vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.28 00:22:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.276 0.253 0.801- 43 2.52 55 2.53 38 2.69 19 2.75 7 2.76
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 0.089 0.077 0.754- 26 2.33 98 2.76 2 2.76 74 2.77 34 2.82 106 2.88 10 2.89 82 2.94
31 3.00 43 3.00
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 55 2.75 19 2.85 7 2.89 43 2.89
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 0.244 0.585 0.799- 67 2.30 19 2.43 31 2.52 55 2.73 86 3.04
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.250 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 0.096 0.428 0.753- 14 2.43 74 2.70 22 2.73 2 2.75 86 2.81 10 2.85 94 2.86 82 2.97
55 3.03 31 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 2.73 55 2.78 31 2.84
23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.250 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 0.244 0.923 0.792- 7 2.33 31 2.36 43 2.36 67 2.67 34 2.94
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 0.096 0.759 0.753- 26 2.36 14 2.52 98 2.52 86 2.68 34 2.75 22 2.84 106 2.89 94 2.97
7 3.00 19 3.10
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 2.75 43 2.75 7 2.82 26 2.94
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 0.561 0.244 0.808- 50 2.64 43 2.68 2 2.69 55 2.71 79 2.82 91 2.87 62 3.04
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 0.408 0.071 0.753- 26 2.36 62 2.51 2 2.52 38 2.68 34 2.75 70 2.84 10 2.89 46 2.97
7 3.00 79 3.11
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 55 2.74 79 2.86 91 2.87 43 2.97
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 0.661 0.506 0.815- 91 2.01 86 2.63 38 2.64 67 2.94
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 0.417 0.413 0.748- 2 2.53 38 2.71 14 2.73 46 2.74 10 2.75 58 2.78 22 2.78 91 2.95
19 3.03
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 2.66 59 2.71 71 2.71 95 2.71 107 2.71 55 2.78 103 2.78
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 0.582 0.923 0.799- 67 2.31 79 2.42 43 2.51 103 2.72 38 3.04 70 3.12
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 0.440 0.726 0.812- 14 2.30 62 2.31 26 2.67 50 2.94
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 2.73 103 2.79 43 2.84 62 3.12
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 0.902 0.265 0.797- 91 2.61 19 2.70 79 2.70 7 2.77 82 3.07
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 0.739 0.071 0.753- 62 2.42 74 2.70 70 2.73 98 2.75 38 2.82 106 2.85 46 2.86 82 2.97
103 3.03 43 3.11
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 7 2.94 19 2.97 79 2.97 91 3.07
74 3.07
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 0.605 0.808- 50 2.63 31 2.68 98 2.69 103 2.71 19 2.81 91 2.87 14 3.04
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 0.730 0.437 0.753- 50 2.01 74 2.61 58 2.66 86 2.87 94 2.87 46 2.87 38 2.87 103 2.95
55 2.95 82 3.07
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 2.71 103 2.74 19 2.86 91 2.87 31 2.97
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 0.914 0.890 0.801- 31 2.52 103 2.53 86 2.69 79 2.75 7 2.76
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 0.754 0.749 0.748- 98 2.53 86 2.71 62 2.72 94 2.74 106 2.75 58 2.78 70 2.79 91 2.95
79 3.03
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 2.71 103 2.75 79 2.85 7 2.88 31 2.89
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 0.512 0.654 0.924-
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
0.276171570 0.252795690 0.801207910
0.083141940 0.083522160 0.527110930
0.249808610 0.250188830 0.472719510
0.083141940 0.083522160 0.418328100
0.249808610 0.250188830 0.581502340
0.088993870 0.077476470 0.754386400
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
0.244319460 0.585159450 0.798872260
0.083141940 0.416855500 0.527110930
0.249808610 0.583522160 0.472719510
0.083141940 0.416855500 0.418328100
0.249808610 0.583522160 0.581502340
0.095591140 0.428155420 0.752585370
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
0.243754930 0.922880900 0.792203240
0.083141940 0.750188830 0.527110930
0.249808610 0.916855500 0.472719510
0.083141940 0.750188830 0.418328100
0.249808610 0.916855500 0.581502340
0.096000410 0.758534300 0.753134490
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
0.561346770 0.244283220 0.807582020
0.416475280 0.083522160 0.527110930
0.583141940 0.250188830 0.472719510
0.416475280 0.083522160 0.418328100
0.583141940 0.250188830 0.581502340
0.408074530 0.070971740 0.753174050
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
0.660981970 0.505583240 0.815053580
0.416475280 0.416855500 0.527110930
0.583141940 0.583522160 0.472719510
0.416475280 0.416855500 0.418328100
0.583141940 0.583522160 0.581502340
0.417227280 0.413241370 0.747565660
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
0.581834510 0.922957120 0.798619510
0.416475280 0.750188830 0.527110930
0.583141940 0.916855500 0.472719510
0.416475280 0.750188830 0.418328100
0.583141940 0.916855500 0.581502340
0.439962400 0.726105360 0.811604390
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
0.902012330 0.264829230 0.796776640
0.749808610 0.083522160 0.527110930
0.916475280 0.250188830 0.472719510
0.749808610 0.083522160 0.418328100
0.916475280 0.250188830 0.581502340
0.738729980 0.071013420 0.752656450
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
0.922214910 0.604912220 0.807582400
0.749808610 0.416855500 0.527110930
0.916475280 0.583522160 0.472719510
0.749808610 0.416855500 0.418328100
0.916475280 0.583522160 0.581502340
0.729864630 0.437030370 0.753014300
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
0.913906280 0.890298630 0.801153340
0.749808610 0.750188830 0.527110930
0.916475280 0.916855500 0.472719510
0.749808610 0.750188830 0.418328100
0.916475280 0.916855500 0.581502340
0.753888140 0.749418800 0.747680050
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
0.511885440 0.653513840 0.924362280
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
0.27617157 0.25279569 0.80120791
0.08314194 0.08352216 0.52711093
0.24980861 0.25018883 0.47271951
0.08314194 0.08352216 0.41832810
0.24980861 0.25018883 0.58150234
0.08899387 0.07747647 0.75438640
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
0.24431946 0.58515945 0.79887226
0.08314194 0.41685550 0.52711093
0.24980861 0.58352216 0.47271951
0.08314194 0.41685550 0.41832810
0.24980861 0.58352216 0.58150234
0.09559114 0.42815542 0.75258537
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
0.24375493 0.92288090 0.79220324
0.08314194 0.75018883 0.52711093
0.24980861 0.91685550 0.47271951
0.08314194 0.75018883 0.41832810
0.24980861 0.91685550 0.58150234
0.09600041 0.75853430 0.75313449
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
0.56134677 0.24428322 0.80758202
0.41647528 0.08352216 0.52711093
0.58314194 0.25018883 0.47271951
0.41647528 0.08352216 0.41832810
0.58314194 0.25018883 0.58150234
0.40807453 0.07097174 0.75317405
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
0.66098197 0.50558324 0.81505358
0.41647528 0.41685550 0.52711093
0.58314194 0.58352216 0.47271951
0.41647528 0.41685550 0.41832810
0.58314194 0.58352216 0.58150234
0.41722728 0.41324137 0.74756566
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
0.58183451 0.92295712 0.79861951
0.41647528 0.75018883 0.52711093
0.58314194 0.91685550 0.47271951
0.41647528 0.75018883 0.41832810
0.58314194 0.91685550 0.58150234
0.43996240 0.72610536 0.81160439
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
0.90201233 0.26482923 0.79677664
0.74980861 0.08352216 0.52711093
0.91647528 0.25018883 0.47271951
0.74980861 0.08352216 0.41832810
0.91647528 0.25018883 0.58150234
0.73872998 0.07101342 0.75265645
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
0.92221491 0.60491222 0.80758240
0.74980861 0.41685550 0.52711093
0.91647528 0.58352216 0.47271951
0.74980861 0.41685550 0.41832810
0.91647528 0.58352216 0.58150234
0.72986463 0.43703037 0.75301430
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
0.91390628 0.89029863 0.80115334
0.74980861 0.75018883 0.52711093
0.91647528 0.91685550 0.47271951
0.74980861 0.75018883 0.41832810
0.91647528 0.91685550 0.58150234
0.75388814 0.74941880 0.74768005
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
0.51188544 0.65351384 0.92436228
position of ions in cartesian coordinates (Angst):
0.78125654 0.78482934 5.78050490
2.59509034 2.37543515 23.06941972
0.78125654 0.78482934 15.17726314
2.34736657 2.35093937 13.61115467
0.78125654 0.78482934 12.04504648
2.34736657 2.35093937 16.74337133
0.83624514 0.72802005 21.72127393
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
2.29578690 5.49854440 23.00216864
