vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 22:04:31
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.083 0.201- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.267 0.261 0.798- 55 2.50 43 2.53 19 2.69 7 2.78 38 2.83 14 2.98 10 3.11
3 0.083 0.083 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 5 2.71 53 2.71 41 2.71 15 2.71 51 2.71 3 2.71 39 2.71
5 0.083 0.083 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 0.582- 15 2.71 3 2.71 51 2.71 39 2.71 23 2.71 11 2.71 59 2.71 47 2.71
7 0.086 0.080 0.749- 26 2.54 74 2.66 34 2.76 98 2.78 2 2.78 106 2.79 10 2.79 82 2.82
31 3.03 43 3.03
8 0.250 0.250 0.255- 21 2.71 9 2.71 57 2.71 45 2.71 13 2.71 49 2.71 1 2.71 37 2.71
9 0.083 0.083 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 11 2.71 59 2.71 47 2.71 43 2.73 19 2.73 7 2.79 55 2.81
2 3.11
11 0.083 0.083 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 9 2.71 57 2.71 45 2.71 17 2.71 53 2.71 5 2.71 41 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.235 0.576 0.797- 19 2.53 31 2.64 55 2.67 67 2.81 86 2.94 2 2.98 22 3.09 109 3.13
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.250 0.583 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 27 2.71 63 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.250 0.583 0.582- 15 2.71 51 2.71 27 2.71 63 2.71 23 2.71 59 2.71 35 2.71 71 2.71
19 0.084 0.416 0.747- 14 2.53 74 2.64 2 2.69 10 2.73 82 2.74 22 2.74 94 2.76 86 2.78
91 3.07
20 0.250 0.583 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 25 2.71 61 2.71
21 0.083 0.417 0.310- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.250 0.583 0.690- 67 2.71 23 2.71 59 2.71 35 2.71 71 2.71 19 2.74 55 2.79 31 2.85
14 3.09
23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.250 0.583 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 29 2.71 65 2.71
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.247 0.919 0.796- 7 2.54 31 2.57 43 2.57 67 2.65 34 3.06
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 27 2.71 63 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 0.582- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.080 0.758 0.749- 98 2.53 26 2.57 86 2.58 14 2.64 106 2.73 34 2.77 94 2.82 22 2.85
7 3.03 103 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 25 2.71 61 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- 67 2.66 11 2.71 47 2.71 35 2.71 71 2.71 7 2.76 31 2.77 43 2.77
26 3.06
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 29 2.71 65 2.71
37 0.417 0.083 0.201- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.568 0.243 0.801- 43 2.57 55 2.63 79 2.78 50 2.80 2 2.83 91 2.91 62 2.94
39 0.417 0.083 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.583 0.250 0.473- 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 0.417 0.083 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.250 0.582- 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 0.409 0.087 0.749- 2 2.53 38 2.57 26 2.57 62 2.64 10 2.73 34 2.77 46 2.82 70 2.85
7 3.03 55 3.12
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 0.417 0.083 0.310- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.583 0.250 0.690- 91 2.67 59 2.71 47 2.71 95 2.71 83 2.71 79 2.76 55 2.78 43 2.82
47 0.417 0.083 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.583 0.250 0.364- 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 0.417 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.633 0.533 0.808- 91 2.52 86 2.80 38 2.80 55 2.85 103 2.85 109 3.00
51 0.417 0.417 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.583 0.583 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 0.417 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 48 2.71 24 2.71 12 2.71
54 0.583 0.583 0.582- 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 0.420 0.419 0.749- 2 2.50 38 2.63 14 2.67 58 2.76 46 2.78 22 2.79 10 2.81 50 2.85
43 3.12
56 0.583 0.583 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 0.417 0.417 0.310- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.583 0.583 0.690- 59 2.71 95 2.71 71 2.71 107 2.71 55 2.76 67 2.76 103 2.76 91 2.77
59 0.417 0.417 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.583 0.583 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 0.417 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.591 0.931 0.797- 79 2.53 43 2.64 103 2.67 67 2.81 38 2.94 98 2.98 70 3.08 109 3.14
63 0.417 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 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.417 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 0.582- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.412 0.754 0.745- 26 2.65 34 2.66 22 2.71 70 2.71 58 2.76 62 2.81 14 2.81
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.417 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- 47 2.71 71 2.71 83 2.71 107 2.71 67 2.71 79 2.74 103 2.79 43 2.85
62 3.08
71 0.417 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 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.750 0.083 0.201- 68 2.71 104 2.71 44 2.71 80 2.71
74 0.915 0.252 0.797- 91 2.61 19 2.64 79 2.65 7 2.66 82 3.07
75 0.750 0.083 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71
76 0.917 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 0.083 0.418- 64 2.71 100 2.71 40 2.71 76 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.917 0.250 0.582- 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 0.751 0.082 0.747- 62 2.53 74 2.65 98 2.69 106 2.73 70 2.74 82 2.75 46 2.76 38 2.78
91 3.07
80 0.917 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 0.083 0.310- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71
82 0.917 0.250 0.690- 91 2.58 23 2.71 11 2.71 95 2.71 83 2.71 19 2.74 79 2.75 7 2.82
74 3.07
83 0.750 0.083 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71
84 0.917 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 44 2.71 80 2.71
86 0.923 0.599 0.801- 31 2.58 103 2.63 19 2.78 50 2.80 98 2.83 91 2.92 14 2.94
87 0.750 0.417 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 2.71
88 0.917 0.583 0.473- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.750 0.417 0.418- 52 2.71 88 2.71 40 2.71 76 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.917 0.583 0.582- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.758 0.408 0.742- 50 2.52 82 2.58 74 2.61 46 2.67 94 2.68 58 2.77 38 2.91 86 2.92
95 3.06 19 3.07 79 3.07
92 0.917 0.583 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.750 0.417 0.310- 60 2.71 96 2.71 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71 80 2.71
94 0.917 0.583 0.690- 91 2.68 23 2.71 35 2.71 95 2.71 107 2.71 19 2.76 103 2.77 31 2.82
95 0.750 0.417 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71
91 3.06
96 0.917 0.583 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.750 0.750 0.201- 68 2.71 56 2.71 104 2.71 92 2.71
98 0.906 0.900 0.798- 103 2.50 31 2.53 79 2.69 7 2.78 86 2.83 62 2.98 106 3.11
99 0.750 0.750 0.527- 66 2.71 54 2.71 102 2.71 90 2.71 64 2.71 100 2.71 52 2.71 88 2.71
100 0.917 0.917 0.473- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.750 0.750 0.418- 64 2.71 52 2.71 100 2.71 88 2.71 72 2.71 60 2.71 108 2.71 96 2.71
102 0.917 0.917 0.582- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 35 2.71 83 2.71 107 2.71
103 0.748 0.747 0.749- 98 2.50 86 2.63 62 2.67 58 2.76 94 2.77 70 2.79 106 2.81 50 2.85
31 3.12
104 0.917 0.917 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.750 0.750 0.310- 72 2.71 60 2.71 108 2.71 96 2.71 68 2.71 104 2.71 56 2.71 92 2.71
106 0.917 0.917 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 31 2.73 79 2.73 7 2.79 103 2.81
98 3.11
107 0.750 0.750 0.636- 70 2.71 58 2.71 106 2.71 94 2.71 66 2.71 102 2.71 54 2.71 90 2.71
108 0.917 0.917 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.447 0.719 0.867- 50 3.00 14 3.13 62 3.14
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)
0.083237640 0.083427750 0.200801070
0.266984610 0.260617630 0.798064230
0.083237640 0.083427750 0.527153320
0.249904310 0.250094420 0.472761900
0.083237640 0.083427750 0.418370490
0.249904310 0.250094420 0.581544730
0.086392780 0.080139470 0.749270550
0.249904310 0.250094420 0.255195610
0.083237640 0.083427750 0.309587660
0.249904310 0.250094420 0.690327560
0.083237640 0.083427750 0.635936150
0.249904310 0.250094420 0.363979070
0.083237640 0.416761090 0.200801070
0.235219510 0.575904900 0.797396840
0.083237640 0.416761090 0.527153320
0.249904310 0.583427750 0.472761900
0.083237640 0.416761090 0.418370490
0.249904310 0.583427750 0.581544730
0.084308890 0.415593070 0.746600030
0.249904310 0.583427750 0.255195610
0.083237640 0.416761090 0.309587660
0.249904310 0.583427750 0.690327560
0.083237640 0.416761090 0.635936150
0.249904310 0.583427750 0.363979070
0.083237640 0.750094420 0.200801070
0.247415340 0.918988610 0.796446640
0.083237640 0.750094420 0.527153320
0.249904310 0.916761090 0.472761900
0.083237640 0.750094420 0.418370490
0.249904310 0.916761090 0.581544730
0.079887530 0.758062190 0.749262000
0.249904310 0.916761090 0.255195610
0.083237640 0.750094420 0.309587660
0.249904310 0.916761090 0.690327560
0.083237640 0.750094420 0.635936150
0.249904310 0.916761090 0.363979070
0.416570980 0.083427750 0.200801070
0.567731260 0.243331630 0.801250500
0.416570980 0.083427750 0.527153320
0.583237640 0.250094420 0.472761900
0.416570980 0.083427750 0.418370490
0.583237640 0.250094420 0.581544730
0.408679350 0.087080110 0.749353590
0.583237640 0.250094420 0.255195610
0.416570980 0.083427750 0.309587660
0.583237640 0.250094420 0.690327560
0.416570980 0.083427750 0.635936150
0.583237640 0.250094420 0.363979070
0.416570980 0.416761090 0.200801070
0.633409170 0.533191030 0.807999500
0.416570980 0.416761090 0.527153320
0.583237640 0.583427750 0.472761900
0.416570980 0.416761090 0.418370490
0.583237640 0.583427750 0.581544730
0.419525270 0.418532290 0.748744880
0.583237640 0.583427750 0.255195610
0.416570980 0.416761090 0.309587660
0.583237640 0.583427750 0.690327560
0.416570980 0.416761090 0.635936150
0.583237640 0.583427750 0.363979070
0.416570980 0.750094420 0.200801070
0.590659260 0.931300150 0.797296410
0.416570980 0.750094420 0.527153320
