0.007570
3.91258 0.78572 5.77928 0.038838 -0.029523 0.983247
5.18981 2.25345 23.12406 -0.157175 -0.572979 -0.127857
3.91258 0.78572 15.17604 0.003811 0.039827 -0.031953
5.47869 2.35183 13.60993 0.006250 -0.002830 -0.081980
3.91258 0.78572 12.04383 -0.023463 0.036490 0.054780
5.47869 2.35183 16.74215 -0.068525 0.020473 -0.064790
3.87078 0.23657 21.45232 4.992688 8.537420 -2.077356
5.47869 2.35183 7.34548 0.101730 -0.088842 -1.273074
3.91258 0.78572 8.91161 0.003393 -0.004487 -0.115986
5.47869 2.35183 19.87437 0.583120 -0.561642 0.569131
3.91258 0.78572 18.30826 0.039101 0.117330 0.087454
5.47869 2.35183 10.47772 0.020006 -0.001653 0.074515
3.91258 3.91794 5.77928 0.101700 0.147992 0.777773
5.37562 5.58405 22.56766 137.749727 -136.770436 -19.949434
3.91258 3.91794 15.17604 -0.020311 0.025248 -0.076257
5.47869 5.48405 13.60993 -0.024253 0.029511 0.001506
3.91258 3.91794 12.04383 0.006640 -0.011342 0.044124
5.47869 5.48405 16.74215 -0.030649 0.032314 0.028107
4.05880 3.81958 21.38419 -2.566734 -0.536572 0.294471
5.47869 5.48405 7.34548 0.094593 0.083702 -1.344313
3.91258 3.91794 8.91161 0.010932 -0.003743 -0.132792
5.47869 5.48405 19.87437 0.188806 -0.173269 -1.455346
3.91258 3.91794 18.30826 0.033562 -0.026635 0.110927
5.47869 5.48405 10.47772 0.011654 0.014844 0.060832
3.91258 7.05016 5.77928 0.131158 -0.095779 0.704978
5.52997 8.54922 23.01213 4.180118 6.045094 0.719674
3.91258 7.05016 15.17604 0.050552 -0.038249 -0.000086
5.47869 8.61627 13.60993 0.040924 0.008942 -0.019354
3.91258 7.05016 12.04383 -0.001961 0.009942 0.049461
5.47869 8.61627 16.74215 0.105410 -0.097568 -0.068211
5.25564 5.67667 1.77005 -0.544897 -0.181926 1.392597
5.47869 8.61627 7.34548 0.033301 0.006694 -1.396978
3.91258 7.05016 8.91161 -0.021118 0.034847 -0.130840
5.47869 8.61627 19.87437 1.091908 -1.080525 -0.408357
3.91258 7.05016 18.30826 0.130794 -0.126950 0.078058
5.47869 8.61627 10.47772 0.009246 -0.006168 0.040826
7.04480 0.78572 5.77928 -0.010988 -0.018201 1.017730
8.41214 2.55015 22.96957 1.505916 -1.450138 0.471905
7.04480 0.78572 15.17604 0.046534 -0.037990 0.048712
8.61091 2.35183 13.60993 0.035914 -0.027740 -0.135060
7.04480 0.78572 12.04383 0.002822 0.038755 0.057210
8.61091 2.35183 16.74215 0.026703 -0.019478 -0.086317
6.98270 0.78914 21.61096 0.464072 -0.011395 -0.349867
8.61091 2.35183 7.34548 0.002819 -0.026126 -1.401866
7.04480 0.78572 8.91161 -0.015971 -0.001119 -0.155064
8.61091 2.35183 19.87437 -0.286483 0.299361 1.037787
7.04480 0.78572 18.30826 0.065342 0.098136 0.482937
8.61091 2.35183 10.47772 -0.000662 0.007383 0.077109
7.04480 3.91794 5.77928 -0.072997 0.099211 0.842823
8.70832 5.76908 23.12124 0.593851 0.017548 -0.128180
7.04480 3.91794 15.17604 -0.007376 0.021001 0.077658
8.61091 5.48405 13.60993 0.014260 0.004097 -0.084143
7.04480 3.91794 12.04383 0.045156 -0.037556 0.013377
8.61091 5.48405 16.74215 -0.011512 0.076434 -0.070154
6.91618 4.05000 22.01858 2.281407 -2.245816 -2.960577
8.61091 5.48405 7.34548 0.028005 0.038778 -1.391780
7.04480 3.91794 8.91161 0.003258 0.011099 -0.117813
8.61091 5.48405 19.87437 0.581535 -0.578659 0.572848
7.04480 3.91794 18.30826 0.130564 -0.118844 0.505188
8.61091 5.48405 10.47772 0.007683 0.004862 0.057140
7.04480 7.05016 5.77928 -0.133096 -0.096384 0.763013
8.39790 8.25098 23.25994 0.236731 -0.074893 -1.866243
7.04480 7.05016 15.17604 -0.013107 0.027221 -0.076024
8.61091 8.61627 13.60993 0.018721 -0.012769 -0.023655
7.04480 7.05016 12.04383 0.018677 -0.001574 0.033380
8.61091 8.61627 16.74215 -0.038564 0.053775 0.008371
7.14379 6.90280 21.38384 0.503682 2.531630 0.260382
8.61091 8.61627 7.34548 0.039108 0.005231 -1.405258
7.04480 7.05016 8.91161 0.005385 -0.011657 -0.149264
8.61091 8.61627 19.87437 0.118050 0.016078 1.005059
7.04480 7.05016 18.30826 0.037501 -0.020739 0.119053
8.61091 8.61627 10.47772 0.031199 -0.003649 0.075518
4.44046 6.51292 22.71886 -136.543140 136.151390 21.952155
-----------------------------------------------------------------------------------
