vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 22:04:31
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.271 0.256 0.799- 55 2.52 43 2.53 19 2.72 38 2.76 7 2.77 14 3.01 26 3.09
3 0.083 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.250 0.250 0.473- 41 2.71 53 2.71 5 2.71 17 2.71 51 2.71 39 2.71 15 2.71 3 2.71
5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 84 2.71 36 2.71 12 2.71
6 0.250 0.250 0.582- 39 2.71 51 2.71 3 2.71 15 2.71 47 2.71 59 2.71 11 2.71 23 2.71
7 0.085 0.081 0.751- 26 2.39 74 2.69 98 2.77 2 2.77 34 2.81 106 2.83 10 2.83 82 2.85
31 3.05 43 3.05
8 0.250 0.250 0.255- 45 2.71 57 2.71 9 2.71 21 2.71 49 2.71 37 2.71 13 2.71 1 2.71
9 0.083 0.084 0.310- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.250 0.250 0.690- 47 2.71 59 2.71 11 2.71 23 2.71 19 2.79 55 2.81 43 2.81 7 2.83
11 0.083 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71
12 0.250 0.250 0.364- 45 2.71 57 2.71 9 2.71 21 2.71 53 2.71 41 2.71 17 2.71 5 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.236 0.575 0.798- 19 2.45 67 2.56 31 2.59 55 2.67 86 2.96 2 3.01 22 3.12
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.250 0.584 0.473- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71
18 0.250 0.584 0.582- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.088 0.421 0.749- 14 2.45 74 2.65 2 2.72 22 2.75 10 2.79 86 2.80 94 2.80 82 2.84
55 3.10
20 0.250 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71
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 0.584 0.690- 59 2.71 23 2.71 71 2.71 35 2.71 19 2.75 55 2.78 31 2.83 67 3.08
14 3.12
23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.250 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71
25 0.083 0.750 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.237 0.929 0.796- 7 2.39 31 2.49 43 2.50 67 2.68 34 3.03 98 3.09 2 3.09
27 0.083 0.750 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71
29 0.083 0.750 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.250 0.917 0.582- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71
31 0.088 0.757 0.751- 26 2.49 98 2.53 14 2.59 86 2.63 34 2.76 106 2.81 22 2.83 94 2.88
7 3.05
32 0.250 0.917 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71
33 0.083 0.750 0.310- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 47 2.71 11 2.71 71 2.71 35 2.71 31 2.76 43 2.76 7 2.81 26 3.03
35 0.083 0.750 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.250 0.917 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.564 0.244 0.804- 43 2.62 50 2.66 55 2.67 2 2.76 79 2.80 91 2.88 62 2.96
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.583 0.250 0.473- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71 12 2.71
42 0.583 0.250 0.582- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.410 0.079 0.751- 26 2.50 2 2.53 62 2.59 38 2.62 34 2.76 10 2.81 70 2.84 46 2.88
7 3.05
44 0.583 0.250 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.310- 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- 47 2.71 59 2.71 83 2.71 95 2.71 91 2.77 55 2.79 79 2.80 43 2.88
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.583 0.250 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.656 0.511 0.813- 91 2.21 38 2.66 86 2.66 55 3.02 103 3.02
51 0.416 0.417 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 48 2.71 24 2.71 12 2.71
54 0.583 0.584 0.582- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 71 2.71 95 2.71 107 2.71
55 0.418 0.419 0.749- 2 2.52 14 2.67 38 2.67 58 2.76 22 2.78 46 2.79 10 2.81 50 3.02
67 3.04 91 3.06 19 3.10
56 0.583 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.417 0.310- 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 0.584 0.690- 91 2.70 59 2.71 71 2.71 95 2.71 107 2.71 55 2.76 103 2.76 67 2.97
59 0.416 0.417 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.583 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71
61 0.416 0.750 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.592 0.931 0.798- 79 2.45 67 2.56 43 2.59 103 2.67 38 2.96 98 3.02 70 3.11
63 0.416 0.750 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.750 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.582- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71
67 0.428 0.739 0.765- 14 2.56 62 2.56 26 2.68 58 2.97 55 3.04 103 3.04 22 3.08 70 3.08
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.750 0.310- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 47 2.71 71 2.71 83 2.71 107 2.71 79 2.75 103 2.78 43 2.84 67 3.08
62 3.11
71 0.416 0.750 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.750 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.908 0.259 0.797- 91 2.59 19 2.65 79 2.65 7 2.69 82 3.06
75 0.750 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.250 0.473- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71
78 0.916 0.250 0.582- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.746 0.079 0.749- 62 2.45 74 2.65 98 2.72 70 2.75 106 2.79 38 2.80 46 2.80 82 2.84
103 3.10
80 0.916 0.250 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.310- 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.250 0.690- 11 2.71 23 2.71 83 2.71 95 2.71 91 2.83 19 2.84 79 2.84 7 2.85
74 3.06
83 0.750 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.250 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.922 0.602 0.804- 31 2.63 50 2.66 103 2.67 98 2.76 19 2.80 91 2.88 14 2.96
87 0.750 0.417 0.527- 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.473- 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- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71
90 0.916 0.584 0.582- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71
91 0.744 0.423 0.748- 50 2.21 74 2.59 58 2.70 94 2.77 46 2.77 82 2.83 86 2.88 38 2.88
103 3.06 55 3.06
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.750 0.417 0.310- 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 23 2.71 35 2.71 95 2.71 107 2.71 91 2.77 103 2.79 19 2.80 31 2.88
95 0.750 0.417 0.636- 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.750 0.750 0.201- 92 2.71 104 2.71 56 2.71 68 2.71
98 0.910 0.895 0.799- 103 2.52 31 2.53 79 2.72 86 2.76 7 2.77 62 3.02 26 3.09
99 0.750 0.750 0.527- 90 2.71 102 2.71 54 2.71 66 2.71 100 2.71 88 2.71 64 2.71 52 2.71
100 0.916 0.917 0.473- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.750 0.750 0.418- 88 2.71 100 2.71 52 2.71 64 2.71 96 2.71 108 2.71 60 2.71 72 2.71
102 0.916 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 0.747 0.748 0.749- 98 2.52 62 2.67 86 2.67 58 2.76 70 2.78 94 2.79 106 2.81 50 3.02
67 3.04 91 3.06 79 3.10
104 0.916 0.917 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.750 0.750 0.310- 96 2.71 108 2.71 60 2.71 72 2.71 104 2.71 92 2.71 68 2.71 56 2.71
106 0.916 0.917 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 79 2.79 103 2.81 31 2.81 7 2.83
107 0.750 0.750 0.636- 94 2.71 106 2.71 58 2.71 70 2.71 102 2.71 90 2.71 66 2.71 54 2.71
108 0.916 0.917 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.487 0.679 0.911-
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)
0.083141940 0.083522160 0.200758680
0.271370780 0.256389520 0.799258060
0.083141940 0.083522160 0.527110930
0.249808610 0.250188830 0.472719510
0.083141940 0.083522160 0.418328100
0.249808610 0.250188830 0.581502340
0.085414950 0.081139370 0.751452370
0.249808610 0.250188830 0.255153220
0.083141940 0.083522160 0.309545270
0.249808610 0.250188830 0.690285170
0.083141940 0.083522160 0.635893760
0.249808610 0.250188830 0.363936680
0.083141940 0.416855500 0.200758680
0.235835730 0.575107870 0.798404250
0.083141940 0.416855500 0.527110930
0.249808610 0.583522160 0.472719510
0.083141940 0.416855500 0.418328100
0.249808610 0.583522160 0.581502340
0.087989340 0.421015000 0.749379730
0.249808610 0.583522160 0.255153220
0.083141940 0.416855500 0.309545270
0.249808610 0.583522160 0.690285170
0.083141940 0.416855500 0.635893760
0.249808610 0.583522160 0.363936680
0.083141940 0.750188830 0.200758680
0.237421400 0.929073770 0.795512140
0.083141940 0.750188830 0.527110930
0.249808610 0.916855500 0.472719510
0.083141940 0.750188830 0.418328100
0.249808610 0.916855500 0.581502340
0.088057890 0.757047630 0.751051270
0.249808610 0.916855500 0.255153220
0.083141940 0.750188830 0.309545270
0.249808610 0.916855500 0.690285170
0.083141940 0.750188830 0.635893760
0.249808610 0.916855500 0.363936680
0.416475280 0.083522160 0.200758680
0.564469490 0.244388020 0.804278530
0.416475280 0.083522160 0.527110930
0.583141940 0.250188830 0.472719510
0.416475280 0.083522160 0.418328100
0.583141940 0.250188830 0.581502340
0.409548910 0.078774900 0.751098490
0.583141940 0.250188830 0.255153220
0.416475280 0.083522160 0.309545270
0.583141940 0.250188830 0.690285170
0.416475280 0.083522160 0.635893760
0.583141940 0.250188830 0.363936680
0.416475280 0.416855500 0.200758680
0.655911960 0.510620360 0.812916240
0.416475280 0.416855500 0.527110930
0.583141940 0.583522160 0.472719510
0.416475280 0.416855500 0.418328100
0.583141940 0.583522160 0.581502340
0.418416010 0.419408700 0.748921910
0.583141940 0.583522160 0.255153220
0.416475280 0.416855500 0.309545270
0.583141940 0.583522160 0.690285170
0.416475280 0.416855500 0.635893760
0.583141940 0.583522160 0.363936680
0.416475280 0.750188830 0.200758680
0.591572140 0.930976820 0.798238040
0.416475280 0.750188830 0.527110930
0.583141940 0.916855500 0.472719510
0.416475280 0.750188830 0.418328100
0.583141940 0.916855500 0.581502340
0.427640200 0.738849070 0.764643460
0.583141940 0.916855500 0.255153220
0.416475280 0.750188830 0.309545270
0.583141940 0.916855500 0.690285170
0.416475280 0.750188830 0.635893760
0.583141940 0.916855500 0.363936680
0.749808610 0.083522160 0.200758680
0.908169110 0.258600960 0.796564970
0.749808610 0.083522160 0.527110930
0.916475280 0.250188830 0.472719510
0.749808610 0.083522160 0.418328100
0.916475280 0.250188830 0.581502340