0.78125654 3.91704940 15.17726314
2.34736657 5.48315934 13.61115467
0.78125654 3.91704940 12.04504648
2.34736657 5.48315934 16.74337133
0.89823744 4.02323091 21.66941633
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
2.29048220 8.67199804 22.81014555
0.78125654 7.04926937 15.17726314
2.34736657 8.61537940 13.61115467
0.78125654 7.04926937 12.04504648
2.34736657 8.61537940 16.74337133
0.90208321 7.12768892 21.68522731
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
5.27478474 2.29544636 23.25295138
3.91347660 0.78482934 15.17726314
5.47958654 2.35093937 13.61115467
3.91347660 0.78482934 12.04504648
5.47958654 2.35093937 16.74337133
3.83453761 0.66689731 21.68636637
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
6.21102284 4.75079381 23.46808225
3.91347660 3.91704940 15.17726314
5.47958654 5.48315934 13.61115467
3.91347660 3.91704940 12.04504648
5.47958654 5.48315934 16.74337133
3.92054289 3.88308865 21.52488232
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
5.46730107 8.67271425 22.99489114
3.91347660 7.04926937 15.17726314
5.47958654 8.61537940 13.61115467
3.91347660 7.04926937 12.04504648
5.47958654 8.61537940 16.74337133
4.13417709 6.82296519 23.36876868
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
8.47590318 2.48851023 22.94182883
7.04569657 0.78482934 15.17726314
8.61180660 2.35093937 13.61115467
7.04569657 0.78482934 12.04504648
8.61180660 2.35093937 16.74337133
6.94159445 0.66728896 21.67146296
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
8.66573996 5.68415446 23.25296232
7.04569657 3.91704940 15.17726314
8.61180660 5.48315934 13.61115467
7.04569657 3.91704940 12.04504648
8.61180660 5.48315934 16.74337133
6.85828977 4.10662580 21.68176664
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
8.58766659 8.36583352 23.06784846
7.04569657 7.04926937 15.17726314
8.61180660 8.61537940 13.61115467
7.04569657 7.04926937 12.04504648
8.61180660 8.61537940 16.74337133
7.08403053 7.04203366 21.52817598
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
4.81001344 6.14084736 26.61544044
--------------------------------------------------------------------------------------------------------
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 436019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22866. 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 624 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0309: real time 0.0308
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4971: real time 0.4969
SETDIJ: cpu time 0.0897: real time 0.0897
EDDAV: cpu time 141.6009: real time 141.7341
DOS: cpu time 0.0063: real time 0.0063
--------------------------------------------
LOOP: cpu time 142.1962: real time 142.3292
eigenvalue-minimisations : 9056
total energy-change (2. order) : 0.1295409E+05 (-0.7061455E+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 = 459650.21527589
-Hartree energ DENC = -654984.70492119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7248.72607725
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01409074
eigenvalues EBANDS = -12505.67503494
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12954.08800995 eV
energy without entropy = 12954.10210069 energy(sigma->0) = 12954.09270686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 122.0699: real time 122.1300
DOS: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 122.0755: real time 122.1356
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1347118E+05 (-0.1298168E+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 = 459650.21527589
-Hartree energ DENC = -654984.70492119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7248.72607725
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00403118
eigenvalues EBANDS = -25976.86223031
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.08912587 eV
energy without entropy = -517.08509469 energy(sigma->0) = -517.08778214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 148.6964: real time 148.7511
DOS: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 148.7020: real time 148.7566
eigenvalue-minimisations : 10096
total energy-change (2. order) :-0.6761266E+03 (-0.6424869E+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 = 459650.21527589
-Hartree energ DENC = -654984.70492119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7248.72607725
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.17943355
eigenvalues EBANDS = -26652.81347286
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1193.21577078 eV
energy without entropy = -1193.03633723 energy(sigma->0) = -1193.15595960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 137.6689: real time 137.7210
DOS: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 137.6745: real time 137.7266
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.3104288E+02 (-0.2972860E+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 = 459650.21527589
-Hartree energ DENC = -654984.70492119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7248.72607725
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.23443121
eigenvalues EBANDS = -26683.80135382
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1224.25864940 eV
energy without entropy = -1224.02421819 energy(sigma->0) = -1224.18050566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 146.8970: real time 146.9378
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6890: real time 0.6984
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 147.6004: real time 147.6507
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.1871303E+01 (-0.1828568E+01)
number of electron 1526.0004083 magnetization
augmentation part 254.9663424 magnetization
Broyden mixing:
rms(total) = 0.14648E+02 rms(broyden)= 0.14638E+02
rms(prec ) = 0.15071E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654984.70492119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7248.72607725
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.23205916
eigenvalues EBANDS = -26685.67502852
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1226.12995206 eV
energy without entropy = -1225.89789289 energy(sigma->0) = -1226.05259900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1997: real time 0.1997
SETDIJ: cpu time 0.0786: real time 0.0786
EDDAV: cpu time 156.8955: real time 156.9344
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6920: real time 0.6998
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 157.8812: real time 157.9278
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.6522756E+03 (-0.2284076E+03)
number of electron 1526.0006307 magnetization
augmentation part 268.9633486 magnetization
Broyden mixing:
rms(total) = 0.17318E+02 rms(broyden)= 0.17311E+02
rms(prec ) = 0.31813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4364
0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -657708.08505419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.78148913
PAW double counting = 174594.31475131 -172880.96280943
entropy T*S EENTRO = -0.04548440
eigenvalues EBANDS = -24285.09577198
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1878.40559312 eV
energy without entropy = -1878.36010873 energy(sigma->0) = -1878.39043166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2045: real time 0.2045
SETDIJ: cpu time 0.0862: real time 0.0862
EDDAV: cpu time 147.1435: real time 147.2007
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6871: real time 0.6982
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 148.1358: real time 148.2041
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.3147088E+03 (-0.7571092E+03)
number of electron 1526.0007880 magnetization
augmentation part 277.4646162 magnetization
Broyden mixing:
rms(total) = 0.14780E+02 rms(broyden)= 0.14775E+02
rms(prec ) = 0.28471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
1.4439 0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -652570.82097016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.38391946
PAW double counting = 176779.48983635 -175078.45578658
entropy T*S EENTRO = 0.05626760
eigenvalues EBANDS = -29093.03738410
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1563.69683099 eV
energy without entropy = -1563.75309859 energy(sigma->0) = -1563.71558686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2054: real time 0.2054
SETDIJ: cpu time 0.0919: real time 0.0919
EDDAV: cpu time 160.3198: real time 160.3674
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7446: real time 0.7570
MIXING: cpu time 0.0710: real time 0.0710
--------------------------------------------
LOOP: cpu time 161.4380: real time 161.4978
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.1991336E+04 (-0.1496574E+04)