0.583237640 0.916761090 0.472761900
0.416570980 0.750094420 0.418370490
0.583237640 0.916761090 0.581544730
0.412192410 0.754358650 0.744645730
0.583237640 0.916761090 0.255195610
0.416570980 0.750094420 0.309587660
0.583237640 0.916761090 0.690327560
0.416570980 0.750094420 0.635936150
0.583237640 0.916761090 0.363979070
0.749904310 0.083427750 0.200801070
0.914967110 0.251757640 0.796842590
0.749904310 0.083427750 0.527153320
0.916570980 0.250094420 0.472761900
0.749904310 0.083427750 0.418370490
0.916570980 0.250094420 0.581544730
0.751047110 0.082136090 0.746659830
0.916570980 0.250094420 0.255195610
0.749904310 0.083427750 0.309587660
0.916570980 0.250094420 0.690327560
0.749904310 0.083427750 0.635936150
0.916570980 0.250094420 0.363979070
0.749904310 0.416761090 0.200801070
0.923197880 0.598900200 0.801348360
0.749904310 0.416761090 0.527153320
0.916570980 0.583427750 0.472761900
0.749904310 0.416761090 0.418370490
0.916570980 0.583427750 0.581544730
0.758410020 0.408187760 0.742294990
0.916570980 0.583427750 0.255195610
0.749904310 0.416761090 0.309587660
0.916570980 0.583427750 0.690327560
0.749904310 0.416761090 0.635936150
0.916570980 0.583427750 0.363979070
0.749904310 0.750094420 0.200801070
0.906095770 0.899549720 0.797970760
0.749904310 0.750094420 0.527153320
0.916570980 0.916761090 0.472761900
0.749904310 0.750094420 0.418370490
0.916570980 0.916761090 0.581544730
0.748391770 0.747208670 0.748792120
0.916570980 0.916761090 0.255195610
0.749904310 0.750094420 0.309587660
0.916570980 0.916761090 0.690327560
0.749904310 0.750094420 0.635936150
0.916570980 0.916761090 0.363979070
0.447497200 0.718689590 0.867238820
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)
0.08323764 0.08342775 0.20080107
0.26698461 0.26061763 0.79806423
0.08323764 0.08342775 0.52715332
0.24990431 0.25009442 0.47276190
0.08323764 0.08342775 0.41837049
0.24990431 0.25009442 0.58154473
0.08639278 0.08013947 0.74927055
0.24990431 0.25009442 0.25519561
0.08323764 0.08342775 0.30958766
0.24990431 0.25009442 0.69032756
0.08323764 0.08342775 0.63593615
0.24990431 0.25009442 0.36397907
0.08323764 0.41676109 0.20080107
0.23521951 0.57590490 0.79739684
0.08323764 0.41676109 0.52715332
0.24990431 0.58342775 0.47276190
0.08323764 0.41676109 0.41837049
0.24990431 0.58342775 0.58154473
0.08430889 0.41559307 0.74660003
0.24990431 0.58342775 0.25519561
0.08323764 0.41676109 0.30958766
0.24990431 0.58342775 0.69032756
0.08323764 0.41676109 0.63593615
0.24990431 0.58342775 0.36397907
0.08323764 0.75009442 0.20080107
0.24741534 0.91898861 0.79644664
0.08323764 0.75009442 0.52715332
0.24990431 0.91676109 0.47276190
0.08323764 0.75009442 0.41837049
0.24990431 0.91676109 0.58154473
0.07988753 0.75806219 0.74926200
0.24990431 0.91676109 0.25519561
0.08323764 0.75009442 0.30958766
0.24990431 0.91676109 0.69032756
0.08323764 0.75009442 0.63593615
0.24990431 0.91676109 0.36397907
0.41657098 0.08342775 0.20080107
0.56773126 0.24333163 0.80125050
0.41657098 0.08342775 0.52715332
0.58323764 0.25009442 0.47276190
0.41657098 0.08342775 0.41837049
0.58323764 0.25009442 0.58154473
0.40867935 0.08708011 0.74935359
0.58323764 0.25009442 0.25519561
0.41657098 0.08342775 0.30958766
0.58323764 0.25009442 0.69032756
0.41657098 0.08342775 0.63593615
0.58323764 0.25009442 0.36397907
0.41657098 0.41676109 0.20080107
0.63340917 0.53319103 0.80799950
0.41657098 0.41676109 0.52715332
0.58323764 0.58342775 0.47276190
0.41657098 0.41676109 0.41837049
0.58323764 0.58342775 0.58154473
0.41952527 0.41853229 0.74874488
0.58323764 0.58342775 0.25519561
0.41657098 0.41676109 0.30958766
0.58323764 0.58342775 0.69032756
0.41657098 0.41676109 0.63593615
0.58323764 0.58342775 0.36397907
0.41657098 0.75009442 0.20080107
0.59065926 0.93130015 0.79729641
0.41657098 0.75009442 0.52715332
0.58323764 0.91676109 0.47276190
0.41657098 0.75009442 0.41837049
0.58323764 0.91676109 0.58154473
0.41219241 0.75435865 0.74464573
0.58323764 0.91676109 0.25519561
0.41657098 0.75009442 0.30958766
0.58323764 0.91676109 0.69032756
0.41657098 0.75009442 0.63593615
0.58323764 0.91676109 0.36397907
0.74990431 0.08342775 0.20080107
0.91496711 0.25175764 0.79684259
0.74990431 0.08342775 0.52715332
0.91657098 0.25009442 0.47276190
0.74990431 0.08342775 0.41837049
0.91657098 0.25009442 0.58154473
0.75104711 0.08213609 0.74665983
0.91657098 0.25009442 0.25519561
0.74990431 0.08342775 0.30958766
0.91657098 0.25009442 0.69032756
0.74990431 0.08342775 0.63593615
0.91657098 0.25009442 0.36397907
0.74990431 0.41676109 0.20080107
0.92319788 0.59890020 0.80134836
0.74990431 0.41676109 0.52715332
0.91657098 0.58342775 0.47276190
0.74990431 0.41676109 0.41837049
0.91657098 0.58342775 0.58154473
0.75841002 0.40818776 0.74229499
0.91657098 0.58342775 0.25519561
0.74990431 0.41676109 0.30958766
0.91657098 0.58342775 0.69032756
0.74990431 0.41676109 0.63593615
0.91657098 0.58342775 0.36397907
0.74990431 0.75009442 0.20080107
0.90609577 0.89954972 0.79797076
0.74990431 0.75009442 0.52715332
0.91657098 0.91676109 0.47276190
0.74990431 0.75009442 0.41837049
0.91657098 0.91676109 0.58154473
0.74839177 0.74720867 0.74879212
0.91657098 0.91676109 0.25519561
0.74990431 0.75009442 0.30958766
0.91657098 0.91676109 0.69032756
0.74990431 0.75009442 0.63593615
0.91657098 0.91676109 0.36397907
0.44749720 0.71868959 0.86723882
position of ions in cartesian coordinates (Angst):
0.78215580 0.78394220 5.78172545
2.50876361 2.44893526 22.97890279
0.78215580 0.78394220 15.17848369
2.34826583 2.35005223 13.61237522
0.78215580 0.78394220 12.04626703
2.34826583 2.35005223 16.74459187
0.81180358 0.75304335 21.57397173
2.34826583 2.35005223 7.34792376
0.78215580 0.78394220 8.91405037
2.34826583 2.35005223 19.87680853
0.78215580 0.78394220 18.31070035
2.34826583 2.35005223 10.48015856
0.78215580 3.91616226 5.78172545
2.21027776 5.41158254 22.95968643
0.78215580 3.91616226 15.17848369
2.34826583 5.48227220 13.61237522
0.78215580 3.91616226 12.04626703
2.34826583 5.48227220 16.74459187
0.79222197 3.90518678 21.49707864
2.34826583 5.48227220 7.34792376
0.78215580 3.91616226 8.91405037
2.34826583 5.48227220 19.87680853
0.78215580 3.91616226 18.31070035
2.34826583 5.48227220 10.48015856
0.78215580 7.04838223 5.78172545
2.32487783 8.63542351 22.93232704
0.78215580 7.04838223 15.17848369
2.34826583 8.61449226 13.61237522
0.78215580 7.04838223 12.04626703
2.34826583 8.61449226 16.74459187
0.75067596 7.12325266 21.57372554
2.34826583 8.61449226 7.34792376
0.78215580 7.04838223 8.91405037
2.34826583 8.61449226 19.87680853
0.78215580 7.04838223 18.31070035
2.34826583 8.61449226 10.48015856
3.91437586 0.78394220 5.78172545
5.33477762 2.28650459 23.07064602
3.91437586 0.78394220 15.17848369
5.48048580 2.35005223 13.61237522
3.91437586 0.78394220 12.04626703
5.48048580 2.35005223 16.74459187
3.84022090 0.81826219 21.57636272
5.48048580 2.35005223 7.34792376
3.91437586 0.78394220 8.91405037
5.48048580 2.35005223 19.87680853
3.91437586 0.78394220 18.31070035
5.48048580 2.35005223 10.48015856
3.91437586 3.91616226 5.78172545
5.95193061 5.01021482 23.26497200
3.91437586 3.91616226 15.17848369
5.48048580 5.48227220 13.61237522
3.91437586 3.91616226 12.04626703
5.48048580 5.48227220 16.74459187
3.94213632 3.93280563 21.55883595
5.48048580 5.48227220 7.34792376
3.91437586 3.91616226 8.91405037
5.48048580 5.48227220 19.87680853
3.91437586 3.91616226 18.31070035
5.48048580 5.48227220 10.48015856
3.91437586 7.04838223 5.78172545
5.55022424 8.75111087 22.95679472
3.91437586 7.04838223 15.17848369
5.48048580 8.61449226 13.61237522
3.91437586 7.04838223 12.04626703
5.48048580 8.61449226 16.74459187
3.87323193 7.08845175 21.44080790
5.48048580 8.61449226 7.34792376
3.91437586 7.04838223 8.91405037
5.48048580 8.61449226 19.87680853
3.91437586 7.04838223 18.31070035
5.48048580 8.61449226 10.48015856
7.04659583 0.78394220 5.78172545
8.59763484 2.36568095 22.94372775
7.04659583 0.78394220 15.17848369
8.61270586 2.35005223 13.61237522
7.04659583 0.78394220 12.04626703
8.61270586 2.35005223 16.74459187
7.05733434 0.77180491 21.49880048
8.61270586 2.35005223 7.34792376
7.04659583 0.78394220 8.91405037
8.61270586 2.35005223 19.87680853
7.04659583 0.78394220 18.31070035
8.61270586 2.35005223 10.48015856
7.04659583 3.91616226 5.78172545
8.67497659 5.62766155 23.07346373
7.04659583 3.91616226 15.17848369
8.61270586 5.48227220 13.61237522
7.04659583 3.91616226 12.04626703
8.61270586 5.48227220 16.74459187
7.12652110 3.83560160 21.37312234
8.61270586 5.48227220 7.34792376
7.04659583 3.91616226 8.91405037
8.61270586 5.48227220 19.87680853
7.04659583 3.91616226 18.31070035
8.61270586 5.48227220 10.48015856
7.04659583 7.04838223 5.78172545
8.51427388 8.45276287 22.97621148
7.04659583 7.04838223 15.17848369
8.61270586 8.61449226 13.61237522
7.04659583 7.04838223 12.04626703
8.61270586 8.61449226 16.74459187
7.03238301 7.02126582 21.56019615
8.61270586 8.61449226 7.34792376
7.04659583 7.04838223 8.91405037
8.61270586 8.61449226 19.87680853
7.04659583 7.04838223 18.31070035
8.61270586 8.61449226 10.48015856
4.20497904 6.75328172 24.97066752
--------------------------------------------------------------------------------------------------------
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 436008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22855. 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 624 (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 0.1922: real time 0.1921
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3127: real time 0.3126
SETDIJ: cpu time 0.0965: real time 0.0965
EDDAV: cpu time 148.4737: real time 148.5825
DOS: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 148.8899: real time 148.9986
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.1298315E+05 (-0.7070573E+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 = 487425.80464593
-Hartree energ DENC = -682743.61703137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.81560645
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00882864
eigenvalues EBANDS = -12496.38243855
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12983.15265748 eV