0.745716390 0.078584160 0.749437250
0.916475280 0.250188830 0.255153220
0.749808610 0.083522160 0.309545270
0.916475280 0.250188830 0.690285170
0.749808610 0.083522160 0.635893760
0.916475280 0.250188830 0.363936680
0.749808610 0.416855500 0.200758680
0.922175810 0.602026420 0.804302230
0.749808610 0.416855500 0.527110930
0.916475280 0.583522160 0.472719510
0.749808610 0.416855500 0.418328100
0.916475280 0.583522160 0.581502340
0.744162380 0.422595540 0.747757730
0.916475280 0.583522160 0.255153220
0.749808610 0.416855500 0.309545270
0.916475280 0.583522160 0.690285170
0.749808610 0.416855500 0.635893760
0.916475280 0.583522160 0.363936680
0.749808610 0.750188830 0.200758680
0.910427170 0.895134090 0.799185370
0.749808610 0.750188830 0.527110930
0.916475280 0.916855500 0.472719510
0.749808610 0.750188830 0.418328100
0.916475280 0.916855500 0.581502340
0.747467560 0.748209440 0.748973910
0.916475280 0.916855500 0.255153220
0.749808610 0.750188830 0.309545270
0.916475280 0.916855500 0.690285170
0.749808610 0.750188830 0.635893760
0.916475280 0.916855500 0.363936680
0.486657630 0.679131370 0.910794540
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)
0.08314194 0.08352216 0.20075868
0.27137078 0.25638952 0.79925806
0.08314194 0.08352216 0.52711093
0.24980861 0.25018883 0.47271951
0.08314194 0.08352216 0.41832810
0.24980861 0.25018883 0.58150234
0.08541495 0.08113937 0.75145237
0.24980861 0.25018883 0.25515322
0.08314194 0.08352216 0.30954527
0.24980861 0.25018883 0.69028517
0.08314194 0.08352216 0.63589376
0.24980861 0.25018883 0.36393668
0.08314194 0.41685550 0.20075868
0.23583573 0.57510787 0.79840425
0.08314194 0.41685550 0.52711093
0.24980861 0.58352216 0.47271951
0.08314194 0.41685550 0.41832810
0.24980861 0.58352216 0.58150234
0.08798934 0.42101500 0.74937973
0.24980861 0.58352216 0.25515322
0.08314194 0.41685550 0.30954527
0.24980861 0.58352216 0.69028517
0.08314194 0.41685550 0.63589376
0.24980861 0.58352216 0.36393668
0.08314194 0.75018883 0.20075868
0.23742140 0.92907377 0.79551214
0.08314194 0.75018883 0.52711093
0.24980861 0.91685550 0.47271951
0.08314194 0.75018883 0.41832810
0.24980861 0.91685550 0.58150234
0.08805789 0.75704763 0.75105127
0.24980861 0.91685550 0.25515322
0.08314194 0.75018883 0.30954527
0.24980861 0.91685550 0.69028517
0.08314194 0.75018883 0.63589376
0.24980861 0.91685550 0.36393668
0.41647528 0.08352216 0.20075868
0.56446949 0.24438802 0.80427853
0.41647528 0.08352216 0.52711093
0.58314194 0.25018883 0.47271951
0.41647528 0.08352216 0.41832810
0.58314194 0.25018883 0.58150234
0.40954891 0.07877490 0.75109849
0.58314194 0.25018883 0.25515322
0.41647528 0.08352216 0.30954527
0.58314194 0.25018883 0.69028517
0.41647528 0.08352216 0.63589376
0.58314194 0.25018883 0.36393668
0.41647528 0.41685550 0.20075868
0.65591196 0.51062036 0.81291624
0.41647528 0.41685550 0.52711093
0.58314194 0.58352216 0.47271951
0.41647528 0.41685550 0.41832810
0.58314194 0.58352216 0.58150234
0.41841601 0.41940870 0.74892191
0.58314194 0.58352216 0.25515322
0.41647528 0.41685550 0.30954527
0.58314194 0.58352216 0.69028517
0.41647528 0.41685550 0.63589376
0.58314194 0.58352216 0.36393668
0.41647528 0.75018883 0.20075868
0.59157214 0.93097682 0.79823804
0.41647528 0.75018883 0.52711093
0.58314194 0.91685550 0.47271951
0.41647528 0.75018883 0.41832810
0.58314194 0.91685550 0.58150234
0.42764020 0.73884907 0.76464346
0.58314194 0.91685550 0.25515322
0.41647528 0.75018883 0.30954527
0.58314194 0.91685550 0.69028517
0.41647528 0.75018883 0.63589376
0.58314194 0.91685550 0.36393668
0.74980861 0.08352216 0.20075868
0.90816911 0.25860096 0.79656497
0.74980861 0.08352216 0.52711093
0.91647528 0.25018883 0.47271951
0.74980861 0.08352216 0.41832810
0.91647528 0.25018883 0.58150234
0.74571639 0.07858416 0.74943725
0.91647528 0.25018883 0.25515322
0.74980861 0.08352216 0.30954527
0.91647528 0.25018883 0.69028517
0.74980861 0.08352216 0.63589376
0.91647528 0.25018883 0.36393668
0.74980861 0.41685550 0.20075868
0.92217581 0.60202642 0.80430223
0.74980861 0.41685550 0.52711093
0.91647528 0.58352216 0.47271951
0.74980861 0.41685550 0.41832810
0.91647528 0.58352216 0.58150234
0.74416238 0.42259554 0.74775773
0.91647528 0.58352216 0.25515322
0.74980861 0.41685550 0.30954527
0.91647528 0.58352216 0.69028517
0.74980861 0.41685550 0.63589376
0.91647528 0.58352216 0.36393668
0.74980861 0.75018883 0.20075868
0.91042717 0.89513409 0.79918537
0.74980861 0.75018883 0.52711093
0.91647528 0.91685550 0.47271951
0.74980861 0.75018883 0.41832810
0.91647528 0.91685550 0.58150234
0.74746756 0.74820944 0.74897391
0.91647528 0.91685550 0.25515322
0.74980861 0.75018883 0.30954527
0.91647528 0.91685550 0.69028517
0.74980861 0.75018883 0.63589376
0.91647528 0.91685550 0.36393668
0.48665763 0.67913137 0.91079454
position of ions in cartesian coordinates (Angst):
0.78125654 0.78482934 5.78050490
2.54997895 2.40920515 23.01327710
0.78125654 0.78482934 15.17726314
2.34736657 2.35093937 13.61115467
0.78125654 0.78482934 12.04504648
2.34736657 2.35093937 16.74337133
0.80261524 0.76243907 21.63679353
2.34736657 2.35093937 7.34670321
0.78125654 0.78482934 8.91282982
2.34736657 2.35093937 19.87558799
0.78125654 0.78482934 18.30947980
2.34736657 2.35093937 10.47893801
0.78125654 3.91704940 5.78050490
2.21606817 5.40409312 22.98869309
0.78125654 3.91704940 15.17726314
2.34736657 5.48315934 13.61115467
0.78125654 3.91704940 12.04504648
2.34736657 5.48315934 16.74337133
0.82680591 3.95613481 21.57711538
2.34736657 5.48315934 7.34670321
0.78125654 3.91704940 8.91282982
2.34736657 5.48315934 19.87558799
0.78125654 3.91704940 18.30947980
2.34736657 5.48315934 10.47893801
0.78125654 7.04926937 5.78050490
2.23096817 8.73019033 22.90541970
0.78125654 7.04926937 15.17726314
2.34736657 8.61537940 13.61115467
0.78125654 7.04926937 12.04504648
2.34736657 8.61537940 16.74337133
0.82745005 7.11371918 21.62524453
2.34736657 8.61537940 7.34670321
0.78125654 7.04926937 8.91282982
2.34736657 8.61537940 19.87558799
0.78125654 7.04926937 18.30947980
2.34736657 8.61537940 10.47893801
3.91347660 0.78482934 5.78050490
5.30412788 2.29643113 23.15783300
3.91347660 0.78482934 15.17726314
5.47958654 2.35093937 13.61115467
3.91347660 0.78482934 12.04504648
5.47958654 2.35093937 16.74337133
3.84839186 0.74022095 21.62660415
5.47958654 2.35093937 7.34670321
3.91347660 0.78482934 8.91282982
5.47958654 2.35093937 19.87558799
3.91347660 0.78482934 18.30947980
5.47958654 2.35093937 10.47893801
3.91347660 3.91704940 5.78050490
6.16338168 4.79812591 23.40654117
3.91347660 3.91704940 15.17726314
5.47958654 5.48315934 13.61115467
3.91347660 3.91704940 12.04504648
5.47958654 5.48315934 16.74337133
3.93171298 3.94104095 21.56393323
5.47958654 5.48315934 7.34670321
3.91347660 3.91704940 8.91282982
5.47958654 5.48315934 19.87558799
3.91347660 3.91704940 18.30947980
5.47958654 5.48315934 10.47893801
3.91347660 7.04926937 5.78050490
5.55880227 8.74807265 22.98390736
3.91347660 7.04926937 15.17726314
5.47958654 8.61537940 13.61115467
3.91347660 7.04926937 12.04504648
5.47958654 8.61537940 16.74337133
4.01838956 6.94271350 22.01660854
5.47958654 8.61537940 7.34670321
3.91347660 7.04926937 8.91282982
5.47958654 8.61537940 19.87558799
3.91347660 7.04926937 18.30947980
5.47958654 8.61537940 10.47893801
7.04569657 0.78482934 5.78050490
8.53375635 2.42998530 22.93573415
7.04569657 0.78482934 15.17726314
8.61180660 2.35093937 13.61115467
7.04569657 0.78482934 12.04504648
8.61180660 2.35093937 16.74337133
7.00724337 0.73842863 21.57877157
8.61180660 2.35093937 7.34670321
7.04569657 0.78482934 8.91282982
8.61180660 2.35093937 19.87558799
7.04569657 0.78482934 18.30947980
8.61180660 2.35093937 10.47893801
7.04569657 3.91704940 5.78050490
8.66537255 5.65703758 23.15851540
7.04569657 3.91704940 15.17726314
8.61180660 5.48315934 13.61115467
7.04569657 3.91704940 12.04504648
8.61180660 5.48315934 16.74337133
6.99264087 3.97098661 21.53041265
8.61180660 5.48315934 7.34670321
7.04569657 3.91704940 8.91282982
8.61180660 5.48315934 19.87558799
7.04569657 3.91704940 18.30947980
8.61180660 5.48315934 10.47893801
7.04569657 7.04926937 5.78050490
8.55497457 8.41127070 23.01118411
7.04569657 7.04926937 15.17726314
8.61180660 8.61537940 13.61115467
7.04569657 7.04926937 12.04504648
8.61180660 8.61537940 16.74337133
7.02369852 7.03066972 21.56543048
8.61180660 8.61537940 7.34670321
7.04569657 7.04926937 8.91282982
8.61180660 8.61537940 19.87558799
7.04569657 7.04926937 18.30947980
8.61180660 8.61537940 10.47893801
4.57295629 6.38156658 26.22478043
--------------------------------------------------------------------------------------------------------
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 436028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22875. 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 1209
Maximum index for augmentation-charges 625 (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 0.0287: real time 0.0287
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2841: real time 0.2846
SETDIJ: cpu time 0.4967: real time 0.4969
EDDAV: cpu time 157.5803: real time 157.6939
DOS: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 158.3709: real time 158.4853
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.1295315E+05 (-0.7064186E+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 = 473031.76153298
-Hartree energ DENC = -668371.95040138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.48275461
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.03001557
eigenvalues EBANDS = -12501.71185047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12953.15275498 eV
energy without entropy = 12953.12273941 energy(sigma->0) = 12953.14274979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 137.2393: real time 137.3116
DOS: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 137.2444: real time 137.3167