number of electron 1526.0008701 magnetization
augmentation part 292.2354835 magnetization
Broyden mixing:
rms(total) = 0.26015E+02 rms(broyden)= 0.26010E+02
rms(prec ) = 0.55920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
1.5577 0.1104 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -652462.60650873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7156.24191179
PAW double counting = 188813.10159607 -187145.24045547
entropy T*S EENTRO = 0.01104054
eigenvalues EBANDS = -31153.22738477
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3555.03251415 eV
energy without entropy = -3555.04355468 energy(sigma->0) = -3555.03619432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2359: real time 0.2359
SETDIJ: cpu time 0.0782: real time 0.0782
EDDAV: cpu time 154.4846: real time 154.5376
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6873: real time 0.6985
MIXING: cpu time 0.0110: real time 0.0110
--------------------------------------------
LOOP: cpu time 155.5026: real time 155.5667
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.2427127E+04 (-0.4255830E+03)
number of electron 1526.0005994 magnetization
augmentation part 274.3531180 magnetization
Broyden mixing:
rms(total) = 0.80566E+01 rms(broyden)= 0.80453E+01
rms(prec ) = 0.14768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
1.8646 0.4251 0.1096 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653379.69475337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.64732933
PAW double counting = 195584.93651842 -193918.39359960
entropy T*S EENTRO = -0.01387081
eigenvalues EBANDS = -27809.07455521
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.90564481 eV
energy without entropy = -1127.89177400 energy(sigma->0) = -1127.90102121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2074: real time 0.2074
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 153.4346: real time 153.4825
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6855: real time 0.6984
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 154.4319: real time 154.4926
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.7761882E+02 (-0.2643458E+03)
number of electron 1526.0004908 magnetization
augmentation part 269.8195700 magnetization
Broyden mixing:
rms(total) = 0.62584E+01 rms(broyden)= 0.62510E+01
rms(prec ) = 0.92588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5674
1.8210 0.5717 0.2565 0.1124 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654350.78250959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7146.49160422
PAW double counting = 200878.44919473 -199247.89184653
entropy T*S EENTRO = 0.03740012
eigenvalues EBANDS = -26868.51559177
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.52446239 eV
energy without entropy = -1205.56186252 energy(sigma->0) = -1205.53692910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2018: real time 0.2020
SETDIJ: cpu time 0.1197: real time 0.1196
EDDAV: cpu time 150.5893: real time 150.6477
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.6701: real time 0.6809
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 151.6019: real time 151.6713
eigenvalue-minimisations : 9928
total energy-change (2. order) : 0.6367104E+02 (-0.5215761E+02)
number of electron 1526.0004492 magnetization
augmentation part 268.3222462 magnetization
Broyden mixing:
rms(total) = 0.41832E+01 rms(broyden)= 0.41760E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5321
1.7426 0.5049 0.5049 0.2513 0.1138 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653759.05397749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7144.14849003
PAW double counting = 199065.25331158 -197444.96605951
entropy T*S EENTRO = -0.12314494
eigenvalues EBANDS = -27383.79933125
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.85342515 eV
energy without entropy = -1141.73028021 energy(sigma->0) = -1141.81237683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1960: real time 0.1959
SETDIJ: cpu time 0.0812: real time 0.0812
EDDAV: cpu time 147.4254: real time 147.5014
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6948: real time 0.7048
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 148.4194: real time 148.5052
eigenvalue-minimisations : 9616
total energy-change (2. order) :-0.8905362E+00 (-0.6320273E+01)
number of electron 1526.0004524 magnetization
augmentation part 268.7545324 magnetization
Broyden mixing:
rms(total) = 0.38635E+01 rms(broyden)= 0.38628E+01
rms(prec ) = 0.41220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
1.6300 0.6101 0.6101 0.0753 0.1138 0.2371 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653840.77443339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7140.26788428
PAW double counting = 196822.99713655 -195214.62192005
entropy T*S EENTRO = -0.07182859
eigenvalues EBANDS = -27287.22808654
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1142.74396130 eV
energy without entropy = -1142.67213271 energy(sigma->0) = -1142.72001844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2336: real time 0.2335
SETDIJ: cpu time 0.1040: real time 0.1040
EDDAV: cpu time 147.2339: real time 147.2849
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7354: real time 0.7432
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 148.3263: real time 148.3849
eigenvalue-minimisations : 9400
total energy-change (2. order) : 0.1321939E+01 (-0.1081856E+01)
number of electron 1526.0004538 magnetization
augmentation part 269.2830965 magnetization
Broyden mixing:
rms(total) = 0.34195E+01 rms(broyden)= 0.34191E+01
rms(prec ) = 0.35554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
1.5974 0.6505 0.6505 0.3516 0.0753 0.1137 0.2120 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653832.20083870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.29789730
PAW double counting = 194256.46928115 -192656.41767156
entropy T*S EENTRO = -0.04719506
eigenvalues EBANDS = -27283.21078223
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1141.42202267 eV
energy without entropy = -1141.37482761 energy(sigma->0) = -1141.40629099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1919: real time 0.1918
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 150.6974: real time 150.7533
DOS: cpu time 0.0082: real time 0.0082
CHARGE: cpu time 0.7207: real time 0.7341
MIXING: cpu time 0.1139: real time 0.1138
--------------------------------------------
LOOP: cpu time 151.8167: real time 151.8859
eigenvalue-minimisations : 9616
total energy-change (2. order) : 0.1009000E+01 (-0.1999221E+00)
number of electron 1526.0004506 magnetization
augmentation part 269.3629118 magnetization
Broyden mixing:
rms(total) = 0.32847E+01 rms(broyden)= 0.32847E+01
rms(prec ) = 0.34081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
1.5680 0.8192 0.8192 0.3750 0.3750 0.0753 0.1138 0.2569 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653830.39029926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7136.84473860
PAW double counting = 193709.44615934 -192110.76535450
entropy T*S EENTRO = -0.09080586
eigenvalues EBANDS = -27282.14474746
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1140.41302270 eV
energy without entropy = -1140.32221684 energy(sigma->0) = -1140.38275408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3894: real time 0.3893
SETDIJ: cpu time 0.0763: real time 0.0763
EDDAV: cpu time 148.7064: real time 148.7610
DOS: cpu time 0.0105: real time 0.0105
CHARGE: cpu time 0.6506: real time 0.6591
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 149.8478: real time 149.9109
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.8128021E-01 (-0.2686294E+00)
number of electron 1526.0004538 magnetization
augmentation part 269.6256929 magnetization
Broyden mixing:
rms(total) = 0.28991E+01 rms(broyden)= 0.28990E+01
rms(prec ) = 0.30614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5553
1.5522 1.0728 1.0728 0.4877 0.4877 0.2989 0.2391 0.0753 0.1138 0.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653840.33702648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.74862113
PAW double counting = 191733.69348956 -190141.53594941
entropy T*S EENTRO = -0.03703219
eigenvalues EBANDS = -27263.55113153
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1140.33174249 eV
energy without entropy = -1140.29471030 energy(sigma->0) = -1140.31939843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.4563: real time 0.4563
SETDIJ: cpu time 0.0693: real time 0.0693
EDDAV: cpu time 146.1657: real time 146.2278
DOS: cpu time 0.0082: real time 0.0082
CHARGE: cpu time 0.6849: real time 0.6932