energy without entropy = 12983.16148612 energy(sigma->0) = 12983.15560036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 135.7691: real time 135.8417
DOS: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 135.7756: real time 135.8482
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1351220E+05 (-0.1302008E+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 = 487425.80464593
-Hartree energ DENC = -682743.61703137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.81560645
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00674124
eigenvalues EBANDS = -26008.58939935
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.05221592 eV
energy without entropy = -529.04547467 energy(sigma->0) = -529.04996883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 165.4985: real time 165.5550
DOS: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 165.5041: real time 165.5605
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.6747482E+03 (-0.6421754E+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 = 487425.80464593
-Hartree energ DENC = -682743.61703137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.81560645
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.12437491
eigenvalues EBANDS = -26683.21994870
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1203.80039893 eV
energy without entropy = -1203.67602402 energy(sigma->0) = -1203.75894063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 151.7358: real time 151.7988
DOS: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 151.7419: real time 151.8050
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.3074074E+02 (-0.2945824E+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 = 487425.80464593
-Hartree energ DENC = -682743.61703137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.81560645
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21575044
eigenvalues EBANDS = -26713.86931081
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.54113657 eV
energy without entropy = -1234.32538613 energy(sigma->0) = -1234.46921976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 165.2340: real time 165.3162
DOS: cpu time 0.0077: real time 0.0076
CHARGE: cpu time 0.7106: real time 0.7209
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 165.9620: real time 166.0545
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.1820423E+01 (-0.1779818E+01)
number of electron 1526.0004298 magnetization
augmentation part 254.2498468 magnetization
Broyden mixing:
rms(total) = 0.14576E+02 rms(broyden)= 0.14566E+02
rms(prec ) = 0.15004E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -682743.61703137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.81560645
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21311344
eigenvalues EBANDS = -26715.69237064
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1236.36155940 eV
energy without entropy = -1236.14844596 energy(sigma->0) = -1236.29052159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2214: real time 0.2214
SETDIJ: cpu time 0.3525: real time 0.3525
EDDAV: cpu time 173.8428: real time 173.9010
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7246: real time 0.7346
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 175.1587: real time 175.2268
eigenvalue-minimisations : 11004
total energy-change (2. order) :-0.6445643E+03 (-0.2238599E+03)
number of electron 1526.0006677 magnetization
augmentation part 269.6603115 magnetization
Broyden mixing:
rms(total) = 0.17165E+02 rms(broyden)= 0.17157E+02
rms(prec ) = 0.31309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4432
0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -685432.23771026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.65373956
PAW double counting = 174357.75355746 -172651.33360929
entropy T*S EENTRO = 0.01164477
eigenvalues EBANDS = -24333.05010384
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1880.92582514 eV
energy without entropy = -1880.93746991 energy(sigma->0) = -1880.92970673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2034: real time 0.2034
SETDIJ: cpu time 0.1023: real time 0.1023
EDDAV: cpu time 163.1377: real time 163.1956
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.1031: real time 1.1180
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 164.5614: real time 164.6342
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.2816000E+03 (-0.7820431E+03)
number of electron 1526.0008006 magnetization
augmentation part 277.7147813 magnetization
Broyden mixing:
rms(total) = 0.14731E+02 rms(broyden)= 0.14726E+02
rms(prec ) = 0.28697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
1.4290 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -680200.71762411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.40874128
PAW double counting = 176632.76904043 -174937.88994257
entropy T*S EENTRO = -0.01054970
eigenvalues EBANDS = -29269.16215897
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1599.32583717 eV
energy without entropy = -1599.31528748 energy(sigma->0) = -1599.32232061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2260: real time 0.2259
SETDIJ: cpu time 0.0968: real time 0.0968
EDDAV: cpu time 172.7823: real time 172.8495
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.6776: real time 0.6864
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 173.8003: real time 173.8763
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.2030096E+04 (-0.1586036E+04)
number of electron 1526.0008799 magnetization
augmentation part 292.1453617 magnetization
Broyden mixing:
rms(total) = 0.26143E+02 rms(broyden)= 0.26137E+02
rms(prec ) = 0.56346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5661
1.5378 0.1126 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -680271.37973084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.67387693
PAW double counting = 188219.36783669 -186553.23629502
entropy T*S EENTRO = -0.01300162
eigenvalues EBANDS = -31195.11123333
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3629.42189072 eV
energy without entropy = -3629.40888910 energy(sigma->0) = -3629.41755685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2079: real time 0.2079
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 167.4540: real time 167.5131
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7650: real time 0.7748
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 168.5285: real time 168.5973
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.2468733E+04 (-0.4167290E+03)
number of electron 1526.0006680 magnetization
augmentation part 274.7095072 magnetization
Broyden mixing:
rms(total) = 0.87744E+01 rms(broyden)= 0.87647E+01
rms(prec ) = 0.16961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
1.8274 0.4028 0.1149 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681120.94828506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.83262927
PAW double counting = 195060.47851068 -193394.23906744
entropy T*S EENTRO = -0.05902677
eigenvalues EBANDS = -27879.03013031
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1160.68871318 eV
energy without entropy = -1160.62968640 energy(sigma->0) = -1160.66903759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1944: real time 0.1944
SETDIJ: cpu time 0.0809: real time 0.0809
EDDAV: cpu time 165.5095: real time 165.5749
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7670: real time 0.7771
MIXING: cpu time 0.0159: real time 0.0159
--------------------------------------------
LOOP: cpu time 166.5737: real time 166.6492
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.4590829E+02 (-0.2651717E+03)
number of electron 1526.0005146 magnetization
augmentation part 269.0513378 magnetization
Broyden mixing:
rms(total) = 0.59927E+01 rms(broyden)= 0.59812E+01
rms(prec ) = 0.91276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
1.8259 0.5625 0.2487 0.1188 0.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -682167.70032363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7150.03453843
PAW double counting = 200063.63695452 -198431.20139444
entropy T*S EENTRO = 0.04625075
eigenvalues EBANDS = -26833.68968734
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.59700524 eV
energy without entropy = -1206.64325599 energy(sigma->0) = -1206.61242216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2392: real time 0.2392
SETDIJ: cpu time 0.0750: real time 0.0749
EDDAV: cpu time 163.7916: real time 163.8773
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7314: real time 0.7419
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 164.8566: real time 164.9527
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.5391656E+02 (-0.6451747E+02)
number of electron 1526.0004705 magnetization
augmentation part 267.8235887 magnetization
Broyden mixing:
rms(total) = 0.42737E+01 rms(broyden)= 0.42655E+01
rms(prec ) = 0.44632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
1.7315 0.4655 0.4655 0.2296 0.1213 0.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681499.37679757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7145.95632777
PAW double counting = 198828.19808467 -197211.63474315
entropy T*S EENTRO = -0.11499649
eigenvalues EBANDS = -27427.98498169
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.68044999 eV
energy without entropy = -1152.56545350 energy(sigma->0) = -1152.64211782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2068: real time 0.2068
SETDIJ: cpu time 0.0854: real time 0.0854
EDDAV: cpu time 160.0586: real time 160.1364
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7339: real time 0.7440
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 161.1063: real time 161.1941
eigenvalue-minimisations : 9648
total energy-change (2. order) :-0.1822492E+01 (-0.8361915E+01)
number of electron 1526.0004717 magnetization
augmentation part 268.3652769 magnetization
Broyden mixing:
rms(total) = 0.40304E+01 rms(broyden)= 0.40289E+01
rms(prec ) = 0.47029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5014