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.1347380E+05 (-0.1298072E+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 = 473031.76153298
-Hartree energ DENC = -668371.95040138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.48275461
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00667604
eigenvalues EBANDS = -25975.49036549
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.64909957 eV
energy without entropy = -520.65577561 energy(sigma->0) = -520.65132491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 164.7506: real time 164.8097
DOS: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 164.7592: real time 164.8192
eigenvalue-minimisations : 10096
total energy-change (2. order) :-0.6802249E+03 (-0.6465117E+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 = 473031.76153298
-Hartree energ DENC = -668371.95040138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.48275461
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.14587098
eigenvalues EBANDS = -26655.56267506
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1200.87395616 eV
energy without entropy = -1200.72808518 energy(sigma->0) = -1200.82533250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 153.9836: real time 154.0530
DOS: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 153.9889: real time 154.0584
eigenvalue-minimisations : 9312
total energy-change (2. order) :-0.3107147E+02 (-0.2977895E+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 = 473031.76153298
-Hartree energ DENC = -668371.95040138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.48275461
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.22649080
eigenvalues EBANDS = -26686.55352219
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.94542311 eV
energy without entropy = -1231.71893231 energy(sigma->0) = -1231.86992618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 167.6620: real time 167.7222
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7575: real time 0.7659
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 168.4336: real time 168.5022
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.1919697E+01 (-0.1876980E+01)
number of electron 1526.0004017 magnetization
augmentation part 254.6435221 magnetization
Broyden mixing:
rms(total) = 0.14512E+02 rms(broyden)= 0.14502E+02
rms(prec ) = 0.14949E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -668371.95040138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.48275461
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21822381
eigenvalues EBANDS = -26688.48148569
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.86511962 eV
energy without entropy = -1233.64689581 energy(sigma->0) = -1233.79237835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1896: real time 0.1896
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 176.4824: real time 176.5591
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.7204: real time 0.7348
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 177.4839: real time 177.5749
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.6641307E+03 (-0.2408052E+03)
number of electron 1526.0006073 magnetization
augmentation part 269.1173295 magnetization
Broyden mixing:
rms(total) = 0.17280E+02 rms(broyden)= 0.17273E+02
rms(prec ) = 0.31957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4353
0.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -671184.31506489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.51595225
PAW double counting = 174347.16590349 -172636.60037815
entropy T*S EENTRO = -0.05585890
eigenvalues EBANDS = -24206.93989301
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1897.99579571 eV
energy without entropy = -1897.93993680 energy(sigma->0) = -1897.97717607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2016: real time 0.2016
SETDIJ: cpu time 0.0852: real time 0.0852
EDDAV: cpu time 167.2027: real time 167.2759
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 0.7139: real time 0.7236
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 168.2209: real time 168.3038
eigenvalue-minimisations : 10432
total energy-change (2. order) : 0.3552861E+03 (-0.7600737E+03)
number of electron 1526.0007795 magnetization
augmentation part 277.0649509 magnetization
Broyden mixing:
rms(total) = 0.14618E+02 rms(broyden)= 0.14613E+02
rms(prec ) = 0.27408E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
1.4631 0.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -665913.03676261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.15287651
PAW double counting = 176504.66832128 -174805.97750902
entropy T*S EENTRO = -0.04787714
eigenvalues EBANDS = -29108.70229471
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1542.70970216 eV
energy without entropy = -1542.66182503 energy(sigma->0) = -1542.69374312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2085: real time 0.2084
SETDIJ: cpu time 0.0921: real time 0.0921
EDDAV: cpu time 176.2606: real time 176.3563
DOS: cpu time 0.0078: real time 0.0078
CHARGE: cpu time 0.8093: real time 0.8220
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 177.3899: real time 177.4983
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.1365453E+04 (-0.9825157E+03)
number of electron 1526.0008504 magnetization
augmentation part 291.3556070 magnetization
Broyden mixing:
rms(total) = 0.24465E+02 rms(broyden)= 0.24458E+02
rms(prec ) = 0.53615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
1.5528 0.1105 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -666170.92934246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.78736692
PAW double counting = 190189.10110080 -188528.42462420
entropy T*S EENTRO = -0.04290154
eigenvalues EBANDS = -30170.88821934
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2908.16307630 eV
energy without entropy = -2908.12017475 energy(sigma->0) = -2908.14877578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2234: real time 0.2233
SETDIJ: cpu time 0.0999: real time 0.0999
EDDAV: cpu time 168.7626: real time 168.8424
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.6981: real time 0.7079
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 169.8014: real time 169.8910
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.1778040E+04 (-0.4381403E+03)
number of electron 1526.0005085 magnetization
augmentation part 271.7430257 magnetization
Broyden mixing:
rms(total) = 0.62904E+01 rms(broyden)= 0.62681E+01
rms(prec ) = 0.86644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
1.8962 0.4722 0.0988 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -666752.30798940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.08254522
PAW double counting = 194669.51298794 -193008.62448826
entropy T*S EENTRO = 0.02548779
eigenvalues EBANDS = -27813.04531922
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1130.12323241 eV
energy without entropy = -1130.14872019 energy(sigma->0) = -1130.13172834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2158: real time 0.2158
SETDIJ: cpu time 0.0858: real time 0.0858
EDDAV: cpu time 167.4258: real time 167.5141
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.7316: real time 0.7407
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 168.4772: real time 168.5746
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.6481057E+02 (-0.2166383E+03)
number of electron 1526.0004757 magnetization
augmentation part 269.4984703 magnetization
Broyden mixing:
rms(total) = 0.59098E+01 rms(broyden)= 0.59042E+01
rms(prec ) = 0.74186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5601
1.7881 0.5629 0.2847 0.0979 0.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667585.25457915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7143.72442297
PAW double counting = 200482.40444993 -198861.53502865
entropy T*S EENTRO = -0.01275055
eigenvalues EBANDS = -26992.49385972
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1194.93380165 eV
energy without entropy = -1194.92105110 energy(sigma->0) = -1194.92955147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1962: real time 0.1962
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 162.0977: real time 162.2087
DOS: cpu time 0.0085: real time 0.0085
CHARGE: cpu time 0.7151: real time 0.7258
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 163.1179: real time 163.2395
eigenvalue-minimisations : 9648
total energy-change (2. order) : 0.4787636E+02 (-0.3932951E+02)
number of electron 1526.0004427 magnetization
augmentation part 268.6761673 magnetization
Broyden mixing:
rms(total) = 0.42486E+01 rms(broyden)= 0.42444E+01
rms(prec ) = 0.44941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
1.7336 0.4716 0.4716 0.3136 0.0984 0.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667075.80811312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7140.97543839
PAW double counting = 197428.31431455 -195817.78383137
entropy T*S EENTRO = -0.06123806
eigenvalues EBANDS = -27440.92755849
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1147.05744458 eV
energy without entropy = -1146.99620652 energy(sigma->0) = -1147.03703190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2814: real time 0.2814
SETDIJ: cpu time 0.0811: real time 0.0811
EDDAV: cpu time 160.1868: real time 160.2801
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7180: real time 0.7268
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 161.2862: real time 161.3883
eigenvalue-minimisations : 9632
total energy-change (2. order) :-0.1715205E+01 (-0.5066363E+01)
number of electron 1526.0004476 magnetization
augmentation part 269.0018962 magnetization
Broyden mixing:
rms(total) = 0.38819E+01 rms(broyden)= 0.38811E+01
rms(prec ) = 0.41606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4833
1.6730 0.5176 0.5176 0.3224 0.0666 0.0983 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667192.61715689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.31483992