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 147.4014: real time 147.4716
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.1390748E+01 (-0.1455340E+00)
number of electron 1526.0004513 magnetization
augmentation part 269.9662788 magnetization
Broyden mixing:
rms(total) = 0.24602E+01 rms(broyden)= 0.24602E+01
rms(prec ) = 0.25758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
1.6131 1.6131 1.5426 0.6605 0.6605 0.3706 0.2882 0.2453 0.0753 0.1138
0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653837.67126641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.35523470
PAW double counting = 189807.43943577 -188223.02223043
entropy T*S EENTRO = -0.05063967
eigenvalues EBANDS = -27254.67881503
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1138.94099465 eV
energy without entropy = -1138.89035498 energy(sigma->0) = -1138.92411476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2021: real time 0.2021
SETDIJ: cpu time 0.1084: real time 0.1084
EDDAV: cpu time 143.6058: real time 143.6586
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.8412: real time 0.8500
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 144.7818: real time 144.8433
eigenvalue-minimisations : 8904
total energy-change (2. order) : 0.1793402E+01 (-0.4609752E+00)
number of electron 1526.0004498 magnetization
augmentation part 270.8498360 magnetization
Broyden mixing:
rms(total) = 0.12999E+01 rms(broyden)= 0.12997E+01
rms(prec ) = 0.14162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.7742 1.7742 1.4231 0.7564 0.7564 0.3968 0.3968 0.0753 0.1138 0.2427
0.2745 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653891.20896944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.88748309
PAW double counting = 184256.02117892 -182696.88364722
entropy T*S EENTRO = -0.03996030
eigenvalues EBANDS = -27166.61096438
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1137.14759290 eV
energy without entropy = -1137.10763259 energy(sigma->0) = -1137.13427280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1857: real time 0.1857
SETDIJ: cpu time 0.0850: real time 0.0850
EDDAV: cpu time 144.9442: real time 145.0118
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7520: real time 0.7595
MIXING: cpu time 0.0172: real time 0.0172
--------------------------------------------
LOOP: cpu time 145.9898: real time 146.0648
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.7030034E+00 (-0.3396155E+00)
number of electron 1526.0004530 magnetization
augmentation part 271.3531362 magnetization
Broyden mixing:
rms(total) = 0.68171E+00 rms(broyden)= 0.68147E+00
rms(prec ) = 0.89371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
1.8924 1.8924 1.1024 1.1024 0.8205 0.5236 0.5236 0.0753 0.1138 0.3096
0.2417 0.2611 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653924.23831714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.79656834
PAW double counting = 181123.73947911 -179578.85232856
entropy T*S EENTRO = -0.05412086
eigenvalues EBANDS = -27114.52315685
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1136.44458952 eV
energy without entropy = -1136.39046867 energy(sigma->0) = -1136.42654924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1921: real time 0.1921
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 144.6745: real time 144.7743
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7580: real time 0.7667
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 145.7355: real time 145.8440
eigenvalue-minimisations : 9320
total energy-change (2. order) : 0.1361662E+00 (-0.1694611E+00)
number of electron 1526.0004515 magnetization
augmentation part 271.7149045 magnetization
Broyden mixing:
rms(total) = 0.58063E+00 rms(broyden)= 0.58045E+00
rms(prec ) = 0.76176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.1041 2.1041 1.3122 1.3122 0.6678 0.6678 0.5444 0.0753 0.1138 0.3157
0.3157 0.2430 0.2430 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653919.93737396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.63372932
PAW double counting = 179294.78033852 -177757.71345780
entropy T*S EENTRO = -0.01765517
eigenvalues EBANDS = -27108.74129071
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1136.30842337 eV
energy without entropy = -1136.29076820 energy(sigma->0) = -1136.30253831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1976: real time 0.1975
SETDIJ: cpu time 0.0784: real time 0.0783
EDDAV: cpu time 146.6939: real time 146.8018
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.7063: real time 0.7158
MIXING: cpu time 0.0206: real time 0.0205
--------------------------------------------
LOOP: cpu time 147.7014: real time 147.8186
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.8595429E-01 (-0.1005339E+00)
number of electron 1526.0004513 magnetization
augmentation part 271.8715316 magnetization
Broyden mixing:
rms(total) = 0.59338E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.75728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
2.1220 2.1220 1.5214 1.5214 0.6989 0.6989 0.6820 0.3717 0.3717 0.0753
0.1138 0.1562 0.2653 0.2463 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653935.88967507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7117.64255567
PAW double counting = 178583.94051613 -177051.00361456
entropy T*S EENTRO = -0.02511691
eigenvalues EBANDS = -27087.57442077
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1136.22246907 eV
energy without entropy = -1136.19735216 energy(sigma->0) = -1136.21409677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2372: real time 0.2372
SETDIJ: cpu time 0.0948: real time 0.0948
EDDAV: cpu time 145.3550: real time 145.4222
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8316: real time 0.8421
MIXING: cpu time 0.0214: real time 0.0215
--------------------------------------------
LOOP: cpu time 146.5457: real time 146.6233
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.2218404E+00 (-0.5791087E-01)
number of electron 1526.0004524 magnetization
augmentation part 271.7054016 magnetization
Broyden mixing:
rms(total) = 0.36886E+00 rms(broyden)= 0.36878E+00
rms(prec ) = 0.51471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.4044 1.8813 1.6538 1.6538 0.7581 0.7581 0.6938 0.4145 0.4145 0.0753
0.1138 0.1562 0.2927 0.2588 0.2412 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -653980.16928259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.23218360
PAW double counting = 179339.57958247 -177805.30146369
entropy T*S EENTRO = -0.02835138
eigenvalues EBANDS = -27045.00058353
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1136.00062869 eV
energy without entropy = -1135.97227731 energy(sigma->0) = -1135.99117823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2275: real time 0.2274
SETDIJ: cpu time 0.1075: real time 0.1075
EDDAV: cpu time 150.8610: real time 150.9209
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.6970: real time 0.7045
MIXING: cpu time 0.0406: real time 0.0406
--------------------------------------------
LOOP: cpu time 151.9403: real time 152.0076
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.1495635E+00 (-0.3091183E-01)
number of electron 1526.0004526 magnetization
augmentation part 271.6181125 magnetization
Broyden mixing:
rms(total) = 0.19062E+00 rms(broyden)= 0.19050E+00
rms(prec ) = 0.22764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
2.4036 1.8620 1.6980 1.6980 0.7909 0.7909 0.6006 0.6006 0.4368 0.0753
0.1138 0.1562 0.3113 0.3113 0.2609 0.2450 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654000.58744816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.74083399
PAW double counting = 179920.96774394 -178385.46485445
entropy T*S EENTRO = -0.05662509
eigenvalues EBANDS = -27026.13800190
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.85106523 eV
energy without entropy = -1135.79444014 energy(sigma->0) = -1135.83219020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.4698: real time 0.4697
SETDIJ: cpu time 0.0698: real time 0.0698
EDDAV: cpu time 148.7066: real time 148.7720
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6873: real time 0.6974
MIXING: cpu time 0.0227: real time 0.0227
--------------------------------------------
LOOP: cpu time 149.9622: real time 150.0375
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.2095135E-01 (-0.7844257E-02)
number of electron 1526.0004525 magnetization
augmentation part 271.5719280 magnetization
Broyden mixing:
rms(total) = 0.11359E+00 rms(broyden)= 0.11354E+00
rms(prec ) = 0.12568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.2711 2.2711 1.7196 1.7196 0.9578 0.9578 0.6883 0.6883 0.0753 0.1138