1.6090 0.5892 0.5892 0.0765 0.1208 0.2275 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681487.59385323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7142.86074234
PAW double counting = 196660.23699189 -195053.91268056
entropy T*S EENTRO = -0.04439292
eigenvalues EBANDS = -27428.32640628
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1154.50294228 eV
energy without entropy = -1154.45854936 energy(sigma->0) = -1154.48814464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1983: real time 0.1982
SETDIJ: cpu time 0.0777: real time 0.0777
EDDAV: cpu time 162.6206: real time 162.6705
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7147: real time 0.7263
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 163.6339: real time 163.6954
eigenvalue-minimisations : 9768
total energy-change (2. order) :-0.9097352E+00 (-0.1958671E+01)
number of electron 1526.0004848 magnetization
augmentation part 268.6758195 magnetization
Broyden mixing:
rms(total) = 0.37022E+01 rms(broyden)= 0.37013E+01
rms(prec ) = 0.43647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4673
1.5680 0.6298 0.6298 0.3550 0.2351 0.0765 0.1222 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681568.19236702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.98581663
PAW double counting = 194247.06815797 -192648.76588276
entropy T*S EENTRO = -0.00173663
eigenvalues EBANDS = -27337.78332215
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1155.41267748 eV
energy without entropy = -1155.41094085 energy(sigma->0) = -1155.41209861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2954: real time 0.2954
SETDIJ: cpu time 0.0909: real time 0.0908
EDDAV: cpu time 160.6848: real time 160.7548
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7149: real time 0.7258
MIXING: cpu time 0.0181: real time 0.0181
--------------------------------------------
LOOP: cpu time 161.8095: real time 161.8904
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.4552709E+01 (-0.6310634E+00)
number of electron 1526.0004765 magnetization
augmentation part 268.9750622 magnetization
Broyden mixing:
rms(total) = 0.32844E+01 rms(broyden)= 0.32842E+01
rms(prec ) = 0.34674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4893
1.5362 0.7726 0.7726 0.3475 0.3475 0.2540 0.0765 0.1211 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681554.04673034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.73273766
PAW double counting = 192911.20440248 -191316.23096177
entropy T*S EENTRO = -0.02484512
eigenvalues EBANDS = -27342.77122764
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1150.85996827 eV
energy without entropy = -1150.83512315 energy(sigma->0) = -1150.85168656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2215: real time 0.2215
SETDIJ: cpu time 0.0822: real time 0.0822
EDDAV: cpu time 158.8417: real time 158.9073
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7228: real time 0.7364
MIXING: cpu time 0.0193: real time 0.0193
--------------------------------------------
LOOP: cpu time 159.8934: real time 159.9726
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.5109510E+00 (-0.1330447E+00)
number of electron 1526.0004755 magnetization
augmentation part 269.2274692 magnetization
Broyden mixing:
rms(total) = 0.29651E+01 rms(broyden)= 0.29651E+01
rms(prec ) = 0.31590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
1.5098 1.1116 1.1116 0.5071 0.5071 0.3193 0.2414 0.0765 0.1212 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681556.36006296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.20029407
PAW double counting = 191313.91197711 -189723.58561982
entropy T*S EENTRO = -0.02340075
eigenvalues EBANDS = -27333.76886134
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1150.34901723 eV
energy without entropy = -1150.32561648 energy(sigma->0) = -1150.34121698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2247: real time 0.2247
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 155.9271: real time 155.9955
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8497: real time 0.8595
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 157.1022: real time 157.1803
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.6727647E+00 (-0.2950588E+00)
number of electron 1526.0004765 magnetization
augmentation part 269.5987252 magnetization
Broyden mixing:
rms(total) = 0.23940E+01 rms(broyden)= 0.23939E+01
rms(prec ) = 0.28116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.5636 1.5636 1.4637 0.6191 0.6191 0.3508 0.0765 0.1212 0.2501 0.2501
0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681583.06366099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.91218447
PAW double counting = 188487.08618204 -186907.24390285
entropy T*S EENTRO = -0.08766987
eigenvalues EBANDS = -27292.55604179
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1149.67625252 eV
energy without entropy = -1149.58858265 energy(sigma->0) = -1149.64702923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2128: real time 0.2128
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 152.1921: real time 152.2528
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8944: real time 0.9040
MIXING: cpu time 0.0195: real time 0.0195
--------------------------------------------
LOOP: cpu time 153.4065: real time 153.4769
eigenvalue-minimisations : 9056
total energy-change (2. order) : 0.2116769E+01 (-0.5254813E+00)
number of electron 1526.0004752 magnetization
augmentation part 270.6110405 magnetization
Broyden mixing:
rms(total) = 0.12009E+01 rms(broyden)= 0.12007E+01
rms(prec ) = 0.19566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
1.7557 1.7557 1.3845 0.7620 0.7620 0.4112 0.4112 0.0765 0.1212 0.2473
0.2559 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681618.61512197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7126.28033545
PAW double counting = 182636.96101479 -181081.97881337
entropy T*S EENTRO = -0.04940336
eigenvalues EBANDS = -27222.43415155
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1147.55948355 eV
energy without entropy = -1147.51008019 energy(sigma->0) = -1147.54301576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2322: real time 0.2321
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 158.4347: real time 158.5156
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.7402: real time 0.7500
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 159.5131: real time 159.6036
eigenvalue-minimisations : 9536
total energy-change (2. order) : 0.1481783E+01 (-0.2398973E+00)
number of electron 1526.0004725 magnetization
augmentation part 271.1924263 magnetization
Broyden mixing:
rms(total) = 0.64332E+00 rms(broyden)= 0.64278E+00
rms(prec ) = 0.91105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
1.7418 1.7418 1.1022 1.0565 1.0565 0.4766 0.4766 0.3588 0.0765 0.1212
0.2471 0.2471 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681629.68067697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.26123439
PAW double counting = 180153.98132922 -178612.69097510
entropy T*S EENTRO = 0.01813259
eigenvalues EBANDS = -27192.24340074
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146.07770014 eV
energy without entropy = -1146.09583273 energy(sigma->0) = -1146.08374434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2019: real time 0.2018
SETDIJ: cpu time 0.0835: real time 0.0835
EDDAV: cpu time 154.1380: real time 154.2005
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.6998: real time 0.7100
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 155.1523: real time 155.2250
eigenvalue-minimisations : 9224
total energy-change (2. order) : 0.4599294E-01 (-0.1432420E+00)
number of electron 1526.0004728 magnetization
augmentation part 271.5228785 magnetization
Broyden mixing:
rms(total) = 0.55537E+00 rms(broyden)= 0.55522E+00
rms(prec ) = 0.81094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
1.9097 1.9097 1.3693 1.3693 0.7895 0.5688 0.5688 0.3858 0.0765 0.1212
0.1613 0.2752 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681654.25478800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.00180727
PAW double counting = 178848.47384023 -177315.47840461
entropy T*S EENTRO = 0.04452093
eigenvalues EBANDS = -27157.09533949
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146.03170720 eV
energy without entropy = -1146.07622813 energy(sigma->0) = -1146.04654751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2220: real time 0.2219
SETDIJ: cpu time 0.0973: real time 0.0972
EDDAV: cpu time 153.7492: real time 153.8102
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7155: real time 0.7261
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 154.8097: real time 154.8812
eigenvalue-minimisations : 9328
total energy-change (2. order) : 0.5001119E-01 (-0.8994525E-01)
number of electron 1526.0004734 magnetization
augmentation part 271.7052859 magnetization
Broyden mixing:
rms(total) = 0.53900E+00 rms(broyden)= 0.53893E+00
rms(prec ) = 0.88057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.0504 2.0504 1.5121 1.5121 0.7188 0.6754 0.6754 0.0765 0.3914 0.3914
0.1212 0.1613 0.2410 0.2559 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681675.24966434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.52570295
PAW double counting = 177980.25708804 -176453.21747468
entropy T*S EENTRO = 0.04854188
eigenvalues EBANDS = -27128.62254633
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.98169601 eV
energy without entropy = -1146.03023790 energy(sigma->0) = -1145.99787664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2123: real time 0.2123
SETDIJ: cpu time 0.0834: real time 0.0834
EDDAV: cpu time 155.6156: real time 155.6815
DOS: cpu time 0.0085: real time 0.0085
CHARGE: cpu time 0.8440: real time 0.8700
MIXING: cpu time 0.0236: real time 0.0236
--------------------------------------------
LOOP: cpu time 156.7882: real time 156.8800
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.2010882E+00 (-0.4006089E-01)
number of electron 1526.0004730 magnetization
augmentation part 271.7081962 magnetization
Broyden mixing:
rms(total) = 0.43896E+00 rms(broyden)= 0.43891E+00