PAW double counting = 195605.58944002 -194003.32228704
entropy T*S EENTRO = -0.10595767
eigenvalues EBANDS = -27314.86507122
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1148.77264936 eV
energy without entropy = -1148.66669170 energy(sigma->0) = -1148.73733014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1991: real time 0.1991
SETDIJ: cpu time 0.0762: real time 0.0762
EDDAV: cpu time 157.5898: real time 157.6617
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.6851: real time 0.6969
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 158.5716: real time 158.6552
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.1676485E+01 (-0.5338708E+00)
number of electron 1526.0004400 magnetization
augmentation part 269.0327637 magnetization
Broyden mixing:
rms(total) = 0.36434E+01 rms(broyden)= 0.36433E+01
rms(prec ) = 0.37418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4951
1.6236 0.6519 0.6519 0.0666 0.0984 0.3243 0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667207.56123349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.22647116
PAW double counting = 194468.69085239 -192869.51307957
entropy T*S EENTRO = 0.00682146
eigenvalues EBANDS = -27294.17954001
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1147.09616454 eV
energy without entropy = -1147.10298601 energy(sigma->0) = -1147.09843837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2193: real time 0.2193
SETDIJ: cpu time 0.1009: real time 0.1009
EDDAV: cpu time 156.1481: real time 156.2164
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6804: real time 0.6941
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 157.1704: real time 157.2523
eigenvalue-minimisations : 9560
total energy-change (2. order) :-0.7877848E+00 (-0.4905791E+00)
number of electron 1526.0004519 magnetization
augmentation part 269.4162714 magnetization
Broyden mixing:
rms(total) = 0.33106E+01 rms(broyden)= 0.33104E+01
rms(prec ) = 0.37043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
1.6101 0.7350 0.7350 0.3306 0.3306 0.3141 0.0666 0.0984 0.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667201.49871845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.05719046
PAW double counting = 192480.52513339 -190887.89484552
entropy T*S EENTRO = -0.12531774
eigenvalues EBANDS = -27292.18093505
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1147.88394939 eV
energy without entropy = -1147.75863164 energy(sigma->0) = -1147.84217680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2079: real time 0.2078
SETDIJ: cpu time 0.2586: real time 0.2585
EDDAV: cpu time 152.4170: real time 152.4933
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8016: real time 0.8101
MIXING: cpu time 0.0194: real time 0.0194
--------------------------------------------
LOOP: cpu time 153.7105: real time 153.7952
eigenvalue-minimisations : 9184
total energy-change (2. order) : 0.1230933E+01 (-0.8172310E-01)
number of electron 1526.0004490 magnetization
augmentation part 269.6375894 magnetization
Broyden mixing:
rms(total) = 0.30892E+01 rms(broyden)= 0.30892E+01
rms(prec ) = 0.33634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5286
1.5718 0.9555 0.9555 0.4441 0.4441 0.0666 0.0984 0.3187 0.2570 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667203.59089259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.89567302
PAW double counting = 191518.97552273 -189929.91781280
entropy T*S EENTRO = -0.09657564
eigenvalues EBANDS = -27284.15247446
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146.65301621 eV
energy without entropy = -1146.55644057 energy(sigma->0) = -1146.62082433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1887: real time 0.1888
SETDIJ: cpu time 0.2279: real time 0.2278
EDDAV: cpu time 150.6109: real time 150.6711
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7264: real time 0.7344
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 151.7752: real time 151.8434
eigenvalue-minimisations : 9096
total energy-change (2. order) : 0.1270968E+01 (-0.8674947E-01)
number of electron 1526.0004481 magnetization
augmentation part 269.9295399 magnetization
Broyden mixing:
rms(total) = 0.25251E+01 rms(broyden)= 0.25251E+01
rms(prec ) = 0.28882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
1.7892 1.7892 1.2547 0.7020 0.7020 0.3771 0.3771 0.2922 0.0666 0.0984
0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667224.51307266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.20316588
PAW double counting = 189007.48216761 -187427.13571514
entropy T*S EENTRO = -0.12376333
eigenvalues EBANDS = -27250.52837447
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.38204859 eV
energy without entropy = -1145.25828526 energy(sigma->0) = -1145.34079415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2056: real time 0.2056
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 150.3264: real time 150.4032
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7196: real time 0.7291
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 151.3589: real time 151.4451
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.3085897E+01 (-0.8980664E+00)
number of electron 1526.0004414 magnetization
augmentation part 271.0942828 magnetization
Broyden mixing:
rms(total) = 0.70497E+00 rms(broyden)= 0.70400E+00
rms(prec ) = 0.96943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
2.0270 2.0270 0.8982 0.8198 0.8198 0.4097 0.4097 0.0666 0.0984 0.3017
0.3017 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667305.30484457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.52718334
PAW double counting = 180292.77685786 -178748.33498802
entropy T*S EENTRO = -0.01054885
eigenvalues EBANDS = -27120.18335451
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1142.29615123 eV
energy without entropy = -1142.28560238 energy(sigma->0) = -1142.29263495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.3143: real time 0.3143
SETDIJ: cpu time 0.0743: real time 0.0743
EDDAV: cpu time 157.4606: real time 157.5218
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.8254: real time 0.8341
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 158.7004: real time 158.7702
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.4864113E+00 (-0.2523259E+00)
number of electron 1526.0004427 magnetization
augmentation part 271.6238936 magnetization
Broyden mixing:
rms(total) = 0.60967E+00 rms(broyden)= 0.60929E+00
rms(prec ) = 0.67250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.1500 2.1500 0.9363 0.9363 0.6425 0.5482 0.5482 0.0666 0.0984 0.3375
0.3207 0.2712 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667315.04739441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7117.02762781
PAW double counting = 177764.72844845 -176232.79270627
entropy T*S EENTRO = 0.00058727
eigenvalues EBANDS = -27093.95984625
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.80973988 eV
energy without entropy = -1141.81032715 energy(sigma->0) = -1141.80993564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2216: real time 0.2216
SETDIJ: cpu time 0.0783: real time 0.0783
EDDAV: cpu time 153.5232: real time 153.5945
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6509: real time 0.6642
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 154.5009: real time 154.5855
eigenvalue-minimisations : 9432
total energy-change (2. order) :-0.3930697E-01 (-0.7456853E-01)
number of electron 1526.0004430 magnetization
augmentation part 271.7718181 magnetization
Broyden mixing:
rms(total) = 0.67545E+00 rms(broyden)= 0.67538E+00
rms(prec ) = 0.73137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
2.2122 2.2122 1.1681 1.1681 0.6573 0.6573 0.5621 0.0666 0.0984 0.3590
0.3590 0.2854 0.1597 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667320.60478843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7116.39277603
PAW double counting = 177305.91258639 -175776.86238572
entropy T*S EENTRO = -0.00233957
eigenvalues EBANDS = -27084.91843908
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.84904686 eV
energy without entropy = -1141.84670729 energy(sigma->0) = -1141.84826700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2197: real time 0.2197
SETDIJ: cpu time 0.0877: real time 0.0877
EDDAV: cpu time 155.5420: real time 155.6232
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7467: real time 0.7590
MIXING: cpu time 0.0208: real time 0.0208
--------------------------------------------
LOOP: cpu time 156.6230: real time 156.7165
eigenvalue-minimisations : 9320
total energy-change (2. order) : 0.5403690E-01 (-0.5173052E-01)
number of electron 1526.0004431 magnetization
augmentation part 271.7282010 magnetization
Broyden mixing:
rms(total) = 0.62345E+00 rms(broyden)= 0.62341E+00
rms(prec ) = 0.69855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.0494 2.0494 1.4519 1.4519 0.6983 0.6983 0.6741 0.3973 0.3973 0.0666
0.0984 0.2974 0.2974 0.1597 0.2307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667351.70353636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7116.42783726
PAW double counting = 177390.94284676 -175862.62804834
entropy T*S EENTRO = 0.00365959
eigenvalues EBANDS = -27053.07131239
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.79500996 eV
energy without entropy = -1141.79866954 energy(sigma->0) = -1141.79622982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2121: real time 0.2120
SETDIJ: cpu time 0.0814: real time 0.0814
EDDAV: cpu time 153.8949: real time 153.9679
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7375: real time 0.7457
MIXING: cpu time 0.0353: real time 0.0353
--------------------------------------------
LOOP: cpu time 154.9670: real time 155.0481
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.1836619E+00 (-0.5138087E-01)
number of electron 1526.0004433 magnetization
augmentation part 271.5673690 magnetization
Broyden mixing:
rms(total) = 0.35598E+00 rms(broyden)= 0.35591E+00
rms(prec ) = 0.42281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
1.8232 1.8232 1.8892 1.1615 1.1615 0.7278 0.7278 0.0666 0.0984 0.4286
0.4286 0.3627 0.1597 0.2918 0.2745 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667370.49206731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7117.34443322
PAW double counting = 178442.78722130 -176912.00716351
entropy T*S EENTRO = -0.00583093
eigenvalues EBANDS = -27037.47148432
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.61134803 eV
energy without entropy = -1141.60551710 energy(sigma->0) = -1141.60940438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3036: real time 0.3035
SETDIJ: cpu time 0.1146: real time 0.1145
EDDAV: cpu time 154.5557: real time 154.6322
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7196: real time 0.7298
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 155.7211: real time 155.8077
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.8583068E-01 (-0.4560007E-01)
number of electron 1526.0004430 magnetization
augmentation part 271.4265817 magnetization
Broyden mixing:
rms(total) = 0.16385E+00 rms(broyden)= 0.16371E+00
rms(prec ) = 0.17256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
1.8151 1.8151 1.9356 1.1502 1.1502 0.7764 0.7764 0.0666 0.0984 0.4859
0.4027 0.4027 0.3866 0.1597 0.2983 0.2785 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667370.62261726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.59484618
PAW double counting = 179839.13955650 -178304.68683696
entropy T*S EENTRO = -0.01368791
eigenvalues EBANDS = -27042.17032141
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52551735 eV
energy without entropy = -1141.51182943 energy(sigma->0) = -1141.52095471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1890: real time 0.1889
SETDIJ: cpu time 0.0754: real time 0.0754
EDDAV: cpu time 152.6202: real time 152.6724
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7220: real time 0.7313
MIXING: cpu time 0.0220: real time 0.0221
--------------------------------------------
LOOP: cpu time 153.6339: real time 153.6954
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.1211157E-02 (-0.5984454E-02)
number of electron 1526.0004430 magnetization
augmentation part 271.3776309 magnetization
Broyden mixing:
rms(total) = 0.13372E+00 rms(broyden)= 0.13370E+00
rms(prec ) = 0.15536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7697
2.1008 2.1008 1.7137 1.7137 1.0043 1.0043 0.7549 0.7549 0.0666 0.0984
0.4307 0.4307 0.3834 0.3549 0.1597 0.2917 0.2700 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667381.98296751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.63383694
PAW double counting = 179830.45423720 -178295.86594582
entropy T*S EENTRO = -0.01608521
eigenvalues EBANDS = -27030.98092531
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52430619 eV
energy without entropy = -1141.50822099 energy(sigma->0) = -1141.51894446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1970: real time 0.1970
SETDIJ: cpu time 0.0780: real time 0.0780
EDDAV: cpu time 152.3934: real time 152.4580
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7208: real time 0.7289
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 153.4187: real time 153.4913
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.8687019E-02 (-0.3899919E-02)
number of electron 1526.0004430 magnetization
augmentation part 271.4049549 magnetization
Broyden mixing:
rms(total) = 0.80432E-01 rms(broyden)= 0.80392E-01
rms(prec ) = 0.91243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
2.1193 2.1193 1.7383 1.7383 1.0767 1.0767 0.7787 0.7787 0.6054 0.0666
0.0984 0.4322 0.4322 0.1597 0.3420 0.3420 0.2890 0.2692 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667399.47056818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.28133709
PAW double counting = 179385.96220726 -177852.58552397
entropy T*S EENTRO = -0.01479116
eigenvalues EBANDS = -27011.92182373
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51561917 eV
energy without entropy = -1141.50082801 energy(sigma->0) = -1141.51068879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1945: real time 0.1945
SETDIJ: cpu time 0.0832: real time 0.0832
EDDAV: cpu time 152.1016: real time 152.2013
DOS: cpu time 0.0072: real time 0.0072
CHARGE: cpu time 0.7502: real time 0.7601
MIXING: cpu time 0.0316: real time 0.0316
--------------------------------------------
LOOP: cpu time 153.1689: real time 153.2784
eigenvalue-minimisations : 9224
total energy-change (2. order) : 0.3932680E-03 (-0.1934417E-02)
number of electron 1526.0004430 magnetization
augmentation part 271.4065395 magnetization
Broyden mixing:
rms(total) = 0.47612E-01 rms(broyden)= 0.47594E-01
rms(prec ) = 0.61662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
2.3709 1.7182 1.7182 1.7878 1.0327 1.0327 1.0359 0.7879 0.7879 0.4315
0.4315 0.0666 0.0984 0.3520 0.3520 0.1597 0.2952 0.2771 0.2660 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667408.77907348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.44789564
PAW double counting = 179521.76571035 -177987.88174351
entropy T*S EENTRO = -0.01339665
eigenvalues EBANDS = -27003.28816177
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51522590 eV
energy without entropy = -1141.50182925 energy(sigma->0) = -1141.51076035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1938: real time 0.1938
SETDIJ: cpu time 0.0871: real time 0.0871
EDDAV: cpu time 155.4961: real time 155.5757
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7882: real time 0.7970
MIXING: cpu time 0.0245: real time 0.0245
--------------------------------------------
LOOP: cpu time 156.5952: real time 156.6836
eigenvalue-minimisations : 9368
total energy-change (2. order) : 0.4742666E-03 (-0.9857907E-03)
number of electron 1526.0004431 magnetization
augmentation part 271.3634456 magnetization
Broyden mixing:
rms(total) = 0.28450E-01 rms(broyden)= 0.28418E-01
rms(prec ) = 0.39674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
2.5172 1.7113 1.7113 1.4273 1.4273 0.9769 0.9769 0.8345 0.8345 0.0666
0.0984 0.4301 0.4301 0.4307 0.1597 0.3661 0.3661 0.2205 0.2864 0.2698
0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667422.49892755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.61917321
PAW double counting = 179646.12268782 -178111.67621776
entropy T*S EENTRO = -0.01493725
eigenvalues EBANDS = -26990.30007363
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51475164 eV
energy without entropy = -1141.49981439 energy(sigma->0) = -1141.50977255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1912: real time 0.1912
SETDIJ: cpu time 0.2218: real time 0.2217
EDDAV: cpu time 155.9603: real time 156.0239
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7125: real time 0.7210
MIXING: cpu time 0.0287: real time 0.0287
--------------------------------------------
LOOP: cpu time 157.1200: real time 157.1919
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.1722492E-03 (-0.3262618E-03)
number of electron 1526.0004431 magnetization
augmentation part 271.3532916 magnetization
Broyden mixing:
rms(total) = 0.24257E-01 rms(broyden)= 0.24250E-01
rms(prec ) = 0.32434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.5598 1.7005 1.7005 1.6041 1.6041 0.9978 0.9978 0.9232 0.9232 0.7144
0.4332 0.4332 0.0666 0.0984 0.3684 0.3684 0.1597 0.3175 0.2895 0.2697
0.2206 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667427.71380350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.66479817
PAW double counting = 179666.54995479 -178131.96710175
entropy T*S EENTRO = -0.01513904
eigenvalues EBANDS = -26985.26717608
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51492389 eV
energy without entropy = -1141.49978485 energy(sigma->0) = -1141.50987754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2030: real time 0.2030
SETDIJ: cpu time 0.0787: real time 0.0787
EDDAV: cpu time 156.8393: real time 156.9046
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.7846: real time 0.7913
MIXING: cpu time 0.0383: real time 0.0383
--------------------------------------------
LOOP: cpu time 157.9514: real time 158.0234
eigenvalue-minimisations : 9336
total energy-change (2. order) :-0.5412931E-03 (-0.2153905E-03)
number of electron 1526.0004430 magnetization
augmentation part 271.3562668 magnetization
Broyden mixing:
rms(total) = 0.19475E-01 rms(broyden)= 0.19468E-01
rms(prec ) = 0.22129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7803
2.4832 1.6971 1.6971 1.8783 1.8783 1.0387 1.0387 0.9327 0.9327 0.7179
0.0666 0.0984 0.4330 0.4330 0.4578 0.1597 0.3524 0.3524 0.2903 0.2903
0.2688 0.2206 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667432.30883505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.68419697
PAW double counting = 179662.57056106 -178127.95364585
entropy T*S EENTRO = -0.01441227
eigenvalues EBANDS = -26980.72687356
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51546518 eV
energy without entropy = -1141.50105291 energy(sigma->0) = -1141.51066109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2137: real time 0.2137
SETDIJ: cpu time 0.1147: real time 0.1147
EDDAV: cpu time 157.1034: real time 157.1781
DOS: cpu time 0.0438: real time 0.0438
CHARGE: cpu time 0.7659: real time 0.7677
MIXING: cpu time 0.0462: real time 0.0462
--------------------------------------------
LOOP: cpu time 158.2883: real time 158.3648
eigenvalue-minimisations : 9304
total energy-change (2. order) :-0.7276960E-03 (-0.1230950E-03)
number of electron 1526.0004431 magnetization
augmentation part 271.3524264 magnetization
Broyden mixing:
rms(total) = 0.14751E-01 rms(broyden)= 0.14746E-01
rms(prec ) = 0.16442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8057
2.4247 2.4247 2.1404 1.7142 1.7142 1.1408 1.1408 0.8763 0.8763 0.6758