0.4329 0.3863 0.3439 0.1562 0.2793 0.2581 0.2410 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654003.88540327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.09539736
PAW double counting = 180195.07204491 -178658.49525397
entropy T*S EENTRO = -0.05866856
eigenvalues EBANDS = -27024.24551678
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.83011389 eV
energy without entropy = -1135.77144532 energy(sigma->0) = -1135.81055770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3174: real time 0.3174
SETDIJ: cpu time 0.0733: real time 0.0733
EDDAV: cpu time 143.6538: real time 143.7139
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7666: real time 0.7741
MIXING: cpu time 0.0297: real time 0.0297
--------------------------------------------
LOOP: cpu time 144.8463: real time 144.9138
eigenvalue-minimisations : 9384
total energy-change (2. order) :-0.4772098E-02 (-0.4331164E-02)
number of electron 1526.0004521 magnetization
augmentation part 271.5750636 magnetization
Broyden mixing:
rms(total) = 0.13062E+00 rms(broyden)= 0.13059E+00
rms(prec ) = 0.17650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
2.3685 2.3685 1.8088 1.8088 1.0946 1.0946 0.7146 0.7146 0.5685 0.0753
0.1138 0.4313 0.3959 0.1562 0.3075 0.2777 0.2446 0.2446 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654011.59459096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.13297373
PAW double counting = 180060.90251703 -178524.11744499
entropy T*S EENTRO = -0.04959029
eigenvalues EBANDS = -27016.79603692
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.83488598 eV
energy without entropy = -1135.78529569 energy(sigma->0) = -1135.81835589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1889: real time 0.1889
SETDIJ: cpu time 0.1066: real time 0.1066
EDDAV: cpu time 142.9528: real time 143.0293
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6723: real time 0.6800
MIXING: cpu time 0.0279: real time 0.0279
--------------------------------------------
LOOP: cpu time 143.9539: real time 144.0381
eigenvalue-minimisations : 9464
total energy-change (2. order) : 0.1369936E-01 (-0.3750012E-02)
number of electron 1526.0004524 magnetization
augmentation part 271.5300418 magnetization
Broyden mixing:
rms(total) = 0.92012E-01 rms(broyden)= 0.91987E-01
rms(prec ) = 0.10723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
2.7532 2.1549 1.8237 1.8237 1.1559 1.1559 0.7587 0.7587 0.6239 0.0753
0.4498 0.1138 0.3924 0.1562 0.3421 0.3263 0.2723 0.2447 0.2447 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654031.70861566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.31962944
PAW double counting = 180155.52451258 -178618.11317660
entropy T*S EENTRO = -0.05561128
eigenvalues EBANDS = -26997.47521155
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82118662 eV
energy without entropy = -1135.76557535 energy(sigma->0) = -1135.80264953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.3997: real time 0.3998
SETDIJ: cpu time 0.0717: real time 0.0717
EDDAV: cpu time 140.5173: real time 140.5909
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.7065: real time 0.7100
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 141.7284: real time 141.8057
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.2561857E-02 (-0.2176489E-02)
number of electron 1526.0004526 magnetization
augmentation part 271.4959405 magnetization
Broyden mixing:
rms(total) = 0.48929E-01 rms(broyden)= 0.48884E-01
rms(prec ) = 0.57876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
2.6599 2.2794 1.8032 1.8032 1.1873 1.1873 0.7943 0.7943 0.7815 0.4662
0.4662 0.0753 0.1138 0.4100 0.1562 0.3361 0.2879 0.2753 0.2444 0.2444
0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654043.06494382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.52842785
PAW double counting = 180322.82217760 -178784.75179856
entropy T*S EENTRO = -0.06020458
eigenvalues EBANDS = -26986.97956968
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.81862477 eV
energy without entropy = -1135.75842019 energy(sigma->0) = -1135.79855657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1994: real time 0.1994
SETDIJ: cpu time 0.0773: real time 0.0773
EDDAV: cpu time 136.5106: real time 136.6637
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6902: real time 0.6976
MIXING: cpu time 0.0285: real time 0.0285
--------------------------------------------
LOOP: cpu time 137.5113: real time 137.6718
eigenvalue-minimisations : 9208
total energy-change (2. order) :-0.6284647E-03 (-0.6331428E-03)
number of electron 1526.0004524 magnetization
augmentation part 271.4827564 magnetization
Broyden mixing:
rms(total) = 0.20485E-01 rms(broyden)= 0.20469E-01
rms(prec ) = 0.25993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7795
2.4585 2.4585 1.7879 1.7879 1.2636 1.2636 0.8574 0.7737 0.7737 0.0753
0.5214 0.4881 0.1138 0.4257 0.3689 0.1562 0.2976 0.2976 0.2691 0.2444
0.2444 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654047.00011500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.66667965
PAW double counting = 180444.66798175 -178906.12025561
entropy T*S EENTRO = -0.05804356
eigenvalues EBANDS = -26983.66278689
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.81925323 eV
energy without entropy = -1135.76120967 energy(sigma->0) = -1135.79990538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2255: real time 0.2255
SETDIJ: cpu time 0.0776: real time 0.0775
EDDAV: cpu time 138.2307: real time 138.3035
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6668: real time 0.6742
MIXING: cpu time 0.0281: real time 0.0281
--------------------------------------------
LOOP: cpu time 139.2344: real time 139.3146
eigenvalue-minimisations : 9208
total energy-change (2. order) :-0.2856803E-03 (-0.1579284E-03)
number of electron 1526.0004524 magnetization
augmentation part 271.4807376 magnetization
Broyden mixing:
rms(total) = 0.11618E-01 rms(broyden)= 0.11607E-01
rms(prec ) = 0.14378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
2.4637 2.4637 1.7762 1.7762 1.4029 1.4029 0.8069 0.8069 0.6998 0.6998
0.5475 0.0753 0.1138 0.4180 0.4088 0.1562 0.3395 0.3395 0.2214 0.2441
0.2441 0.2733 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654048.27668539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.69446465
PAW double counting = 180470.41678693 -178931.76758727
entropy T*S EENTRO = -0.05709750
eigenvalues EBANDS = -26982.51670677
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.81953891 eV
energy without entropy = -1135.76244141 energy(sigma->0) = -1135.80050641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1886: real time 0.1885
SETDIJ: cpu time 0.0955: real time 0.0955
EDDAV: cpu time 136.3192: real time 136.3757
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7522: real time 0.7726
MIXING: cpu time 0.0298: real time 0.0298
--------------------------------------------
LOOP: cpu time 137.3913: real time 137.4681
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.8700942E-03 (-0.8315435E-04)
number of electron 1526.0004524 magnetization
augmentation part 271.4771998 magnetization
Broyden mixing:
rms(total) = 0.11984E-01 rms(broyden)= 0.11980E-01
rms(prec ) = 0.14629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
2.5171 2.5171 1.7637 1.7637 1.6181 1.6181 0.9248 0.9248 0.7276 0.7276
0.5984 0.0753 0.1138 0.4252 0.4252 0.3946 0.1562 0.3239 0.2845 0.2740
0.2214 0.2449 0.2449 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654051.48755593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.71241243
PAW double counting = 180483.30813745 -178944.59456683
entropy T*S EENTRO = -0.05737295
eigenvalues EBANDS = -26979.38874961
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82040901 eV
energy without entropy = -1135.76303606 energy(sigma->0) = -1135.80128469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1882: real time 0.1881
SETDIJ: cpu time 0.0862: real time 0.0861
EDDAV: cpu time 126.9201: real time 126.9874
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.8407: real time 0.8506
MIXING: cpu time 0.0239: real time 0.0239
--------------------------------------------
LOOP: cpu time 128.0640: real time 128.1412
eigenvalue-minimisations : 8816
total energy-change (2. order) :-0.1226073E-02 (-0.7752868E-04)
number of electron 1526.0004524 magnetization
augmentation part 271.4741821 magnetization
Broyden mixing:
rms(total) = 0.11461E-01 rms(broyden)= 0.11456E-01
rms(prec ) = 0.15798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
2.5287 2.5287 1.7617 1.7617 2.0185 1.4897 1.0175 1.0175 0.7320 0.7320
0.7190 0.0753 0.1138 0.4909 0.4338 0.4338 0.1562 0.3515 0.3235 0.2848