rms(prec ) = 0.70308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
2.0421 2.0421 1.6250 1.6250 0.7647 0.7647 0.7624 0.4116 0.4116 0.0765
0.1212 0.1613 0.3129 0.2555 0.2408 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681692.61715071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.46141892
PAW double counting = 178199.37165397 -176673.39781459
entropy T*S EENTRO = 0.05088095
eigenvalues EBANDS = -27109.92625280
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.78060779 eV
energy without entropy = -1145.83148874 energy(sigma->0) = -1145.79756810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2044: real time 0.2044
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 157.7926: real time 157.8813
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7377: real time 0.7481
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 158.8409: real time 158.9398
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.1943042E+00 (-0.2706021E-01)
number of electron 1526.0004734 magnetization
augmentation part 271.6019132 magnetization
Broyden mixing:
rms(total) = 0.24360E+00 rms(broyden)= 0.24347E+00
rms(prec ) = 0.35907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.0549 2.0549 1.6892 1.6892 0.8508 0.8508 0.7917 0.4511 0.4511 0.0765
0.3715 0.1212 0.1613 0.2672 0.2575 0.2469 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681713.32803509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.09158310
PAW double counting = 178853.07430917 -177325.48937981
entropy T*S EENTRO = 0.04745438
eigenvalues EBANDS = -27091.25889182
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.58630361 eV
energy without entropy = -1145.63375799 energy(sigma->0) = -1145.60212173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1942: real time 0.1941
SETDIJ: cpu time 0.0924: real time 0.0924
EDDAV: cpu time 156.3927: real time 156.4599
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8755: real time 0.8870
MIXING: cpu time 0.0226: real time 0.0226
--------------------------------------------
LOOP: cpu time 157.5836: real time 157.6622
eigenvalue-minimisations : 9376
total energy-change (2. order) : 0.5018063E-01 (-0.1080222E-01)
number of electron 1526.0004737 magnetization
augmentation part 271.4915427 magnetization
Broyden mixing:
rms(total) = 0.13269E+00 rms(broyden)= 0.13255E+00
rms(prec ) = 0.15737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.0961 2.0961 1.7064 1.7064 0.8956 0.8956 0.7916 0.4747 0.4747 0.0765
0.1212 0.3786 0.1613 0.3112 0.2843 0.2432 0.2432 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681731.35787126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.63466275
PAW double counting = 179275.95283359 -177746.84275248
entropy T*S EENTRO = 0.04633861
eigenvalues EBANDS = -27075.24599065
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.53612297 eV
energy without entropy = -1145.58246158 energy(sigma->0) = -1145.55156918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1895: real time 0.1895
SETDIJ: cpu time 0.0775: real time 0.0775
EDDAV: cpu time 157.5890: real time 157.6530
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8006: real time 0.8096
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 158.6850: real time 158.7579
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.6949484E-02 (-0.2554424E-02)
number of electron 1526.0004734 magnetization
augmentation part 271.4607847 magnetization
Broyden mixing:
rms(total) = 0.10297E+00 rms(broyden)= 0.10295E+00
rms(prec ) = 0.12327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
2.1482 2.1482 1.7300 1.7300 0.9523 0.9523 0.8101 0.5581 0.5581 0.4131
0.4131 0.0765 0.1212 0.3362 0.1613 0.2602 0.2466 0.2466 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681740.84686565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.82397354
PAW double counting = 179352.16286843 -177822.48738903
entropy T*S EENTRO = 0.04353394
eigenvalues EBANDS = -27066.50195119
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52917349 eV
energy without entropy = -1145.57270742 energy(sigma->0) = -1145.54368480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1886: real time 0.1886
SETDIJ: cpu time 0.0896: real time 0.0896
EDDAV: cpu time 156.0253: real time 156.1173
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.8366: real time 0.8488
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 157.1672: real time 157.2712
eigenvalue-minimisations : 9352
total energy-change (2. order) :-0.1588763E-02 (-0.1191258E-02)
number of electron 1526.0004734 magnetization
augmentation part 271.4463239 magnetization
Broyden mixing:
rms(total) = 0.10254E+00 rms(broyden)= 0.10253E+00
rms(prec ) = 0.13591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
2.4082 2.4082 1.8005 1.8005 1.1830 1.1830 0.7274 0.7274 0.6581 0.4566
0.4566 0.0765 0.1212 0.3771 0.1613 0.2869 0.2502 0.2502 0.2432 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681748.62148099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.92978801
PAW double counting = 179345.07315944 -177814.96839708
entropy T*S EENTRO = 0.04426345
eigenvalues EBANDS = -27059.26475155
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.53076225 eV
energy without entropy = -1145.57502570 energy(sigma->0) = -1145.54551674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2108: real time 0.2108
SETDIJ: cpu time 0.0946: real time 0.0946
EDDAV: cpu time 157.7899: real time 157.8535
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7179: real time 0.7271
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 158.8541: real time 158.9269
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.4547060E-02 (-0.1429732E-02)
number of electron 1526.0004736 magnetization
augmentation part 271.4151046 magnetization
Broyden mixing:
rms(total) = 0.83799E-01 rms(broyden)= 0.83776E-01
rms(prec ) = 0.93536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
2.5733 2.3137 1.7794 1.7794 1.3276 1.3276 0.7931 0.7931 0.6629 0.4824
0.4824 0.0765 0.1212 0.3962 0.3553 0.1613 0.2851 0.2532 0.2443 0.2443
0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681771.06112020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.11092885
PAW double counting = 179393.05069746 -177862.32068370
entropy T*S EENTRO = 0.04294892
eigenvalues EBANDS = -27037.62564298
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52621519 eV
energy without entropy = -1145.56916411 energy(sigma->0) = -1145.54053150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2761: real time 0.2761
SETDIJ: cpu time 0.2855: real time 0.2855
EDDAV: cpu time 160.6940: real time 160.7572
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 0.7960: real time 0.8050
MIXING: cpu time 0.0271: real time 0.0271
--------------------------------------------
LOOP: cpu time 162.0861: real time 162.1582
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.2778158E-02 (-0.9990494E-03)
number of electron 1526.0004736 magnetization
augmentation part 271.3930962 magnetization
Broyden mixing:
rms(total) = 0.50598E-01 rms(broyden)= 0.50576E-01
rms(prec ) = 0.58701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
2.2687 2.2687 1.7291 1.7291 1.5516 1.1741 1.1741 0.7911 0.7911 0.4792
0.4792 0.0765 0.4079 0.4079 0.1212 0.3506 0.1613 0.2833 0.2501 0.2455
0.2455 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681783.08187214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.23668919
PAW double counting = 179523.12219254 -177992.09069950
entropy T*S EENTRO = 0.04163158
eigenvalues EBANDS = -27026.02803517
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52343703 eV
energy without entropy = -1145.56506861 energy(sigma->0) = -1145.53731423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1837: real time 0.1837
SETDIJ: cpu time 0.0855: real time 0.0855
EDDAV: cpu time 157.2218: real time 157.2959
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.8336: real time 0.8430
MIXING: cpu time 0.0257: real time 0.0257
--------------------------------------------
LOOP: cpu time 158.3579: real time 158.4414
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.9164549E-04 (-0.5125314E-03)
number of electron 1526.0004736 magnetization
augmentation part 271.3670815 magnetization
Broyden mixing:
rms(total) = 0.24249E-01 rms(broyden)= 0.24238E-01
rms(prec ) = 0.33901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7855
2.3479 2.3479 2.0248 1.7217 1.7217 1.0906 1.0906 0.7926 0.7926 0.4536
0.4536 0.4630 0.4630 0.0765 0.1212 0.3769 0.1613 0.3164 0.2851 0.2518
0.2450 0.2450 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681788.98994567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.39449654
PAW double counting = 179675.60684148 -178144.07990895
entropy T*S EENTRO = 0.04308359
eigenvalues EBANDS = -27020.77475214
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52352868 eV
energy without entropy = -1145.56661227 energy(sigma->0) = -1145.53788988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2138: real time 0.2138
SETDIJ: cpu time 0.0882: real time 0.0881
EDDAV: cpu time 158.8314: real time 158.8922
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.9916: real time 1.0012
MIXING: cpu time 0.0273: real time 0.0273
--------------------------------------------
LOOP: cpu time 160.1592: real time 160.2294
eigenvalue-minimisations : 9472
total energy-change (2. order) :-0.4464858E-03 (-0.1128665E-03)
number of electron 1526.0004735 magnetization
augmentation part 271.3597799 magnetization
Broyden mixing:
rms(total) = 0.20681E-01 rms(broyden)= 0.20676E-01
rms(prec ) = 0.28395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7866
2.4469 2.4469 2.1450 1.7203 1.7203 1.0696 1.0696 0.8169 0.8169 0.5084
0.5084 0.4916 0.4916 0.0765 0.1212 0.3878 0.3567 0.1613 0.2897 0.2684
0.2513 0.2450 0.2450 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681793.96342675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.44374953
PAW double counting = 179713.45811990 -178181.76683724
entropy T*S EENTRO = 0.04357201
eigenvalues EBANDS = -27016.01580907
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52397516 eV