0.6758 0.0666 0.0984 0.4323 0.4323 0.3700 0.3700 0.1597 0.3382 0.2890
0.2670 0.2656 0.2205 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667437.42118582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.69151522
PAW double counting = 179652.47819015 -178117.84433844
entropy T*S EENTRO = -0.01445768
eigenvalues EBANDS = -26975.63945982
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51619288 eV
energy without entropy = -1141.50173519 energy(sigma->0) = -1141.51137365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.5049: real time 0.5049
SETDIJ: cpu time 0.0874: real time 0.0874
EDDAV: cpu time 153.0982: real time 153.1778
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.8589: real time 0.8679
MIXING: cpu time 0.0275: real time 0.0275
--------------------------------------------
LOOP: cpu time 154.5824: real time 154.6710
eigenvalue-minimisations : 9128
total energy-change (2. order) :-0.1347617E-02 (-0.8151213E-04)
number of electron 1526.0004431 magnetization
augmentation part 271.3465568 magnetization
Broyden mixing:
rms(total) = 0.18338E-01 rms(broyden)= 0.18336E-01
rms(prec ) = 0.20211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
2.7351 2.7351 2.0763 1.7371 1.7371 1.2209 1.2209 0.9026 0.9026 0.7388
0.7388 0.0666 0.0984 0.4358 0.4358 0.4334 0.3598 0.3598 0.1597 0.3086
0.2932 0.2705 0.2596 0.2206 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667444.28112138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.72073030
PAW double counting = 179664.93816644 -178130.21111575
entropy T*S EENTRO = -0.01416769
eigenvalues EBANDS = -26968.90357594
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51754049 eV
energy without entropy = -1141.50337281 energy(sigma->0) = -1141.51281793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1886: real time 0.1886
SETDIJ: cpu time 0.0941: real time 0.0940
EDDAV: cpu time 147.6379: real time 147.7117
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7462: real time 0.7563
MIXING: cpu time 0.0524: real time 0.0524
--------------------------------------------
LOOP: cpu time 148.7261: real time 148.8100
eigenvalue-minimisations : 8728
total energy-change (2. order) :-0.1100188E-02 (-0.5701756E-04)
number of electron 1526.0004431 magnetization
augmentation part 271.3504277 magnetization
Broyden mixing:
rms(total) = 0.16846E-01 rms(broyden)= 0.16844E-01
rms(prec ) = 0.18719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8398
2.9770 2.9770 1.7199 1.7199 1.4875 1.4875 1.4974 0.9576 0.9576 0.8058
0.8058 0.5777 0.0666 0.0984 0.4318 0.4318 0.3783 0.3651 0.3651 0.1597
0.3050 0.2899 0.2692 0.2613 0.2205 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667449.87201154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.71488421
PAW double counting = 179653.80283041 -178119.10953755
entropy T*S EENTRO = -0.01396418
eigenvalues EBANDS = -26963.27438554
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51864068 eV
energy without entropy = -1141.50467650 energy(sigma->0) = -1141.51398595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2117: real time 0.2117
SETDIJ: cpu time 0.1880: real time 0.1880
EDDAV: cpu time 152.3310: real time 152.4193
DOS: cpu time 0.0086: real time 0.0086
CHARGE: cpu time 0.8819: real time 0.8917
MIXING: cpu time 0.0336: real time 0.0336
--------------------------------------------
LOOP: cpu time 153.6554: real time 153.7535
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.5404138E-03 (-0.4152290E-04)
number of electron 1526.0004431 magnetization
augmentation part 271.3568660 magnetization
Broyden mixing:
rms(total) = 0.62701E-02 rms(broyden)= 0.62646E-02
rms(prec ) = 0.84947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
3.7751 2.7866 1.7017 1.7017 1.8040 1.8040 1.0027 1.0027 0.9305 0.9016
0.9016 0.6699 0.0666 0.0984 0.4258 0.4258 0.1597 0.3956 0.3956 0.3797
0.3552 0.3020 0.2908 0.2702 0.2597 0.2205 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667452.76631298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.66541513
PAW double counting = 179606.40120079 -178071.86840784
entropy T*S EENTRO = -0.01409245
eigenvalues EBANDS = -26960.17052726
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51918109 eV
energy without entropy = -1141.50508864 energy(sigma->0) = -1141.51448361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2042: real time 0.2042
SETDIJ: cpu time 0.0863: real time 0.0862
EDDAV: cpu time 149.9822: real time 150.0553
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7449: real time 0.7547
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 151.0583: real time 151.1412
eigenvalue-minimisations : 8744
total energy-change (2. order) :-0.5560860E-03 (-0.2832096E-04)
number of electron 1526.0004432 magnetization
augmentation part 271.3608213 magnetization
Broyden mixing:
rms(total) = 0.48048E-02 rms(broyden)= 0.47983E-02
rms(prec ) = 0.62251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
4.5579 2.5219 1.8946 1.8946 1.7062 1.7062 1.1361 1.1361 0.9231 0.9231
0.7791 0.7791 0.5732 0.0666 0.0984 0.4332 0.4332 0.1597 0.4093 0.3636
0.3636 0.3184 0.2861 0.2861 0.2697 0.2597 0.2205 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667455.73926288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.64243455
PAW double counting = 179581.68918464 -178047.23862622
entropy T*S EENTRO = -0.01425307
eigenvalues EBANDS = -26957.09275772
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.51973718 eV
energy without entropy = -1141.50548411 energy(sigma->0) = -1141.51498616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1934: real time 0.1934
SETDIJ: cpu time 0.0769: real time 0.0769
EDDAV: cpu time 133.6279: real time 133.7099
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7693: real time 0.7789
MIXING: cpu time 0.0360: real time 0.0360
--------------------------------------------
LOOP: cpu time 134.7092: real time 134.8008
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.3097133E-03 (-0.1078249E-04)
number of electron 1526.0004432 magnetization
augmentation part 271.3609722 magnetization
Broyden mixing:
rms(total) = 0.36447E-02 rms(broyden)= 0.36415E-02
rms(prec ) = 0.42588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
4.8801 2.3437 1.7077 1.7077 1.9749 1.6327 1.6327 0.9771 0.9771 1.0037
0.8900 0.8900 0.6487 0.0666 0.0984 0.4324 0.4324 0.1597 0.4230 0.3746
0.3746 0.3449 0.3002 0.2926 0.2695 0.2587 0.2587 0.2205 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667457.57663945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.64598210
PAW double counting = 179583.30840351 -178048.86286310
entropy T*S EENTRO = -0.01439017
eigenvalues EBANDS = -26955.25408329
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52004689 eV
energy without entropy = -1141.50565672 energy(sigma->0) = -1141.51525017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.3740: real time 0.3739
SETDIJ: cpu time 0.0792: real time 0.0792
EDDAV: cpu time 123.2420: real time 123.2964
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7055: real time 0.7162
MIXING: cpu time 0.0415: real time 0.0415
--------------------------------------------
LOOP: cpu time 124.4485: real time 124.5135
eigenvalue-minimisations : 6728
total energy-change (2. order) :-0.1631447E-03 (-0.5068120E-05)
number of electron 1526.0004432 magnetization
augmentation part 271.3602580 magnetization
Broyden mixing:
rms(total) = 0.22642E-02 rms(broyden)= 0.22630E-02
rms(prec ) = 0.25823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
4.8643 2.7923 2.2964 1.6999 1.6999 1.8074 1.8074 1.0743 1.0743 0.8943
0.8943 0.7406 0.7406 0.0666 0.0984 0.4978 0.4323 0.4323 0.1597 0.3755
0.3755 0.3686 0.3427 0.2925 0.2925 0.2694 0.2618 0.2205 0.2221 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667458.23190954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.65580693
PAW double counting = 179593.34622073 -178058.88053013
entropy T*S EENTRO = -0.01441765
eigenvalues EBANDS = -26954.62892389
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52021004 eV
energy without entropy = -1141.50579238 energy(sigma->0) = -1141.51540415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2354: real time 0.2354
SETDIJ: cpu time 0.1076: real time 0.1075
EDDAV: cpu time 109.5257: real time 109.5940
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.9412: real time 0.9532
MIXING: cpu time 0.0384: real time 0.0384
--------------------------------------------
LOOP: cpu time 110.8558: real time 110.9361
eigenvalue-minimisations : 5808
total energy-change (2. order) :-0.1120290E-03 (-0.2266001E-05)
number of electron 1526.0004432 magnetization
augmentation part 271.3596098 magnetization
Broyden mixing:
rms(total) = 0.24935E-02 rms(broyden)= 0.24931E-02
rms(prec ) = 0.27478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
5.0593 3.3792 2.2529 1.7025 1.7025 1.8743 1.8743 1.1244 1.1244 0.9057
0.9057 0.7459 0.7459 0.6103 0.0666 0.0984 0.4329 0.4329 0.1597 0.4217
0.3998 0.3643 0.3643 0.3011 0.2945 0.2887 0.2706 0.2595 0.2205 0.2220
0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667458.50103614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.65982998
PAW double counting = 179598.95859878 -178064.48509955
entropy T*S EENTRO = -0.01443297
eigenvalues EBANDS = -26954.37172569
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52032207 eV
energy without entropy = -1141.50588910 energy(sigma->0) = -1141.51551108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1950: real time 0.1949
SETDIJ: cpu time 0.0882: real time 0.0882
EDDAV: cpu time 107.6068: real time 107.7304
DOS: cpu time 0.0242: real time 0.0242
CHARGE: cpu time 0.7524: real time 0.7709
MIXING: cpu time 0.0690: real time 0.0690
--------------------------------------------
LOOP: cpu time 108.7362: real time 108.8781
eigenvalue-minimisations : 5456
total energy-change (2. order) :-0.7590672E-04 (-0.1424718E-05)