0.2707 0.2445 0.2445 0.2214 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654057.88818983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73347460
PAW double counting = 180496.38448674 -178957.60519842
entropy T*S EENTRO = -0.05803432
eigenvalues EBANDS = -26973.07546029
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82163508 eV
energy without entropy = -1135.76360076 energy(sigma->0) = -1135.80229031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1654: real time 0.1654
SETDIJ: cpu time 0.0766: real time 0.0766
EDDAV: cpu time 124.1634: real time 124.2411
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6392: real time 0.6469
MIXING: cpu time 0.0284: real time 0.0284
--------------------------------------------
LOOP: cpu time 125.0780: real time 125.1632
eigenvalue-minimisations : 8720
total energy-change (2. order) :-0.7789086E-03 (-0.5157406E-04)
number of electron 1526.0004524 magnetization
augmentation part 271.4752150 magnetization
Broyden mixing:
rms(total) = 0.90288E-02 rms(broyden)= 0.90254E-02
rms(prec ) = 0.13370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
2.7653 2.7653 2.1101 1.7620 1.7620 1.1234 1.1234 1.1493 1.0160 0.7375
0.7375 0.5229 0.0753 0.1138 0.4526 0.4058 0.4058 0.1562 0.3317 0.3059
0.2762 0.2717 0.2442 0.2442 0.2214 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654062.35828030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73659197
PAW double counting = 180492.49002209 -178953.72316566
entropy T*S EENTRO = -0.05789600
eigenvalues EBANDS = -26968.59697252
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82241399 eV
energy without entropy = -1135.76451799 energy(sigma->0) = -1135.80311532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1641: real time 0.1640
SETDIJ: cpu time 0.0579: real time 0.0579
EDDAV: cpu time 117.1612: real time 117.2269
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.6193: real time 0.6265
MIXING: cpu time 0.0260: real time 0.0261
--------------------------------------------
LOOP: cpu time 118.0318: real time 118.1049
eigenvalue-minimisations : 8120
total energy-change (2. order) :-0.4979863E-03 (-0.3088136E-04)
number of electron 1526.0004524 magnetization
augmentation part 271.4758463 magnetization
Broyden mixing:
rms(total) = 0.50571E-02 rms(broyden)= 0.50517E-02
rms(prec ) = 0.59602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
2.9537 2.9537 2.0591 1.7634 1.7634 1.1502 1.1502 1.1281 1.1281 0.7486
0.7486 0.5736 0.0753 0.5211 0.1138 0.4298 0.4298 0.1562 0.3479 0.3294
0.2959 0.2796 0.2673 0.2444 0.2444 0.2213 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654065.08873897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73607539
PAW double counting = 180486.29861935 -178947.54998177
entropy T*S EENTRO = -0.05700878
eigenvalues EBANDS = -26965.84916363
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82291197 eV
energy without entropy = -1135.76590319 energy(sigma->0) = -1135.80390905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1685: real time 0.1685
SETDIJ: cpu time 0.0616: real time 0.0617
EDDAV: cpu time 114.2795: real time 114.3750
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6145: real time 0.6258
MIXING: cpu time 0.0280: real time 0.0280
--------------------------------------------
LOOP: cpu time 115.1562: real time 115.2631
eigenvalue-minimisations : 7856
total energy-change (2. order) :-0.4435528E-03 (-0.1545977E-04)
number of electron 1526.0004524 magnetization
augmentation part 271.4746203 magnetization
Broyden mixing:
rms(total) = 0.49827E-02 rms(broyden)= 0.49801E-02
rms(prec ) = 0.63345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
3.6396 2.9959 2.2219 1.7655 1.7655 1.4508 1.4508 1.0621 1.0621 0.8518
0.7621 0.7621 0.0753 0.1138 0.4925 0.4459 0.4459 0.3815 0.1562 0.3445
0.3168 0.2795 0.2722 0.2445 0.2445 0.2543 0.2212 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654067.19301244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.74129270
PAW double counting = 180486.84067395 -178948.08506560
entropy T*S EENTRO = -0.05659842
eigenvalues EBANDS = -26963.75793214
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82335553 eV
energy without entropy = -1135.76675710 energy(sigma->0) = -1135.80448939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1686: real time 0.1686
SETDIJ: cpu time 0.0630: real time 0.0629
EDDAV: cpu time 109.3391: real time 109.3991
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6623: real time 0.6702
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 110.2668: real time 110.3346
eigenvalue-minimisations : 7368
total energy-change (2. order) :-0.5133004E-03 (-0.1519664E-04)
number of electron 1526.0004525 magnetization
augmentation part 271.4730291 magnetization
Broyden mixing:
rms(total) = 0.45752E-02 rms(broyden)= 0.45725E-02
rms(prec ) = 0.54081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
4.8268 2.6932 2.1609 1.7637 1.7637 1.6278 1.6278 1.0820 1.0820 0.8700
0.7626 0.7626 0.0753 0.1138 0.5212 0.4897 0.4365 0.4365 0.1562 0.3700
0.3423 0.3045 0.2835 0.2700 0.2444 0.2444 0.2471 0.2213 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654070.23675056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.75050313
PAW double counting = 180489.40157270 -178950.63402225
entropy T*S EENTRO = -0.05695368
eigenvalues EBANDS = -26960.73550460
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82386883 eV
energy without entropy = -1135.76691515 energy(sigma->0) = -1135.80488427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1949: real time 0.1949
SETDIJ: cpu time 0.0633: real time 0.0633
EDDAV: cpu time 104.2171: real time 104.2726
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6893: real time 0.6967
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 105.1997: real time 105.2626
eigenvalue-minimisations : 6856
total energy-change (2. order) :-0.2199363E-03 (-0.6274716E-05)
number of electron 1526.0004525 magnetization
augmentation part 271.4733309 magnetization
Broyden mixing:
rms(total) = 0.39451E-02 rms(broyden)= 0.39438E-02
rms(prec ) = 0.52173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
5.4181 2.7993 2.1473 2.1473 1.7618 1.7618 1.3550 1.1249 1.1249 0.7802
0.7802 0.7709 0.7709 0.0753 0.4987 0.4463 0.4463 0.1138 0.3785 0.3785
0.1562 0.3137 0.3137 0.2809 0.2715 0.2441 0.2441 0.2470 0.2212 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654071.58142081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.75119815
PAW double counting = 180487.44940775 -178948.68711508
entropy T*S EENTRO = -0.05724062
eigenvalues EBANDS = -26959.38620458
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82408876 eV
energy without entropy = -1135.76684814 energy(sigma->0) = -1135.80500856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1777: real time 0.1777
SETDIJ: cpu time 0.0773: real time 0.0773
EDDAV: cpu time 97.3173: real time 97.3703
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.7623: real time 0.7696
MIXING: cpu time 0.0313: real time 0.0313
--------------------------------------------
LOOP: cpu time 98.3692: real time 98.4295
eigenvalue-minimisations : 6328
total energy-change (2. order) :-0.1145866E-03 (-0.4231083E-05)
number of electron 1526.0004525 magnetization
augmentation part 271.4747963 magnetization
Broyden mixing:
rms(total) = 0.20513E-02 rms(broyden)= 0.20502E-02
rms(prec ) = 0.23567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
5.6181 2.7725 2.2448 2.2448 1.7617 1.7617 1.3713 1.1477 1.1477 0.8221
0.8221 0.7461 0.7461 0.0753 0.5336 0.1138 0.4467 0.4467 0.4010 0.4010
0.1562 0.3225 0.3225 0.2918 0.2769 0.2743 0.2443 0.2443 0.2438 0.2213
0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654072.17154030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.74239301
PAW double counting = 180478.42150420 -178939.69035091
entropy T*S EENTRO = -0.05702763
eigenvalues EBANDS = -26958.75646815
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82420335 eV
energy without entropy = -1135.76717573 energy(sigma->0) = -1135.80519414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1618: real time 0.1618
SETDIJ: cpu time 0.0540: real time 0.0540
EDDAV: cpu time 87.5332: real time 87.5843
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6426: real time 0.6495
MIXING: cpu time 0.0362: real time 0.0362
--------------------------------------------
LOOP: cpu time 88.4321: real time 88.4900
eigenvalue-minimisations : 5400
total energy-change (2. order) :-0.3755689E-04 (-0.1283979E-05)
number of electron 1526.0004525 magnetization
augmentation part 271.4753810 magnetization
Broyden mixing:
rms(total) = 0.12508E-02 rms(broyden)= 0.12504E-02
rms(prec ) = 0.14588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