energy without entropy = -1145.56754717 energy(sigma->0) = -1145.53849917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1856: real time 0.1856
SETDIJ: cpu time 0.0889: real time 0.0889
EDDAV: cpu time 153.5390: real time 153.5962
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.7023: real time 0.7163
MIXING: cpu time 0.0335: real time 0.0335
--------------------------------------------
LOOP: cpu time 154.5576: real time 154.6286
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.5541619E-03 (-0.5770454E-04)
number of electron 1526.0004735 magnetization
augmentation part 271.3555534 magnetization
Broyden mixing:
rms(total) = 0.17351E-01 rms(broyden)= 0.17349E-01
rms(prec ) = 0.24797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
2.5572 2.5572 2.3258 1.7249 1.7249 1.1674 1.1674 0.9304 0.9304 0.6965
0.6965 0.4929 0.4929 0.0765 0.1212 0.4012 0.4012 0.1613 0.3387 0.2838
0.2227 0.2532 0.2456 0.2456 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681799.87675066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.47221410
PAW double counting = 179723.96802419 -178192.19275326
entropy T*S EENTRO = 0.04354984
eigenvalues EBANDS = -27010.21547001
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52452933 eV
energy without entropy = -1145.56807916 energy(sigma->0) = -1145.53904594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.4131: real time 0.4131
SETDIJ: cpu time 0.0709: real time 0.0709
EDDAV: cpu time 154.1256: real time 154.1881
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7834: real time 0.7969
MIXING: cpu time 0.0397: real time 0.0397
--------------------------------------------
LOOP: cpu time 155.4380: real time 155.5139
eigenvalue-minimisations : 9008
total energy-change (2. order) :-0.1008536E-02 (-0.8023958E-04)
number of electron 1526.0004736 magnetization
augmentation part 271.3499690 magnetization
Broyden mixing:
rms(total) = 0.15223E-01 rms(broyden)= 0.15219E-01
rms(prec ) = 0.22076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
2.9315 2.9315 1.7289 1.7289 1.9787 1.4749 1.4749 0.9675 0.9675 0.7269
0.7269 0.4888 0.4888 0.0765 0.1212 0.4234 0.4022 0.3694 0.1613 0.2933
0.2854 0.2493 0.2460 0.2460 0.2226 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681807.34118225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.50475458
PAW double counting = 179730.94819291 -178199.09461753
entropy T*S EENTRO = 0.04386328
eigenvalues EBANDS = -27002.86320532
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52553786 eV
energy without entropy = -1145.56940114 energy(sigma->0) = -1145.54015895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2047: real time 0.2047
SETDIJ: cpu time 0.3123: real time 0.3123
EDDAV: cpu time 150.7430: real time 150.8179
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7852: real time 0.7946
MIXING: cpu time 0.0425: real time 0.0425
--------------------------------------------
LOOP: cpu time 152.0940: real time 152.1782
eigenvalue-minimisations : 8968
total energy-change (2. order) :-0.7745755E-03 (-0.6658461E-04)
number of electron 1526.0004736 magnetization
augmentation part 271.3457877 magnetization
Broyden mixing:
rms(total) = 0.11566E-01 rms(broyden)= 0.11562E-01
rms(prec ) = 0.16446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
3.1515 3.1515 1.7247 1.7247 1.8449 1.8449 1.4841 0.9873 0.9873 0.7303
0.7303 0.0765 0.4823 0.4823 0.5060 0.1212 0.4050 0.4050 0.1613 0.3252
0.2869 0.2680 0.2527 0.2446 0.2446 0.2226 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681812.95375891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.52984186
PAW double counting = 179734.67260471 -178202.76026112
entropy T*S EENTRO = 0.04411404
eigenvalues EBANDS = -26997.33550949
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52631244 eV
energy without entropy = -1145.57042647 energy(sigma->0) = -1145.54101712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2149: real time 0.2149
SETDIJ: cpu time 0.0938: real time 0.0938
EDDAV: cpu time 143.6389: real time 143.7202
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7368: real time 0.7459
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 144.7279: real time 144.8182
eigenvalue-minimisations : 8376
total energy-change (2. order) :-0.4549094E-03 (-0.3431993E-04)
number of electron 1526.0004735 magnetization
augmentation part 271.3462571 magnetization
Broyden mixing:
rms(total) = 0.75125E-02 rms(broyden)= 0.75093E-02
rms(prec ) = 0.93866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
4.1244 3.0255 2.1103 2.1103 1.7213 1.7213 1.4536 1.0180 1.0180 0.7511
0.7511 0.6643 0.4875 0.4875 0.0765 0.1212 0.4200 0.4200 0.3639 0.1613
0.3203 0.2872 0.2621 0.2530 0.2445 0.2445 0.2227 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681815.73291610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.52732256
PAW double counting = 179724.42185131 -178192.52756964
entropy T*S EENTRO = 0.04421523
eigenvalues EBANDS = -26994.53632718
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52676735 eV
energy without entropy = -1145.57098258 energy(sigma->0) = -1145.54150576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.4257: real time 0.4256
SETDIJ: cpu time 0.1113: real time 0.1113
EDDAV: cpu time 139.2538: real time 139.3253
DOS: cpu time 0.0463: real time 0.0464
CHARGE: cpu time 0.8161: real time 0.8187
MIXING: cpu time 0.0362: real time 0.0362
--------------------------------------------
LOOP: cpu time 140.6901: real time 140.7640
eigenvalue-minimisations : 7992
total energy-change (2. order) :-0.7397373E-03 (-0.3681513E-04)
number of electron 1526.0004735 magnetization
augmentation part 271.3492679 magnetization
Broyden mixing:
rms(total) = 0.45060E-02 rms(broyden)= 0.44973E-02
rms(prec ) = 0.65730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
4.3341 3.1739 2.1324 2.1324 1.7213 1.7213 1.6472 1.0530 1.0530 0.7773
0.7773 0.6272 0.6272 0.4929 0.4929 0.0765 0.1212 0.4052 0.4052 0.1613
0.3470 0.3225 0.2837 0.2632 0.2508 0.2452 0.2452 0.2228 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681819.64825843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.51243282
PAW double counting = 179707.81238424 -178175.97975644
entropy T*S EENTRO = 0.04409589
eigenvalues EBANDS = -26990.54506164
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52750708 eV
energy without entropy = -1145.57160297 energy(sigma->0) = -1145.54220571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1973: real time 0.1973
SETDIJ: cpu time 0.3372: real time 0.3372
EDDAV: cpu time 126.8955: real time 126.9693
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 1.0344: real time 1.0432
MIXING: cpu time 0.0384: real time 0.0384
--------------------------------------------
LOOP: cpu time 128.5080: real time 128.5905
eigenvalue-minimisations : 7040
total energy-change (2. order) :-0.2058632E-03 (-0.7363247E-05)
number of electron 1526.0004735 magnetization
augmentation part 271.3501341 magnetization
Broyden mixing:
rms(total) = 0.38593E-02 rms(broyden)= 0.38588E-02
rms(prec ) = 0.50744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
4.6981 3.1453 2.1691 2.1691 1.7206 1.7206 1.7047 1.0833 1.0833 0.8272
0.8272 0.7067 0.7067 0.0765 0.4935 0.4935 0.1212 0.4115 0.4070 0.4070
0.1613 0.3516 0.3166 0.2840 0.2609 0.2513 0.2451 0.2451 0.2228 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681820.29719992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.50651625
PAW double counting = 179711.14027366 -178179.32752255
entropy T*S EENTRO = 0.04418828
eigenvalues EBANDS = -26989.87062514
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52771295 eV
energy without entropy = -1145.57190123 energy(sigma->0) = -1145.54244238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1920: real time 0.1919
SETDIJ: cpu time 0.0860: real time 0.0860
EDDAV: cpu time 111.2812: real time 111.3542
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.7199: real time 0.7329
MIXING: cpu time 0.0430: real time 0.0430
--------------------------------------------
LOOP: cpu time 112.3287: real time 112.4146
eigenvalue-minimisations : 5952
total energy-change (2. order) :-0.1389141E-03 (-0.2834695E-05)
number of electron 1526.0004735 magnetization
augmentation part 271.3508837 magnetization
Broyden mixing:
rms(total) = 0.35733E-02 rms(broyden)= 0.35729E-02
rms(prec ) = 0.44193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
5.3912 2.9057 2.2490 2.2490 1.7206 1.7206 1.6014 1.0789 1.0789 0.9912
0.7955 0.7955 0.6200 0.6200 0.4934 0.4934 0.0765 0.1212 0.4121 0.4121
0.3619 0.1613 0.3204 0.2841 0.2696 0.2450 0.2450 0.2514 0.2601 0.2228
0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681820.81007929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.50118151
PAW double counting = 179710.64081425 -178178.84625100
entropy T*S EENTRO = 0.04417442
eigenvalues EBANDS = -26989.33434821
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52785186 eV
energy without entropy = -1145.57202628 energy(sigma->0) = -1145.54257667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2220: real time 0.2220
SETDIJ: cpu time 0.0918: real time 0.0917
EDDAV: cpu time 109.6257: real time 109.7220
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.8435: real time 0.8535
MIXING: cpu time 0.0448: real time 0.0448
--------------------------------------------
LOOP: cpu time 110.8340: real time 110.9404
eigenvalue-minimisations : 5648
total energy-change (2. order) :-0.1156146E-03 (-0.1974878E-05)
number of electron 1526.0004735 magnetization
augmentation part 271.3518779 magnetization
Broyden mixing:
rms(total) = 0.28573E-02 rms(broyden)= 0.28569E-02
rms(prec ) = 0.38411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
5.7343 2.8467 2.3594 2.3594 1.7209 1.7209 1.3862 1.3862 1.0599 1.0599
0.8210 0.8210 0.7362 0.7362 0.4905 0.4905 0.0765 0.1212 0.4518 0.4002
0.4002 0.1613 0.3339 0.3257 0.2838 0.2662 0.2449 0.2449 0.2526 0.2526
0.2228 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681821.52499723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.49622241
PAW double counting = 179706.79381108 -178175.01716666
entropy T*S EENTRO = 0.04409657