number of electron 1526.0004432 magnetization
augmentation part 271.3595968 magnetization
Broyden mixing:
rms(total) = 0.16875E-02 rms(broyden)= 0.16872E-02
rms(prec ) = 0.19462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
5.8607 3.1666 2.2425 1.7076 1.7076 1.8695 1.8695 1.1758 1.1758 0.9229
0.9229 0.7919 0.7919 0.7366 0.5324 0.0666 0.0984 0.4323 0.4323 0.1597
0.4014 0.3657 0.3657 0.3476 0.3066 0.2906 0.2768 0.2691 0.2595 0.2205
0.2221 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667458.79983180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.65581187
PAW double counting = 179596.46916635 -178062.01038947
entropy T*S EENTRO = -0.01445578
eigenvalues EBANDS = -26954.05424266
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52039797 eV
energy without entropy = -1141.50594219 energy(sigma->0) = -1141.51557938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.3086: real time 0.3086
SETDIJ: cpu time 0.0928: real time 0.0928
EDDAV: cpu time 105.2946: real time 105.3828
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6995: real time 0.7107
MIXING: cpu time 0.0441: real time 0.0441
--------------------------------------------
LOOP: cpu time 106.4449: real time 106.5442
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.3301297E-04 (-0.6894142E-06)
number of electron 1526.0004432 magnetization
augmentation part 271.3603442 magnetization
Broyden mixing:
rms(total) = 0.74736E-03 rms(broyden)= 0.74698E-03
rms(prec ) = 0.88500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
6.2899 2.7037 2.7037 1.7095 1.7095 1.6632 1.6298 1.6298 1.0427 1.0427
0.9341 0.9341 0.8023 0.8023 0.5823 0.0666 0.0984 0.4836 0.4320 0.4320
0.1597 0.4001 0.3671 0.3671 0.3458 0.3034 0.2900 0.2713 0.2713 0.2593
0.2205 0.2220 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667459.08968685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.65086706
PAW double counting = 179592.20325325 -178057.76112052
entropy T*S EENTRO = -0.01442052
eigenvalues EBANDS = -26953.74286692
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52043099 eV
energy without entropy = -1141.50601046 energy(sigma->0) = -1141.51562414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2079: real time 0.2078
SETDIJ: cpu time 0.1044: real time 0.1044
EDDAV: cpu time 97.5727: real time 97.7011
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.7213: real time 0.7342
MIXING: cpu time 0.0539: real time 0.0539
--------------------------------------------
LOOP: cpu time 98.6669: real time 98.8081
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1425602E-04 (-0.3380164E-06)
number of electron 1526.0004432 magnetization
augmentation part 271.3609271 magnetization
Broyden mixing:
rms(total) = 0.63378E-03 rms(broyden)= 0.63346E-03
rms(prec ) = 0.70199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
6.4746 2.8266 2.8266 1.7084 1.7084 1.9076 1.6774 1.6774 1.0886 1.0886
0.9296 0.9296 0.8282 0.8282 0.5946 0.0666 0.0984 0.5440 0.4337 0.4337
0.4466 0.1597 0.3940 0.3651 0.3651 0.3345 0.3033 0.2905 0.2708 0.2708
0.2593 0.2205 0.2220 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667459.27898285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.64738900
PAW double counting = 179589.25544759 -178054.82502024
entropy T*S EENTRO = -0.01443835
eigenvalues EBANDS = -26953.53838391
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52044524 eV
energy without entropy = -1141.50600689 energy(sigma->0) = -1141.51563246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.3748: real time 0.3748
SETDIJ: cpu time 0.0799: real time 0.0799
EDDAV: cpu time 101.3071: real time 101.3982
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7358: real time 0.7465
MIXING: cpu time 0.0444: real time 0.0444
--------------------------------------------
LOOP: cpu time 102.5490: real time 102.6506
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.1049676E-04 (-0.1833104E-06)
number of electron 1526.0004432 magnetization
augmentation part 271.3610759 magnetization
Broyden mixing:
rms(total) = 0.49410E-03 rms(broyden)= 0.49399E-03
rms(prec ) = 0.53356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
6.5744 3.4801 2.5543 2.1320 1.7082 1.7082 1.7418 1.7418 1.1321 1.1321
0.9308 0.9308 0.8667 0.8667 0.6697 0.6697 0.0666 0.0984 0.4893 0.4326
0.4326 0.1597 0.3896 0.3674 0.3674 0.3677 0.3301 0.3028 0.2904 0.2707
0.2707 0.2592 0.2205 0.2220 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667459.33701949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.64699889
PAW double counting = 179589.19740749 -178054.76857956
entropy T*S EENTRO = -0.01443275
eigenvalues EBANDS = -26953.47837384
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52045574 eV
energy without entropy = -1141.50602299 energy(sigma->0) = -1141.51564482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1939: real time 0.1939
SETDIJ: cpu time 0.0821: real time 0.0821
EDDAV: cpu time 95.6108: real time 95.6879
DOS: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 95.8948: real time 95.9719
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.7293333E-05 (-0.1751039E-06)
number of electron 1526.0004432 magnetization
augmentation part 271.3610759 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 473031.76153298
-Hartree energ DENC = -667459.33294649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.64784370
PAW double counting = 179590.20525009 -178055.77356988
entropy T*S EENTRO = -0.01443242
eigenvalues EBANDS = -26953.48615156
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.52046303 eV
energy without entropy = -1141.50603062 energy(sigma->0) = -1141.51565223
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.3286 2 -74.3067 3 -74.6068 4 -74.6163 5 -74.6259
6 -74.6218 7 -74.4180 8 -74.4934 9 -74.5936 10 -74.5906
11 -74.5606 12 -74.5569 13 -74.3274 14 -74.2126 15 -74.6101
16 -74.6180 17 -74.6240 18 -74.6236 19 -74.4932 20 -74.4927
21 -74.5877 22 -74.5307 23 -74.5600 24 -74.5532 25 -74.3246
26 -74.1833 27 -74.6142 28 -74.6150 29 -74.6281 30 -74.6088
31 -74.4700 32 -74.4945 33 -74.5948 34 -74.5141 35 -74.5809
36 -74.5549 37 -74.3246 38 -74.3437 39 -74.6142 40 -74.6180
41 -74.6282 42 -74.6324 43 -74.4697 44 -74.4927 45 -74.5947
46 -74.5620 47 -74.5807 48 -74.5532 49 -74.3257 50 -74.2554
51 -74.6097 52 -74.6229 53 -74.6261 54 -74.6393 55 -74.5472
56 -74.4913 57 -74.5907 58 -74.4882 59 -74.5833 60 -74.5561
61 -74.3251 62 -74.2091 63 -74.6174 64 -74.6180 65 -74.6226
66 -74.6235 67 -74.4908 68 -74.4928 69 -74.5940 70 -74.5299
71 -74.5574 72 -74.5531 73 -74.3273 74 -74.3319 75 -74.6100
76 -74.6123 77 -74.6241 78 -74.6355 79 -74.4915 80 -74.4912
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k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.7379: real time 0.7507
FORLOC: cpu time 0.2665: real time 0.2665
FORNL : cpu time 17.2926: real time 17.2946
STRESS: cpu time 46.8105: real time 46.8162
FORCOR: cpu time 0.4892: real time 0.4891
FORHAR: cpu time 0.3183: real time 0.3183
MIXING: cpu time 0.0567: real time 0.0567
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8581.08345 8581.08345 8581.08345
Ewald 589521.28058589519.44428************ 194.42615 190.07382 -188.77981
Hartree646757.70405646756.03393************ 106.42443 117.65688 -116.36319
E(xc) -7323.00037 -7323.00093 -7330.52550 0.29263 0.23326 -0.23256
Local ************************************ -301.78472 -306.83085 304.19364
n-local -2695.90663 -2695.91714 -2746.14464 3.40768 2.38541 -2.38395
augment 3847.30851 3847.31188 3842.20137 -0.69905 -0.59407 0.60596
Kinetic 27413.36013 27413.39883 27387.87025 -0.48118 -1.59325 1.63196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -83.4413024 -83.3950587 -69.1729701 1.5859477 1.3312027 -1.3279523
in kB -52.5839478 -52.5548055 -43.5921750 0.9994498 0.8389118 -0.8368635
external PRESSURE = -49.5769761 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.104E+01 -.870E+00 -.306E+04 -.944E+00 0.776E+00 0.306E+04 -.600E-01 0.598E-01 -.372E+00 0.848E-03 -.811E-03 -.896E-02
-.555E-01 -.272E-01 0.309E+04 0.466E-01 0.196E-01 -.309E+04 0.141E-02 -.511E-02 0.103E+00 0.454E-03 0.316E-04 0.437E-02
-.171E+01 -.768E+00 0.659E+04 0.170E+01 0.758E+00 -.658E+04 -.343E-02 0.388E-02 -.818E+01 0.710E-03 0.903E-04 0.117E-02
-.145E+02 -.192E+03 -.648E+04 0.143E+02 0.191E+03 0.648E+04 0.106E+00 0.142E+01 0.747E+01 0.671E-03 0.100E-02 -.216E-02
0.155E+01 -.351E+00 -.612E+03 -.153E+01 0.362E+00 0.612E+03 -.313E-01 -.624E-02 -.853E-02 -.329E-04 -.336E-04 -.525E-02
-.952E-01 0.240E+00 0.621E+03 0.989E-01 -.223E+00 -.622E+03 -.547E-02 -.980E-02 0.642E-01 0.250E-04 0.147E-03 -.134E-02
0.136E+00 -.648E-01 0.186E+04 -.131E+00 0.543E-01 -.186E+04 -.373E-02 -.669E-02 0.778E-01 0.453E-04 0.132E-03 0.362E-02
-.821E+00 0.703E+00 -.184E+04 0.768E+00 -.638E+00 0.184E+04 0.361E-01 -.147E-01 -.113E+00 -.428E-03 0.283E-03 -.625E-02
0.133E+03 0.446E+02 -.535E+04 -.132E+03 -.440E+02 0.535E+04 -.383E+00 -.821E+00 -.632E+00 0.305E-02 0.217E-02 -.439E-02
-.251E+00 -.488E+00 0.557E+04 0.262E+00 0.487E+00 -.557E+04 0.116E-03 0.179E-02 0.119E+01 0.116E-02 -.139E-03 -.282E-02
-.179E+00 -.114E+00 0.432E+04 0.179E+00 0.980E-01 -.432E+04 -.536E-02 0.399E-02 -.488E+00 0.222E-03 0.261E-03 0.159E-02
-.712E+01 -.148E+02 -.424E+04 0.699E+01 0.148E+02 0.424E+04 0.206E+00 -.120E+00 0.783E+00 -.145E-03 0.557E-03 -.739E-02
0.150E+02 -.226E+01 -.308E+04 -.151E+02 0.228E+01 0.308E+04 0.232E-01 -.699E-01 0.392E-01 0.940E-03 0.748E-03 -.899E-02
-.521E-01 -.258E-01 0.309E+04 0.445E-01 0.265E-01 -.309E+04 0.412E-02 0.160E-01 0.102E+00 0.380E-03 0.275E-03 0.426E-02
0.362E+02 -.368E+02 -.384E+04 -.365E+02 0.372E+02 0.384E+04 0.570E+00 -.594E+00 -.676E+01 -.319E-04 0.107E-02 0.557E-02
-----------------------------------------------------------------------------------------------
-.641E+00 0.664E+00 0.102E+02 0.166E-11 0.277E-12 -.150E-10 0.622E+00 -.654E+00 -.931E+01 0.262E-02 -.102E-02 -.287E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78126 0.78483 5.78050 -0.012782 0.012733 0.973669