5.6794 2.6163 2.2671 2.2671 1.7604 1.7604 1.5888 1.1712 1.1712 0.8577
0.8577 0.7178 0.7178 0.6822 0.0753 0.4893 0.4893 0.1138 0.4195 0.4195
0.1562 0.3549 0.3408 0.3091 0.2849 0.2704 0.2618 0.2448 0.2448 0.2421
0.2213 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654072.35208100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73890127
PAW double counting = 180475.77294570 -178937.05375314
entropy T*S EENTRO = -0.05697798
eigenvalues EBANDS = -26958.56056220
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82424091 eV
energy without entropy = -1135.76726293 energy(sigma->0) = -1135.80524825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1722: real time 0.1721
SETDIJ: cpu time 0.0691: real time 0.0691
EDDAV: cpu time 74.9451: real time 74.9979
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6550: real time 0.6621
MIXING: cpu time 0.0469: real time 0.0469
--------------------------------------------
LOOP: cpu time 75.8924: real time 75.9523
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.1854147E-04 (-0.3687488E-06)
number of electron 1526.0004525 magnetization
augmentation part 271.4753328 magnetization
Broyden mixing:
rms(total) = 0.11517E-02 rms(broyden)= 0.11516E-02
rms(prec ) = 0.14501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9227
5.8060 2.4051 2.2901 2.2901 1.7599 1.7599 1.9705 1.2208 1.2208 0.9496
0.9496 0.7784 0.7466 0.7466 0.0753 0.5001 0.5001 0.1138 0.4268 0.4268
0.3734 0.3734 0.1562 0.3153 0.3153 0.2785 0.2746 0.2213 0.2219 0.2519
0.2472 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654072.40671769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73908796
PAW double counting = 180477.03852314 -178938.31871527
entropy T*S EENTRO = -0.05702760
eigenvalues EBANDS = -26958.50669643
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82425945 eV
energy without entropy = -1135.76723185 energy(sigma->0) = -1135.80525025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2365: real time 0.2365
SETDIJ: cpu time 0.0513: real time 0.0513
EDDAV: cpu time 81.8601: real time 81.9130
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6927: real time 0.7016
MIXING: cpu time 0.1188: real time 0.1189
--------------------------------------------
LOOP: cpu time 82.9638: real time 83.0255
eigenvalue-minimisations : 4792
total energy-change (2. order) :-0.2617840E-04 (-0.3995872E-06)
number of electron 1526.0004525 magnetization
augmentation part 271.4755470 magnetization
Broyden mixing:
rms(total) = 0.99537E-03 rms(broyden)= 0.99525E-03
rms(prec ) = 0.12699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9504
6.2062 3.0169 2.4257 2.4257 1.7623 1.7623 1.7870 1.1674 1.1674 1.1184
0.9929 0.9929 0.7496 0.7496 0.5591 0.0753 0.4846 0.4531 0.4531 0.1138
0.3906 0.3906 0.1562 0.3249 0.3249 0.2939 0.2811 0.2712 0.2213 0.2219
0.2488 0.2441 0.2441 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654072.46430520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73767252
PAW double counting = 180476.80770985 -178938.09270630
entropy T*S EENTRO = -0.05704196
eigenvalues EBANDS = -26958.44290097
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82428563 eV
energy without entropy = -1135.76724366 energy(sigma->0) = -1135.80527164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1993: real time 0.1994
SETDIJ: cpu time 0.0633: real time 0.0633
EDDAV: cpu time 87.7036: real time 87.7612
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6558: real time 0.6655
MIXING: cpu time 0.0391: real time 0.0391
--------------------------------------------
LOOP: cpu time 88.6653: real time 88.7327
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.3074846E-04 (-0.7883704E-06)
number of electron 1526.0004525 magnetization
augmentation part 271.4761841 magnetization
Broyden mixing:
rms(total) = 0.37602E-03 rms(broyden)= 0.37528E-03
rms(prec ) = 0.56100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
6.4080 3.1009 2.5267 2.5267 1.7627 1.7627 1.5280 1.5280 1.1709 1.1709
0.9338 0.9338 0.7473 0.7473 0.5863 0.5863 0.0753 0.1138 0.4614 0.4614
0.4640 0.3879 0.3879 0.1562 0.3208 0.3208 0.2895 0.2790 0.2719 0.2213
0.2219 0.2441 0.2441 0.2474 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654072.56418429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73325526
PAW double counting = 180473.76817068 -178935.06804110
entropy T*S EENTRO = -0.05696895
eigenvalues EBANDS = -26958.32383441
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82431638 eV
energy without entropy = -1135.76734742 energy(sigma->0) = -1135.80532673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1898: real time 0.1897
SETDIJ: cpu time 0.0675: real time 0.0675
EDDAV: cpu time 76.3764: real time 76.4315
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 76.6384: real time 76.6935
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.5257345E-05 (-0.1804979E-06)
number of electron 1526.0004525 magnetization
augmentation part 271.4761841 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 459650.21527589
-Hartree energ DENC = -654072.60720702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.73225059
PAW double counting = 180472.94756066 -178934.25062667
entropy T*S EENTRO = -0.05698663
eigenvalues EBANDS = -26958.27659900
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.82432163 eV
energy without entropy = -1135.76733500 energy(sigma->0) = -1135.80532609
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.3452 2 -74.3661 3 -74.6235 4 -74.6382 5 -74.6476
6 -74.6338 7 -74.4556 8 -74.5137 9 -74.6115 10 -74.5977
11 -74.5416 12 -74.5767 13 -74.3496 14 -74.1684 15 -74.6173
16 -74.6357 17 -74.6443 18 -74.6247 19 -74.5356 20 -74.5134
21 -74.6127 22 -74.4764 23 -74.5440 24 -74.5745 25 -74.3475
26 -74.0233 27 -74.6229 28 -74.6325 29 -74.6396 30 -74.6201
31 -74.3273 32 -74.5135 33 -74.6121 34 -74.3937 35 -74.5566
36 -74.5755 37 -74.3475 38 -74.3402 39 -74.6226 40 -74.6370
41 -74.6395 42 -74.6414 43 -74.3267 44 -74.5141 45 -74.6120
46 -74.5634 47 -74.5560 48 -74.5748 49 -74.3481 50 -74.1368
51 -74.6190 52 -74.6421 53 -74.6410 54 -74.6444 55 -74.5523
56 -74.5122 57 -74.6079 58 -74.4448 59 -74.5827 60 -74.5775
61 -74.3402 62 -74.1671 63 -74.6287 64 -74.6355 65 -74.6438
66 -74.6249 67 -74.2295 68 -74.5135 69 -74.6123 70 -74.4758
71 -74.4954 72 -74.5745 73 -74.3495 74 -74.3692 75 -74.6173
76 -74.6409 77 -74.6445 78 -74.6596 79 -74.5334 80 -74.5146
81 -74.6127 82 -74.5082 83 -74.5435 84 -74.5738 85 -74.3476
86 -74.3380 87 -74.6174 88 -74.6369 89 -74.6461 90 -74.6413
91 -74.2613 92 -74.5140 93 -74.6077 94 -74.5636 95 -74.5462
96 -74.5748 97 -74.3480 98 -74.3654 99 -74.6190 100 -74.6382
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E-fermi : 7.1493 XC(G=0): -9.8396 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6433: real time 0.6502
FORLOC: cpu time 0.2154: real time 0.2154
FORNL : cpu time 14.4541: real time 14.4623
STRESS: cpu time 44.3864: real time 44.3854
FORCOR: cpu time 0.4737: real time 0.4736
FORHAR: cpu time 0.2736: real time 0.2735
MIXING: cpu time 0.0467: real time 0.0467
OFIELD: cpu time 0.0000: real time 0.0000
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 575470.17603575462.22020************ 424.19503 -110.07326 113.95466
Hartree632825.98668632821.46079************ 209.35889 -88.84615 91.55637
E(xc) -7324.18817 -7324.19674 -7331.93753 0.52918 -0.10408 0.10474
Local ************************************ -623.37539 206.22321 -212.76169
n-local -2706.11098 -2706.13927 -2756.22560 1.87804 -3.36546 3.32243
augment 3845.69153 3845.68054 3843.98499 -1.39456 0.22129 -0.20996
Kinetic 27421.47135 27421.48461 27406.20774 -7.43946 -2.79471 2.76825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -75.7833792 -75.8570558 -67.2245967 3.7517402 1.2608568 -1.2652108
in kB -47.7579945 -47.8044248 -42.3643278 2.3643125 0.7945804 -0.7973243
external PRESSURE = -45.9755823 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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-.671E-01 -.185E-01 0.305E+04 0.585E-01 0.166E-01 -.305E+04 0.610E-02 -.977E-02 0.108E+00 0.590E-04 0.435E-04 0.261E-01
-.237E+01 -.130E+01 0.655E+04 0.237E+01 0.130E+01 -.654E+04 -.720E-02 -.383E-03 -.820E+01 0.524E-03 0.113E-02 -.903E-02
0.491E+01 -.254E+03 -.635E+04 -.553E+01 0.253E+03 0.635E+04 0.309E+00 0.189E+01 0.772E+01 -.750E-03 -.161E-02 -.676E-02
0.273E+01 -.873E-01 -.647E+03 -.270E+01 0.788E-01 0.647E+03 -.282E-01 0.361E-02 -.592E-01 0.432E-03 -.164E-04 0.112E-01
0.745E-03 0.228E+00 0.587E+03 0.872E-02 -.237E+00 -.587E+03 -.186E-01 -.319E-02 0.461E-01 0.225E-04 -.464E-04 0.203E-01
0.225E+00 -.402E-01 0.182E+04 -.219E+00 0.282E-01 -.182E+04 -.104E-01 -.137E-02 0.835E-01 0.248E-03 0.770E-04 0.275E-01