eigenvalues EBANDS = -26988.59659012
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52796748 eV
energy without entropy = -1145.57206405 energy(sigma->0) = -1145.54266633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2038: real time 0.2038
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 103.2302: real time 103.3048
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6961: real time 0.7058
MIXING: cpu time 0.0459: real time 0.0459
--------------------------------------------
LOOP: cpu time 104.2632: real time 104.3475
eigenvalue-minimisations : 5400
total energy-change (2. order) :-0.7840304E-04 (-0.1173288E-05)
number of electron 1526.0004735 magnetization
augmentation part 271.3526886 magnetization
Broyden mixing:
rms(total) = 0.21793E-02 rms(broyden)= 0.21790E-02
rms(prec ) = 0.30773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
5.8639 2.8196 2.5728 2.5728 1.7216 1.7216 1.5727 1.5727 1.0575 1.0575
0.8712 0.8059 0.7620 0.7620 0.4907 0.4907 0.0765 0.4688 0.1212 0.3986
0.3986 0.1613 0.3469 0.3469 0.3127 0.2861 0.2228 0.2212 0.2627 0.2452
0.2452 0.2527 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681821.94557819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.49190094
PAW double counting = 179703.46743997 -178171.70508777
entropy T*S EENTRO = 0.04403885
eigenvalues EBANDS = -26988.15741614
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52804588 eV
energy without entropy = -1145.57208472 energy(sigma->0) = -1145.54272549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1760: real time 0.1759
SETDIJ: cpu time 0.0708: real time 0.0708
EDDAV: cpu time 93.2635: real time 93.3300
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6724: real time 0.6817
MIXING: cpu time 0.0419: real time 0.0419
--------------------------------------------
LOOP: cpu time 94.2299: real time 94.3056
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.3840128E-04 (-0.7066684E-06)
number of electron 1526.0004736 magnetization
augmentation part 271.3532995 magnetization
Broyden mixing:
rms(total) = 0.14266E-02 rms(broyden)= 0.14261E-02
rms(prec ) = 0.20029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
5.9232 2.9078 2.9078 2.5873 1.7217 1.7217 1.7117 1.7117 1.0709 1.0709
0.8757 0.8757 0.7545 0.7545 0.0765 0.4959 0.4959 0.5079 0.5079 0.1212
0.4111 0.4111 0.1613 0.3556 0.3193 0.2891 0.2787 0.2228 0.2212 0.2608
0.2508 0.2453 0.2453 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681822.11016515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.48830535
PAW double counting = 179701.00149818 -178169.25064891
entropy T*S EENTRO = 0.04401436
eigenvalues EBANDS = -26987.97774458
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52808428 eV
energy without entropy = -1145.57209864 energy(sigma->0) = -1145.54275573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.3271: real time 0.3270
SETDIJ: cpu time 0.0775: real time 0.0775
EDDAV: cpu time 95.8067: real time 95.8826
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 1.0603: real time 1.0699
MIXING: cpu time 0.0763: real time 0.0763
--------------------------------------------
LOOP: cpu time 97.3551: real time 97.4404
eigenvalue-minimisations : 4768
total energy-change (2. order) :-0.2226600E-04 (-0.4741703E-06)
number of electron 1526.0004736 magnetization
augmentation part 271.3537702 magnetization
Broyden mixing:
rms(total) = 0.87440E-03 rms(broyden)= 0.87385E-03
rms(prec ) = 0.11801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
6.5888 3.1738 3.1738 1.7212 1.7212 2.2633 1.9198 1.9198 1.0834 1.0834
1.0569 1.0569 0.7577 0.7577 0.6040 0.6040 0.4942 0.4942 0.0765 0.1212
0.4560 0.4076 0.4076 0.1613 0.3487 0.3218 0.2844 0.2742 0.2228 0.2212
0.2593 0.2518 0.2450 0.2450 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681822.19850184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.48517113
PAW double counting = 179698.80719159 -178167.06686711
entropy T*S EENTRO = 0.04397890
eigenvalues EBANDS = -26987.87573568
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52810655 eV
energy without entropy = -1145.57208545 energy(sigma->0) = -1145.54276618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1837: real time 0.1837
SETDIJ: cpu time 0.1019: real time 0.1019
EDDAV: cpu time 95.5404: real time 95.6187
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7024: real time 0.7121
MIXING: cpu time 0.0574: real time 0.0573
--------------------------------------------
LOOP: cpu time 96.5912: real time 96.6790
eigenvalue-minimisations : 5064
total energy-change (2. order) :-0.1693019E-04 (-0.4759776E-06)
number of electron 1526.0004736 magnetization
augmentation part 271.3540609 magnetization
Broyden mixing:
rms(total) = 0.74144E-03 rms(broyden)= 0.74123E-03
rms(prec ) = 0.10787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
6.8729 3.2652 3.2652 1.7215 1.7215 2.0862 2.0862 2.0036 1.1897 1.1897
1.0594 1.0594 0.7759 0.7759 0.6886 0.6886 0.0765 0.4928 0.4928 0.1212
0.4546 0.4546 0.4049 0.4049 0.1613 0.3529 0.3205 0.2850 0.2736 0.2228
0.2212 0.2598 0.2512 0.2451 0.2451 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681822.41178126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.48315740
PAW double counting = 179697.37276552 -178165.64026073
entropy T*S EENTRO = 0.04395438
eigenvalues EBANDS = -26987.65261526
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52812348 eV
energy without entropy = -1145.57207786 energy(sigma->0) = -1145.54277494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.4931: real time 0.4931
SETDIJ: cpu time 0.0733: real time 0.0733
EDDAV: cpu time 79.9362: real time 80.0125
DOS: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 80.5104: real time 80.5866
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.2552988E-05 (-0.2084269E-06)
number of electron 1526.0004736 magnetization
augmentation part 271.3540609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 487425.80464593
-Hartree energ DENC = -681822.45505547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.48469957
PAW double counting = 179698.93646905 -178167.19929775
entropy T*S EENTRO = 0.04394537
eigenvalues EBANDS = -26987.61554327
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.52812603 eV
energy without entropy = -1145.57207140 energy(sigma->0) = -1145.54277449
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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101 -74.6541 102 -74.6444 103 -74.5586 104 -74.5082 105 -74.6079
106 -74.6022 107 -74.5934 108 -74.5716 109 -99.4415
E-fermi : 7.1578 XC(G=0): -9.7516 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-5.214 11.089 0.000 0.008 -0.000 -0.000 0.006 0.000
11.089 3.282 -0.000 -0.000 0.000 0.000 -0.016 -0.000
0.000 -0.000 -17.771 -0.000 -0.000 8.542 0.000 0.000
0.008 -0.000 -0.000 -17.801 0.000 0.000 8.572 -0.000
-0.000 0.000 -0.000 0.000 -17.771 0.000 -0.000 8.542
-0.000 0.000 8.542 0.000 0.000 5.963 -0.000 -0.000
0.006 -0.016 0.000 8.572 -0.000 -0.000 5.950 0.000
0.000 -0.000 0.000 -0.000 8.542 -0.000 0.000 5.963
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CHARGE: cpu time 0.6796: real time 0.6906
FORLOC: cpu time 0.3460: real time 0.3459
FORNL : cpu time 13.9934: real time 13.9901
STRESS: cpu time 45.6243: real time 45.6204
FORCOR: cpu time 0.6986: real time 0.6984
FORHAR: cpu time 0.3072: real time 0.3071
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 8581.08345 8581.08345 8581.08345
Ewald 604315.42751604312.62773************ -5.95844 71.70153 -68.41359
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0.202E-01 -.168E-01 0.189E+04 -.399E-01 0.373E-01 -.189E+04 0.221E-02 -.236E-02 0.132E+00 0.462E-04 -.905E-04 0.221E-01
-.265E+00 -.254E+01 -.181E+04 0.272E+00 0.247E+01 0.181E+04 -.800E-02 0.131E-01 -.678E-01 0.911E-03 0.581E-03 0.672E-02
0.230E+02 -.234E+02 -.539E+04 -.229E+02 0.232E+02 0.539E+04 -.472E+00 0.476E+00 -.392E+00 -.712E-03 0.298E-03 0.150E-01
-.644E-01 0.131E+00 0.561E+04 0.663E-01 -.138E+00 -.561E+04 -.289E-02 0.308E-02 0.121E+01 -.106E-02 -.553E-03 -.107E-01
-.735E-01 0.743E-01 0.436E+04 0.687E-01 -.693E-01 -.436E+04 -.154E-03 0.114E-03 -.449E+00 -.743E-05 0.826E-04 0.790E-03
-.113E+02 -.297E+02 -.425E+04 0.111E+02 0.295E+02 0.425E+04 0.376E+00 0.467E+00 0.827E+00 0.151E-02 0.104E-03 0.148E-01
0.806E+01 -.802E+01 -.302E+04 -.801E+01 0.797E+01 0.302E+04 -.874E-01 0.864E-01 -.354E+00 0.510E-03 -.504E-03 0.113E-01
-.944E-02 0.300E-02 0.313E+04 0.100E-01 0.189E-02 -.313E+04 -.935E-02 -.125E-01 0.987E-01 -.148E-03 -.132E-03 0.167E-01
-.670E+00 -.189E+00 0.663E+04 0.659E+00 0.185E+00 -.662E+04 0.396E-02 0.496E-02 -.820E+01 0.571E-03 -.204E-02 -.106E-01
-.369E+02 -.171E+03 -.661E+04 0.363E+02 0.171E+03 0.660E+04 0.431E+00 0.114E+01 0.775E+01 0.260E-02 -.261E-02 0.246E-03
0.309E+00 -.158E+00 -.574E+03 -.320E+00 0.189E+00 0.574E+03 -.126E-01 -.233E-01 -.413E-01 0.502E-03 0.285E-03 0.885E-02
0.101E-01 0.136E+00 0.660E+03 -.104E-01 -.111E+00 -.660E+03 -.200E-02 -.107E-01 0.862E-01 0.183E-03 -.102E-03 0.175E-01
0.115E-01 -.352E-01 0.189E+04 -.299E-01 0.201E-01 -.189E+04 0.959E-02 0.106E-01 0.110E+00 -.198E-04 0.529E-04 0.222E-01
0.240E+00 0.895E+00 -.181E+04 -.269E+00 -.854E+00 0.181E+04 0.324E-01 0.435E-01 -.849E-01 0.558E-03 -.107E-03 0.696E-02
0.125E+03 0.589E+02 -.545E+04 -.125E+03 -.587E+02 0.545E+04 -.722E+00 -.514E+00 -.118E+01 0.290E-02 -.330E-02 0.114E-01
-.610E-01 -.217E+00 0.561E+04 0.643E-01 0.201E+00 -.561E+04 0.216E-02 0.545E-02 0.120E+01 0.176E-02 -.188E-03 -.992E-02
-.779E-01 -.154E-01 0.436E+04 0.727E-01 0.244E-01 -.436E+04 -.609E-02 -.203E-02 -.463E+00 0.563E-04 -.356E-03 0.170E-02
0.347E+01 -.632E+01 -.424E+04 -.354E+01 0.644E+01 0.424E+04 0.207E-01 -.112E+00 0.529E+00 0.110E-02 -.446E-03 0.125E-01
0.371E+01 -.462E+00 -.305E+04 -.393E+01 0.484E+00 0.305E+04 0.488E-01 -.777E-01 0.150E-01 0.999E-03 0.606E-03 0.106E-01
-.831E-02 -.185E-01 0.313E+04 0.862E-02 0.120E-01 -.313E+04 -.541E-02 0.208E-01 0.968E-01 0.593E-04 0.540E-04 0.167E-01
0.216E+02 -.227E+02 -.550E+04 -.217E+02 0.228E+02 0.551E+04 -.130E+00 0.126E+00 -.623E+01 -.140E-02 -.290E-02 -.107E-01