total drift: -0.746684 -0.217460 2.537659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1089.3328784489 eV
energy without entropy= -1089.2997278112 energy(sigma->0) = -1089.32182824
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3190: real time 0.3189
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7659.1508: real time 7663.3174
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 2.141 5.869 3.320 11.330
2 2.136 5.855 3.500 11.491
3 2.174 5.995 3.324 11.492
4 2.174 5.995 3.335 11.504
5 2.174 5.995 3.304 11.472
6 2.173 5.995 3.316 11.484
7 2.153 5.941 3.340 11.434
8 2.172 5.983 3.317 11.472
9 2.171 5.990 3.301 11.462
10 2.161 5.968 3.297 11.426
11 2.171 5.990 3.322 11.483
12 2.172 5.993 3.315 11.480
13 2.141 5.869 3.285 11.295
14 2.157 5.914 3.575 11.646
15 2.174 5.995 3.316 11.485
16 2.174 5.994 3.339 11.508
17 2.174 5.995 3.309 11.478
18 2.174 5.994 3.317 11.485
19 2.162 5.954 3.305 11.420
20 2.172 5.982 3.321 11.475
21 2.171 5.990 3.292 11.453
22 2.165 5.970 3.338 11.473
23 2.171 5.989 3.314 11.475
24 2.172 5.993 3.317 11.482
25 2.141 5.868 3.400 11.410
26 2.195 5.933 4.020 12.149
27 2.174 5.995 3.315 11.483
28 2.174 5.994 3.341 11.509
29 2.174 5.995 3.306 11.475
30 2.175 5.993 3.317 11.485
31 2.195 5.989 3.669 11.852
32 2.172 5.981 3.331 11.485
33 2.171 5.989 3.301 11.461
34 2.187 6.000 3.456 11.643
35 2.172 5.991 3.322 11.485
36 2.172 5.993 3.311 11.476
37 2.141 5.869 3.338 11.348
38 2.152 5.884 3.389 11.426
39 2.174 5.994 3.314 11.482
40 2.174 5.994 3.335 11.503
41 2.174 5.995 3.307 11.476
42 2.174 5.994 3.314 11.482
43 2.195 5.989 3.668 11.852
44 2.173 5.982 3.321 11.475
45 2.171 5.989 3.299 11.459
46 2.160 5.966 3.330 11.456
47 2.172 5.991 3.321 11.483
48 2.172 5.993 3.314 11.479
49 2.139 5.869 3.141 11.150
50 2.250 6.194 4.972 13.416
51 2.174 5.994 3.315 11.484
52 2.174 5.994 3.335 11.503
53 2.174 5.995 3.312 11.481
54 2.175 5.993 3.326 11.494
55 2.188 5.995 3.386 11.569
56 2.173 5.982 3.338 11.493
57 2.171 5.990 3.286 11.447
58 2.164 5.977 3.367 11.509
59 2.173 5.992 3.325 11.490
60 2.172 5.992 3.315 11.480
61 2.140 5.871 3.330 11.341
62 2.156 5.912 3.540 11.608
63 2.174 5.993 3.317 11.484
64 2.174 5.994 3.340 11.508
65 2.174 5.994 3.311 11.479
66 2.174 5.994 3.317 11.485
67 2.291 5.777 7.749 15.818
68 2.172 5.981 3.328 11.481
69 2.170 5.989 3.295 11.455
70 2.165 5.970 3.339 11.474
71 2.175 5.985 3.328 11.488
72 2.172 5.992 3.315 11.480
73 2.141 5.869 3.314 11.325
74 2.161 5.864 3.491 11.517
75 2.174 5.995 3.317 11.486
76 2.174 5.995 3.335 11.505
77 2.174 5.995 3.307 11.477
78 2.173 5.992 3.315 11.481
79 2.162 5.953 3.302 11.417
80 2.172 5.982 3.317 11.471
81 2.171 5.990 3.293 11.454
82 2.158 5.965 3.268 11.390
83 2.171 5.990 3.314 11.474
84 2.172 5.993 3.317 11.483
85 2.141 5.871 3.354 11.367
86 2.153 5.885 3.445 11.483
87 2.173 5.995 3.320 11.488
88 2.174 5.994 3.336 11.505
89 2.174 5.995 3.307 11.475
90 2.174 5.994 3.316 11.484
91 2.183 5.966 3.475 11.625
92 2.172 5.981 3.324 11.477
93 2.171 5.989 3.292 11.452
94 2.160 5.966 3.331 11.457
95 2.174 5.987 3.328 11.489
96 2.172 5.993 3.315 11.480
97 2.141 5.871 3.375 11.386
98 2.134 5.853 3.385 11.372
99 2.174 5.994 3.315 11.483
100 2.174 5.995 3.336 11.505
101 2.174 5.995 3.308 11.477
102 2.173 5.995 3.317 11.485
103 2.188 5.994 3.389 11.571
104 2.172 5.982 3.328 11.482
105 2.171 5.989 3.293 11.452
106 2.161 5.968 3.297 11.426
107 2.173 5.992 3.325 11.490
108 2.172 5.993 3.319 11.484
109 1.219 2.251 10.750 14.220
--------------------------------------------------
tot 235.63 647.06 378.06 1260.75
total amount of memory used by VASP MPI-rank0 436012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22859. 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): 7844.731
User time (sec): 6677.590
System time (sec): 1167.141
Elapsed time (sec): 7865.201
Maximum memory used (kb): 902388.
Average memory used (kb): 0.
Minor page faults: 1137429
Major page faults: 0
Voluntary context switches: 100242