2.54998 2.40921 23.01328 0.054897 0.080412 0.165487
0.78126 0.78483 15.17726 0.003075 -0.003392 0.135973
2.34737 2.35094 13.61115 -0.007088 0.002082 -0.138355
0.78126 0.78483 12.04505 0.002884 -0.002612 0.141496
2.34737 2.35094 16.74337 -0.050499 0.017407 -0.084703
0.80262 0.76244 21.63679 -1.345530 1.358081 -1.320418
2.34737 2.35094 7.34670 -0.001008 -0.013039 -1.369577
0.78126 0.78483 8.91283 0.002804 -0.002700 0.008577
2.34737 2.35094 19.87559 0.124935 -0.077029 0.627027
0.78126 0.78483 18.30948 -0.076821 0.076095 0.749668
2.34737 2.35094 10.47894 -0.016903 0.003022 -0.120066
0.78126 3.91705 5.78050 0.008064 -0.006022 0.982787
2.21607 5.40409 22.98869 0.449856 -0.054468 1.174242
0.78126 3.91705 15.17726 0.008448 0.003632 0.228833
2.34737 5.48316 13.61115 -0.011333 -0.011347 -0.148923
0.78126 3.91705 12.04505 -0.007347 -0.000556 0.145144
2.34737 5.48316 16.74337 -0.016222 -0.008518 -0.234872
0.82681 3.95613 21.57712 -1.199580 -0.813491 -0.741163
2.34737 5.48316 7.34670 0.008129 0.000862 -1.406797
0.78126 3.91705 8.91283 -0.011568 -0.006254 0.028018
2.34737 5.48316 19.87559 0.381127 0.356237 0.622699
0.78126 3.91705 18.30948 -0.059202 -0.043095 0.643703
2.34737 5.48316 10.47894 -0.017811 -0.013528 -0.148897
0.78126 7.04927 5.78050 0.008463 0.005853 0.997095
2.23097 8.73019 22.90542 0.708149 -0.695943 2.205720
0.78126 7.04927 15.17726 0.006376 -0.007898 0.150280
2.34737 8.61538 13.61115 -0.023152 0.023048 -0.131143
0.78126 7.04927 12.04505 -0.005336 0.000863 0.147061
2.34737 8.61538 16.74337 0.024023 -0.023250 -0.213232
0.82745 7.11372 21.62524 -0.108764 -0.670658 -1.626236
2.34737 8.61538 7.34670 0.002689 -0.002629 -1.428085
0.78126 7.04927 8.91283 0.005081 -0.015617 0.040397
2.34737 8.61538 19.87559 0.225615 -0.222678 0.252531
0.78126 7.04927 18.30948 0.023472 -0.035400 0.724649
2.34737 8.61538 10.47894 -0.017992 0.018085 -0.173709
3.91348 0.78483 5.78050 -0.006131 -0.008231 0.996901
5.30413 2.29643 23.15783 -0.093966 0.129088 -0.427079
3.91348 0.78483 15.17726 0.008432 -0.007018 0.151230
5.47959 2.35094 13.61115 -0.005151 0.005884 -0.162140
3.91348 0.78483 12.04505 -0.001114 0.005559 0.147107
5.47959 2.35094 16.74337 0.004494 -0.060667 -0.105638
3.84839 0.74022 21.62660 0.657405 0.099763 -1.643361
5.47959 2.35094 7.34670 -0.018756 -0.004088 -1.361610
3.91348 0.78483 8.91283 0.015773 -0.005045 0.040342
5.47959 2.35094 19.87559 -0.345212 -0.285380 0.713514
3.91348 0.78483 18.30948 0.035655 -0.023636 0.727942
5.47959 2.35094 10.47894 0.012562 0.006982 -0.124538
3.91348 3.91705 5.78050 0.006482 0.015308 0.992150
6.16338 4.79813 23.40654 -1.831382 1.830407 2.424053
3.91348 3.91705 15.17726 -0.004758 0.010436 0.159239
5.47959 5.48316 13.61115 -0.003967 0.003964 -0.149854
3.91348 3.91705 12.04505 0.016699 -0.000580 0.123234
5.47959 5.48316 16.74337 -0.003037 0.003114 -0.138123
3.93171 3.94104 21.56393 0.127461 -0.123760 -0.233708
5.47959 5.48316 7.34670 -0.000125 0.000005 -1.392969
3.91348 3.91705 8.91283 0.012121 0.004896 0.042141
5.47959 5.48316 19.87559 -0.494356 0.498679 0.412704
3.91348 3.91705 18.30948 0.047039 0.131084 0.571622
5.47959 5.48316 10.47894 0.015148 -0.015217 -0.136726
3.91348 7.04927 5.78050 -0.002857 0.002771 0.983762
5.55880 8.74807 22.98391 0.043949 -0.468403 1.218862
3.91348 7.04927 15.17726 0.012814 -0.012394 0.272640
5.47959 8.61538 13.61115 0.011151 0.011677 -0.148839
3.91348 7.04927 12.04505 0.001064 -0.001246 0.168471
5.47959 8.61538 16.74337 0.008364 0.016931 -0.237419
4.01839 6.94271 22.01661 -0.355312 0.355290 -1.748194
5.47959 8.61538 7.34670 -0.000832 -0.008260 -1.408363
3.91348 7.04927 8.91283 -0.008055 0.008143 -0.012647
5.47959 8.61538 19.87559 -0.355957 -0.379476 0.619019
3.91348 7.04927 18.30948 0.059008 -0.058518 0.911283
5.47959 8.61538 10.47894 0.013363 0.017921 -0.149842
7.04570 0.78483 5.78050 0.006434 -0.007785 0.983168
8.53376 2.42999 22.93573 0.029477 -0.022045 0.230880
7.04570 0.78483 15.17726 -0.003588 -0.008438 0.229409
8.61181 2.35094 13.61115 0.015692 -0.015727 -0.209005
7.04570 0.78483 12.04505 0.001007 0.007473 0.144844
8.61181 2.35094 16.74337 -0.003320 0.003498 -0.267636
7.00724 0.73843 21.57877 0.816443 1.223650 -0.774703
8.61181 2.35094 7.34670 -0.008996 0.008786 -1.390157
7.04570 0.78483 8.91283 0.006620 0.011669 0.027860
8.61181 2.35094 19.87559 0.161696 -0.161350 0.373099
7.04570 0.78483 18.30948 0.041971 0.059059 0.648564
8.61181 2.35094 10.47894 -0.007987 0.007963 -0.115062
7.04570 3.91705 5.78050 0.014731 -0.014418 0.971905
8.66537 5.65704 23.15852 -0.116562 0.097619 -0.426093
7.04570 3.91705 15.17726 0.001839 -0.001977 0.185496
8.61181 5.48316 13.61115 -0.005232 0.005455 -0.162248
7.04570 3.91705 12.04505 0.000079 0.000103 0.119953
8.61181 5.48316 16.74337 0.060362 -0.005027 -0.105129
6.99264 3.97099 21.53041 1.873042 -1.887814 -2.946568
8.61181 5.48316 7.34670 0.004140 0.018709 -1.361832
7.04570 3.91705 8.91283 -0.003922 0.004067 0.016220
8.61181 5.48316 19.87559 0.287222 0.347069 0.709018
7.04570 3.91705 18.30948 0.035099 -0.035420 0.443374
8.61181 5.48316 10.47894 -0.006915 -0.012802 -0.124645
7.04570 7.04927 5.78050 -0.015075 -0.006368 0.992400
8.55497 8.41127 23.01118 -0.072209 -0.045165 0.188802
7.04570 7.04927 15.17726 -0.010876 0.004869 0.159383
8.61181 8.61538 13.61115 -0.001615 0.007297 -0.137749
7.04570 7.04927 12.04505 0.000825 -0.017063 0.123484
8.61181 8.61538 16.74337 -0.016934 0.050802 -0.085032
7.02370 7.03067 21.56543 0.095259 -0.133397 -0.259623
8.61181 8.61538 7.34670 0.012933 0.000957 -1.370365
7.04570 7.04927 8.91283 -0.004981 -0.012152 0.042223
8.61181 8.61538 19.87559 0.079625 -0.127452 0.622096
7.04570 7.04927 18.30948 -0.131505 -0.046955 0.574564
8.61181 8.61538 10.47894 -0.002874 0.016793 -0.120390
4.57296 6.38157 26.22478 0.230936 -0.238752 -1.884553
-----------------------------------------------------------------------------------
total drift: -0.016158 0.009264 0.552399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1141.5204630322 eV
energy without entropy= -1141.5060306172 energy(sigma->0) = -1141.51565223
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4872: real time 0.4871
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 6168.9148: real time 6172.5367
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.143 5.871 3.406 11.420
2 2.164 5.898 3.451 11.513
3 2.174 5.996 3.358 11.528
4 2.174 5.997 3.355 11.526
5 2.174 5.997 3.352 11.523
6 2.174 5.997 3.353 11.524
7 2.172 5.978 3.383 11.533
8 2.173 5.987 3.348 11.509
9 2.172 5.992 3.360 11.524
10 2.163 5.979 3.331 11.473
11 2.173 5.993 3.356 11.522
12 2.173 5.996 3.362 11.530
13 2.143 5.871 3.406 11.420
14 2.168 5.896 3.487 11.551
15 2.174 5.997 3.357 11.528
16 2.174 5.997 3.355 11.526
17 2.174 5.998 3.351 11.523
18 2.174 5.996 3.354 11.524
19 2.175 5.977 3.369 11.522
20 2.173 5.987 3.348 11.509
21 2.172 5.992 3.360 11.525
22 2.160 5.973 3.330 11.463
23 2.173 5.994 3.356 11.523
24 2.173 5.996 3.363 11.531
25 2.143 5.871 3.406 11.420
26 2.176 5.903 3.542 11.621
27 2.174 5.996 3.358 11.528
28 2.174 5.996 3.357 11.527
29 2.174 5.998 3.350 11.522
30 2.174 5.997 3.354 11.525
31 2.184 5.985 3.408 11.577
32 2.173 5.987 3.349 11.509
33 2.172 5.992 3.360 11.524
34 2.159 5.975 3.333 11.468
35 2.172 5.992 3.357 11.521
36 2.173 5.995 3.363 11.531
37 2.143 5.871 3.406 11.420
38 2.158 5.899 3.414 11.470
39 2.174 5.996 3.358 11.528
40 2.174 5.997 3.355 11.526
41 2.174 5.998 3.350 11.522
42 2.174 5.997 3.353 11.524
43 2.184 5.985 3.408 11.577
44 2.173 5.987 3.348 11.508
45 2.172 5.992 3.360 11.524
46 2.162 5.975 3.339 11.477
47 2.172 5.992 3.357 11.521
48 2.173 5.996 3.362 11.530
49 2.143 5.871 3.406 11.420
50 2.151 5.880 3.537 11.568
51 2.174 5.996 3.359 11.529
52 2.174 5.997 3.354 11.525
53 2.174 5.998 3.351 11.523
54 2.173 5.995 3.356 11.524
55 2.170 5.980 3.342 11.493
56 2.173 5.987 3.349 11.509
57 2.172 5.992 3.360 11.525
58 2.164 5.972 3.353 11.489
59 2.172 5.993 3.355 11.521
60 2.173 5.996 3.362 11.530
61 2.142 5.871 3.406 11.420
62 2.169 5.896 3.489 11.553
63 2.173 5.997 3.358 11.527
64 2.174 5.997 3.355 11.526
65 2.174 5.998 3.351 11.523
66 2.174 5.996 3.354 11.524
67 2.141 5.939 3.324 11.403
68 2.173 5.987 3.348 11.509
69 2.172 5.993 3.360 11.524
70 2.160 5.973 3.330 11.463
71 2.173 5.988 3.359 11.520
72 2.173 5.996 3.363 11.531
73 2.143 5.871 3.406 11.420
74 2.152 5.879 3.417 11.448
75 2.174 5.997 3.357 11.528
76 2.174 5.997 3.356 11.526
77 2.174 5.998 3.351 11.523
78 2.174 5.995 3.353 11.523
79 2.175 5.977 3.370 11.523
80 2.173 5.987 3.349 11.509
81 2.172 5.992 3.360 11.525
82 2.160 5.975 3.327 11.462
83 2.173 5.994 3.356 11.523
84 2.173 5.996 3.361 11.530
85 2.143 5.871 3.406 11.420
86 2.158 5.899 3.413 11.470
87 2.174 5.996 3.358 11.528
88 2.174 5.997 3.355 11.526
89 2.174 5.998 3.350 11.522
90 2.174 5.997 3.353 11.524
91 2.184 5.996 3.479 11.659
92 2.173 5.987 3.348 11.508
93 2.172 5.992 3.360 11.525
94 2.162 5.976 3.340 11.478
95 2.174 5.995 3.354 11.523
96 2.173 5.996 3.362 11.530
97 2.143 5.871 3.406 11.420
98 2.164 5.898 3.452 11.514
99 2.174 5.996 3.359 11.529
100 2.174 5.997 3.355 11.526
101 2.174 5.998 3.351 11.523
102 2.174 5.997 3.353 11.524
103 2.170 5.980 3.343 11.494
104 2.173 5.987 3.348 11.509
105 2.172 5.992 3.361 11.525
106 2.163 5.979 3.331 11.473
107 2.172 5.993 3.355 11.521
108 2.173 5.996 3.362 11.530
109 1.192 0.586 9.855 11.633
--------------------------------------------------
tot 235.43 645.65 373.75 1254.82
total amount of memory used by VASP MPI-rank0 436028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22875. 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): 6340.211
User time (sec): 5492.164
System time (sec): 848.047
Elapsed time (sec): 6363.459
Maximum memory used (kb): 907068.
Average memory used (kb): 0.
Minor page faults: 878867
Major page faults: 0
Voluntary context switches: 79134