-----------------------------------------------------------------------------------------------
-.374E+00 0.413E+00 0.958E+01 -.217E-11 0.100E-11 0.000E+00 0.344E+00 -.383E+00 -.999E+01 -.116E-02 -.806E-03 0.808E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78216 0.78394 5.78173 -0.004009 0.004049 1.000205
2.50876 2.44894 22.97890 -0.208576 0.212321 0.152312
0.78216 0.78394 15.17848 0.000669 -0.000524 0.046425
2.34827 2.35005 13.61238 -0.014064 0.001928 -0.099911
0.78216 0.78394 12.04627 0.003696 -0.003229 0.139025
2.34827 2.35005 16.74459 -0.084715 -0.004031 -0.184018
0.81180 0.75304 21.57397 -0.737524 0.758018 -0.347892
2.34827 2.35005 7.34792 0.010834 -0.007665 -1.373306
0.78216 0.78394 8.91405 -0.019265 0.019665 0.009583
2.34827 2.35005 19.87681 -0.004978 0.046947 0.376544
0.78216 0.78394 18.31070 -0.010390 0.009712 0.538936
2.34827 2.35005 10.48016 -0.014664 0.004620 -0.123146
0.78216 3.91616 5.78173 -0.001911 -0.000679 0.991121
2.21028 5.41158 22.95969 0.287671 -0.019324 0.415114
0.78216 3.91616 15.17848 0.006337 -0.006896 0.107552
2.34827 5.48227 13.61238 0.015251 -0.000109 -0.129181
0.78216 3.91616 12.04627 0.017588 -0.004166 0.122212
2.34827 5.48227 16.74459 0.015400 0.025465 -0.228488
0.79222 3.90519 21.49708 -0.258141 -0.016284 0.267711
2.34827 5.48227 7.34792 -0.004177 0.001407 -1.392387
0.78216 3.91616 8.91405 -0.007205 0.004642 0.008819
2.34827 5.48227 19.87681 -0.012278 0.089767 0.326081
0.78216 3.91616 18.31070 0.030946 0.010401 0.334881
2.34827 5.48227 10.48016 -0.013129 -0.009788 -0.117847
0.78216 7.04838 5.78173 0.010331 0.001911 1.003476
2.32488 8.63542 22.93233 0.390757 -0.382129 0.858551
0.78216 7.04838 15.17848 0.017224 -0.001883 0.126577
2.34827 8.61449 13.61238 -0.009533 0.008465 -0.058809
0.78216 7.04838 12.04627 -0.002539 -0.002698 0.126745
2.34827 8.61449 16.74459 0.019520 -0.019482 -0.155439
0.75068 7.12325 21.57373 0.414606 -0.799877 -0.759588
2.34827 8.61449 7.34792 0.005402 -0.005475 -1.424390
0.78216 7.04838 8.91405 0.013775 -0.005399 0.018298
2.34827 8.61449 19.87681 -0.113319 0.122155 -0.128289
0.78216 7.04838 18.31070 0.084351 0.011767 0.517420
2.34827 8.61449 10.48016 -0.010968 0.010662 -0.124777
3.91438 0.78394 5.78173 -0.001984 -0.010341 1.003440
5.33478 2.28650 23.07065 0.248918 -0.024138 -0.235565
3.91438 0.78394 15.17848 0.003102 -0.017457 0.127345
5.48049 2.35005 13.61238 0.000775 0.000100 -0.112384
3.91438 0.78394 12.04627 0.002800 0.003207 0.126895
5.48049 2.35005 16.74459 0.055465 -0.001343 -0.142660
3.84022 0.81826 21.57636 0.770625 -0.446258 -0.788369
5.48049 2.35005 7.34792 0.004038 0.001460 -1.355792
3.91438 0.78394 8.91405 0.005956 -0.013430 0.018426
5.48049 2.35005 19.87681 -0.235528 -0.203915 0.413100
3.91438 0.78394 18.31070 -0.011379 -0.085201 0.524203
5.48049 2.35005 10.48016 0.007477 0.008372 -0.107770
3.91438 3.91616 5.78173 0.001766 0.005492 0.997121
5.95193 5.01021 23.26497 -0.518327 0.521357 -1.255380
3.91438 3.91616 15.17848 -0.007586 0.023112 0.134497
5.48049 5.48227 13.61238 0.008493 -0.009004 -0.122800
3.91438 3.91616 12.04627 0.004787 0.009154 0.100211
5.48049 5.48227 16.74459 -0.005597 0.005176 -0.124786
3.94214 3.93281 21.55884 0.220615 0.256427 -0.137950
5.48049 5.48227 7.34792 -0.006482 0.006292 -1.360943
3.91438 3.91616 8.91405 -0.006063 0.011270 0.010465
5.48049 5.48227 19.87681 -0.028598 0.032485 0.493879
3.91438 3.91616 18.31070 0.056139 0.163632 0.443401
5.48049 5.48227 10.48016 0.004311 -0.004656 -0.074789
3.91438 7.04838 5.78173 -0.008339 0.008248 0.952188
5.55022 8.75111 22.95679 0.005271 -0.298213 0.443559
3.91438 7.04838 15.17848 -0.001575 0.002485 0.168654
5.48049 8.61449 13.61238 -0.000460 -0.015564 -0.128974
3.91438 7.04838 12.04627 0.020357 -0.020126 0.146855
5.48049 8.61449 16.74459 -0.025803 -0.014638 -0.230263
3.87323 7.08845 21.44081 0.381388 -0.360703 1.165174
5.48049 8.61449 7.34792 -0.001477 0.003948 -1.393216
3.91438 7.04838 8.91405 0.001650 -0.001552 -0.039170
5.48049 8.61449 19.87681 -0.093082 0.010937 0.322779
3.91438 7.04838 18.31070 0.043418 -0.042636 0.476817
5.48049 8.61449 10.48016 0.009506 0.012922 -0.118827
7.04660 0.78394 5.78173 0.001118 0.002381 0.991924
8.59763 2.36568 22.94373 -0.199116 0.204076 -0.443255
7.04660 0.78394 15.17848 0.007461 -0.005693 0.108189
8.61271 2.35005 13.61238 0.022176 -0.022694 -0.068264
7.04660 0.78394 12.04627 0.004865 -0.017113 0.122416
8.61271 2.35005 16.74459 0.031380 -0.032722 -0.138380
7.05733 0.77180 21.49880 0.020738 0.285732 0.242840
8.61271 2.35005 7.34792 0.000015 -0.000537 -1.420608
7.04660 0.78394 8.91405 -0.004124 0.007786 0.009425
8.61271 2.35005 19.87681 0.521614 -0.526843 -0.239281
7.04660 0.78394 18.31070 -0.011220 -0.030937 0.340395
8.61271 2.35005 10.48016 -0.000980 0.000494 -0.124141
7.04660 3.91616 5.78173 0.016621 -0.016300 0.944800
8.67498 5.62766 23.07346 0.036055 -0.248135 -0.256400
7.04660 3.91616 15.17848 -0.014740 0.014757 0.129127
8.61271 5.48227 13.61238 0.000013 -0.000787 -0.112608
7.04660 3.91616 12.04627 -0.017232 0.017767 0.100201
8.61271 5.48227 16.74459 0.000296 -0.056617 -0.141883
7.12652 3.83560 21.37312 -0.323238 0.327836 1.384779
8.61271 5.48227 7.34792 -0.001739 -0.004725 -1.355732
7.04660 3.91616 8.91405 -0.004640 0.004943 -0.028070
8.61271 5.48227 19.87681 0.201800 0.235039 0.413132
7.04660 3.91616 18.31070 -0.039434 0.040767 -0.003271
8.61271 5.48227 10.48016 -0.008608 -0.007960 -0.107497
7.04660 7.04838 5.78173 -0.005486 -0.001496 0.997193
8.51427 8.45276 22.97621 -0.194695 0.217047 0.184417
7.04660 7.04838 15.17848 -0.023110 0.007745 0.134454
8.61271 8.61449 13.61238 -0.001892 0.013803 -0.099681
7.04660 7.04838 12.04627 -0.008527 -0.004718 0.100281
8.61271 8.61449 16.74459 0.004445 0.084390 -0.184640
7.03238 7.02127 21.56020 -0.285207 -0.247007 -0.166976
8.61271 8.61449 7.34792 0.007584 -0.011376 -1.374412
7.04660 7.04838 8.91405 -0.010861 0.006393 0.010643
8.61271 8.61449 19.87681 -0.044349 0.006252 0.365919
7.04660 7.04838 18.31070 -0.163921 -0.056215 0.446352
8.61271 8.61449 10.48016 -0.004750 0.014120 -0.123415
4.20498 6.75328 24.97067 -0.225862 0.229386 -1.817463
-----------------------------------------------------------------------------------
total drift: -0.031395 0.028944 0.394947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1145.5281260296 eV
energy without entropy= -1145.5720713989 energy(sigma->0) = -1145.54277449
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2774: real time 0.2773
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 6270.5879: real time 6273.9589
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 2.142 5.872 3.405 11.419
2 2.164 5.894 3.463 11.521
3 2.174 5.997 3.356 11.526
4 2.174 5.996 3.357 11.528
5 2.174 5.997 3.353 11.524
6 2.174 5.997 3.353 11.524
7 2.171 5.981 3.355 11.506
8 2.173 5.987 3.348 11.509
9 2.172 5.992 3.361 11.525
10 2.167 5.987 3.345 11.499
11 2.173 5.992 3.360 11.525
12 2.173 5.995 3.363 11.531
13 2.142 5.872 3.406 11.420
14 2.152 5.900 3.415 11.467
15 2.174 5.996 3.357 11.527
16 2.174 5.996 3.358 11.528
17 2.174 5.997 3.352 11.523
18 2.174 5.997 3.353 11.524
19 2.178 5.985 3.370 11.533
20 2.173 5.987 3.348 11.508
21 2.172 5.992 3.361 11.525
22 2.166 5.985 3.341 11.492
23 2.173 5.995 3.360 11.527
24 2.173 5.995 3.364 11.532
25 2.143 5.872 3.405 11.419
26 2.157 5.897 3.467 11.520
27 2.174 5.996 3.357 11.527
28 2.174 5.996 3.358 11.528
29 2.174 5.998 3.351 11.522
30 2.174 5.997 3.354 11.526
31 2.183 5.991 3.403 11.578
32 2.173 5.987 3.349 11.509
33 2.172 5.992 3.360 11.524
34 2.169 5.989 3.357 11.515
35 2.173 5.993 3.359 11.525
36 2.173 5.995 3.363 11.531
37 2.143 5.872 3.405 11.419
38 2.156 5.896 3.411 11.464
39 2.174 5.996 3.357 11.527
40 2.174 5.996 3.357 11.527
41 2.174 5.998 3.351 11.522
42 2.174 5.997 3.352 11.524
43 2.183 5.991 3.403 11.578
44 2.173 5.987 3.348 11.508
45 2.172 5.992 3.360 11.524
46 2.168 5.985 3.353 11.506
47 2.173 5.993 3.359 11.525
48 2.173 5.995 3.364 11.532
49 2.143 5.872 3.405 11.420
50 2.138 5.877 3.390 11.405
51 2.174 5.996 3.357 11.527
52 2.174 5.996 3.357 11.527
53 2.174 5.998 3.349 11.522
54 2.174 5.996 3.354 11.524
55 2.173 5.982 3.355 11.509
56 2.173 5.987 3.348 11.508
57 2.172 5.992 3.361 11.525
58 2.166 5.978 3.352 11.496
59 2.173 5.994 3.359 11.525
60 2.173 5.995 3.364 11.532
61 2.142 5.871 3.406 11.420
62 2.152 5.900 3.417 11.469
63 2.174 5.996 3.359 11.528
64 2.174 5.996 3.358 11.528
65 2.174 5.997 3.352 11.523
66 2.174 5.997 3.353 11.524
67 2.159 5.969 3.326 11.454
68 2.173 5.987 3.348 11.508
69 2.172 5.992 3.361 11.525
70 2.166 5.985 3.340 11.492
71 2.173 5.995 3.358 11.526
72 2.173 5.995 3.364 11.532
73 2.142 5.872 3.406 11.420
74 2.149 5.874 3.442 11.466
75 2.174 5.996 3.357 11.527
76 2.174 5.996 3.357 11.527
77 2.174 5.997 3.352 11.523
78 2.174 5.997 3.354 11.525
79 2.178 5.985 3.371 11.534
80 2.173 5.987 3.349 11.509
81 2.172 5.992 3.361 11.525
82 2.170 5.989 3.370 11.529
83 2.173 5.995 3.360 11.527
84 2.173 5.995 3.363 11.531
85 2.142 5.871 3.406 11.419
86 2.156 5.896 3.410 11.462
87 2.174 5.995 3.360 11.529
88 2.174 5.996 3.357 11.527
89 2.174 5.997 3.352 11.523
90 2.174 5.997 3.352 11.524
91 2.180 5.996 3.388 11.563
92 2.173 5.987 3.348 11.508
93 2.172 5.992 3.361 11.525
94 2.168 5.985 3.353 11.506
95 2.173 5.997 3.360 11.530
96 2.173 5.995 3.364 11.532
97 2.143 5.872 3.405 11.420
98 2.164 5.895 3.465 11.524
99 2.174 5.996 3.357 11.527
100 2.174 5.996 3.357 11.528
101 2.174 5.998 3.349 11.522
102 2.174 5.997 3.353 11.524
103 2.173 5.982 3.356 11.511
104 2.173 5.987 3.348 11.509
105 2.172 5.992 3.361 11.525
106 2.167 5.987 3.346 11.499
107 2.173 5.994 3.359 11.525
108 2.173 5.995 3.363 11.531
109 1.115 0.793 9.868 11.776
--------------------------------------------------
tot 235.35 645.99 373.54 1254.89
total amount of memory used by VASP MPI-rank0 436008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22855. 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): 6417.185
User time (sec): 5553.929
System time (sec): 863.256
Elapsed time (sec): 6442.348
Maximum memory used (kb): 903676.
Average memory used (kb): 0.
Minor page faults: 747057
Major page faults: 0
Voluntary context switches: 79917