-.275E+00 -.888E+00 -.187E+04 0.221E+00 0.880E+00 0.187E+04 0.416E-02 -.108E-01 -.106E+00 0.851E-04 0.212E-03 0.837E-02
0.195E+03 0.285E+02 -.520E+04 -.194E+03 -.275E+02 0.520E+04 -.152E+01 -.122E+01 0.244E+00 0.143E-02 -.351E-02 0.156E-02
-.432E+00 -.677E+00 0.553E+04 0.436E+00 0.681E+00 -.554E+04 0.230E-03 0.222E-02 0.119E+01 0.954E-06 0.897E-03 -.202E-02
-.254E+00 -.173E+00 0.429E+04 0.248E+00 0.159E+00 -.429E+04 0.824E-02 0.735E-02 -.513E+00 0.325E-03 0.445E-03 0.130E-01
-.145E+02 -.498E+02 -.423E+04 0.141E+02 0.497E+02 0.423E+04 0.471E+00 -.482E-02 0.110E+01 -.238E-03 0.917E-03 0.316E-02
0.309E+02 -.138E+00 -.310E+04 -.311E+02 0.199E+00 0.310E+04 0.115E+00 -.123E+00 -.823E-01 0.119E-02 -.172E-03 0.709E-02
-.500E-01 -.374E-01 0.305E+04 0.546E-01 0.386E-01 -.305E+04 0.497E-03 0.956E-02 0.966E-01 -.558E-04 0.159E-03 0.257E-01
0.957E+01 -.985E+01 -.340E+04 -.941E+01 0.969E+01 0.340E+04 -.309E+00 0.299E+00 -.794E+01 0.737E-03 -.113E-02 -.186E-01
-----------------------------------------------------------------------------------------------
0.185E+00 -.120E+00 0.101E+02 0.129E-11 -.790E-12 -.296E-10 -.204E+00 0.135E+00 -.105E+02 0.462E-03 -.168E-02 0.890E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78126 0.78483 5.78050 -0.006375 0.006563 0.963012
2.59509 2.37544 23.06942 -0.182604 0.324833 -0.111488
0.78126 0.78483 15.17726 0.008013 -0.008686 0.174690
2.34737 2.35094 13.61115 0.012709 0.009438 -0.119266
0.78126 0.78483 12.04505 -0.012408 0.012796 0.144874
2.34737 2.35094 16.74337 0.017599 0.049272 -0.001146
0.83625 0.72802 21.72127 -2.261112 2.281109 -1.644043
2.34737 2.35094 7.34670 -0.007832 -0.003435 -1.367695
0.78126 0.78483 8.91283 -0.004602 0.004420 -0.011328
2.34737 2.35094 19.87559 0.082570 -0.053101 0.979058
0.78126 0.78483 18.30948 -0.070527 0.069563 0.739680
2.34737 2.35094 10.47894 -0.010919 -0.005068 -0.093457
0.78126 3.91705 5.78050 -0.003227 0.004924 0.976161
2.29579 5.49854 23.00217 -0.438471 -0.677793 1.023808
0.78126 3.91705 15.17726 0.004212 -0.049227 0.238030
2.34737 5.48316 13.61115 -0.017181 -0.017302 -0.166393
0.78126 3.91705 12.04505 -0.015756 -0.022142 0.133031
2.34737 5.48316 16.74337 0.002849 -0.045974 -0.203049
0.89824 4.02323 21.66942 -2.180211 -1.542499 -1.139283
2.34737 5.48316 7.34670 0.001815 -0.003444 -1.405927
0.78126 3.91705 8.91283 -0.007792 -0.002337 0.004149
2.34737 5.48316 19.87559 0.347697 0.186683 0.476705
0.78126 3.91705 18.30948 0.013054 -0.037344 0.816458
2.34737 5.48316 10.47894 -0.007655 -0.005490 -0.127686
0.78126 7.04927 5.78050 -0.011692 -0.008107 0.989184
2.29048 8.67200 22.81015 1.225715 -1.214638 3.821175
0.78126 7.04927 15.17726 -0.006076 0.009597 0.197527
2.34737 8.61538 13.61115 -0.025524 0.025222 -0.209320
0.78126 7.04927 12.04505 -0.007837 0.006985 0.132923
2.34737 8.61538 16.74337 -0.031879 0.033646 -0.274149
0.90208 7.12769 21.68523 -1.717385 -1.356183 -3.141602
2.34737 8.61538 7.34670 -0.001177 0.001594 -1.428326
0.78126 7.04927 8.91283 0.013096 -0.017450 0.001807
2.34737 8.61538 19.87559 0.078728 -0.079922 -0.006165
0.78126 7.04927 18.30948 -0.079979 -0.076156 0.761445
2.34737 8.61538 10.47894 0.001320 -0.000895 -0.139039
3.91348 0.78483 5.78050 0.007788 0.011439 0.988586
5.27478 2.29545 23.25295 -0.140890 -0.412585 -0.573501
3.91348 0.78483 15.17726 -0.009533 0.004778 0.198352
5.47959 2.35094 13.61115 -0.032118 0.004924 -0.141645
3.91348 0.78483 12.04505 -0.007180 0.008327 0.132835
5.47959 2.35094 16.74337 -0.054054 0.001700 -0.091354
3.83454 0.66690 21.68637 1.355333 1.697292 -3.163538
5.47959 2.35094 7.34670 0.000896 -0.007962 -1.381211
3.91348 0.78483 8.91283 0.017315 -0.013310 0.001648
5.47959 2.35094 19.87559 -0.297023 -0.472569 0.835772
3.91348 0.78483 18.30948 0.076352 0.081285 0.763996
5.47959 2.35094 10.47894 0.011281 0.002402 -0.107618
3.91348 3.91705 5.78050 -0.000975 0.008905 0.981421
6.21102 4.75079 23.46808 -3.141163 3.124267 7.149342
3.91348 3.91705 15.17726 0.004846 -0.001136 0.139820
5.47959 5.48316 13.61115 0.025277 -0.025754 -0.137189
3.91348 3.91705 12.04505 0.013034 0.003740 0.109301
5.47959 5.48316 16.74337 -0.007897 0.007511 -0.086645
3.92054 3.88309 21.52488 0.169320 0.583984 0.032610
5.47959 5.48316 7.34670 0.001318 -0.001435 -1.425064
3.91348 3.91705 8.91283 0.006225 -0.003043 0.018588
5.47959 5.48316 19.87559 -0.744834 0.752060 -0.210501
3.91348 3.91705 18.30948 0.063916 0.077415 0.567106
5.47959 5.48316 10.47894 0.002992 -0.002990 -0.110030
3.91348 7.04927 5.78050 0.005220 -0.005045 0.988912
5.46730 8.67271 22.99489 0.618619 0.339277 1.068254
3.91348 7.04927 15.17726 -0.006359 0.006899 0.238571
5.47959 8.61538 13.61115 0.016923 0.017198 -0.166787
3.91348 7.04927 12.04505 -0.000320 -0.000177 0.122315
5.47959 8.61538 16.74337 0.046428 -0.000905 -0.205352
4.13418 6.82297 23.36877 1.844900 -1.731295 0.994257
5.47959 8.61538 7.34670 0.004002 -0.001650 -1.408124
3.91348 7.04927 8.91283 -0.006044 0.005579 -0.009603
5.47959 8.61538 19.87559 -0.183892 -0.340650 0.469406
3.91348 7.04927 18.30948 0.065216 -0.066021 0.791702
5.47959 8.61538 10.47894 0.005640 0.008240 -0.129126
7.04570 0.78483 5.78050 -0.004600 0.003394 0.975690
8.47590 2.48851 22.94183 0.095221 -0.077429 -0.126620
7.04570 0.78483 15.17726 0.049695 -0.004213 0.236823
8.61181 2.35094 13.61115 -0.007083 0.007126 -0.243920
7.04570 0.78483 12.04505 0.022314 0.016310 0.132624
8.61181 2.35094 16.74337 -0.018414 0.016888 -0.243656
6.94159 0.66729 21.67146 1.534385 2.208131 -1.173319
8.61181 2.35094 7.34670 -0.006786 0.006959 -1.401912
7.04570 0.78483 8.91283 0.002444 0.007447 0.003927
8.61181 2.35094 19.87559 0.059001 -0.055656 0.976745
7.04570 0.78483 18.30948 0.038012 -0.011649 0.817069
8.61181 2.35094 10.47894 -0.002980 0.002713 -0.137847
7.04570 3.91705 5.78050 0.009437 -0.009313 0.963717
8.66574 5.68415 23.25296 0.432141 0.139958 -0.568369
7.04570 3.91705 15.17726 0.023265 -0.023285 0.277524
8.61181 5.48316 13.61115 -0.004521 0.032451 -0.141637
7.04570 3.91705 12.04505 0.002882 -0.002871 0.089653
8.61181 5.48316 16.74337 -0.002242 0.053411 -0.092921
6.85829 4.10663 21.68177 4.064218 -4.088377 -7.602321
8.61181 5.48316 7.34670 0.008132 -0.001211 -1.381289
7.04570 3.91705 8.91283 0.001152 -0.000936 0.008578
8.61181 5.48316 19.87559 0.474577 0.294972 0.828230
7.04570 3.91705 18.30948 -0.045424 0.047718 0.753477
8.61181 5.48316 10.47894 -0.002251 -0.011763 -0.108214
7.04570 7.04927 5.78050 -0.009061 0.000807 0.982134
8.58767 8.36583 23.06785 -0.313666 0.198076 -0.087542
7.04570 7.04927 15.17726 0.001439 -0.005023 0.141307
8.61181 8.61538 13.61115 -0.008974 -0.012379 -0.118837
7.04570 7.04927 12.04505 -0.003444 -0.013400 0.109968
8.61181 8.61538 16.74337 -0.049293 -0.018379 -0.002414
7.08403 7.04203 21.52818 -0.626382 -0.165508 -0.004546
8.61181 8.61538 7.34670 0.003798 0.007758 -1.367767
7.04570 7.04927 8.91283 0.002519 -0.006147 0.018910
8.61181 8.61538 19.87559 0.061331 -0.080430 0.975804
7.04570 7.04927 18.30948 -0.077031 -0.061919 0.573762
8.61181 8.61538 10.47894 0.005141 0.010761 -0.094117
4.81001 6.14085 26.61544 -0.140665 0.134859 -2.198559
-----------------------------------------------------------------------------------
total drift: -0.018366 0.013088 0.523842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1135.8243216335 eV
energy without entropy= -1135.7673350004 energy(sigma->0) = -1135.80532609
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2858: real time 0.2857
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 5524.0147: real time 5527.0591
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 2.161 5.894 3.456 11.511
3 2.173 5.997 3.357 11.527
4 2.174 5.997 3.355 11.526
5 2.174 5.997 3.351 11.523
6 2.174 5.997 3.352 11.523
7 2.168 5.966 3.392 11.526
8 2.173 5.987 3.348 11.508
9 2.172 5.993 3.359 11.524
10 2.160 5.973 3.326 11.459
11 2.173 5.991 3.358 11.522
12 2.173 5.996 3.362 11.530
13 2.143 5.871 3.405 11.420
14 2.176 5.905 3.579 11.659
15 2.174 5.996 3.359 11.529
16 2.174 5.996 3.356 11.526
17 2.174 5.997 3.352 11.523
18 2.174 5.995 3.356 11.525
19 2.168 5.961 3.363 11.491
20 2.173 5.987 3.349 11.509
21 2.172 5.993 3.359 11.524
22 2.160 5.964 3.332 11.456
23 2.172 5.992 3.357 11.522
24 2.173 5.996 3.362 11.530
25 2.143 5.871 3.406 11.420
26 2.191 5.923 3.646 11.760
27 2.174 5.996 3.358 11.528
28 2.174 5.996 3.357 11.527
29 2.174 5.997 3.352 11.524
30 2.175 5.995 3.355 11.525
31 2.191 5.983 3.463 11.637
32 2.173 5.987 3.349 11.509
33 2.172 5.993 3.359 11.524
34 2.160 5.970 3.345 11.475
35 2.172 5.990 3.359 11.522
36 2.173 5.996 3.362 11.530
37 2.143 5.871 3.406 11.420
38 2.154 5.889 3.429 11.472
39 2.174 5.996 3.358 11.528
40 2.174 5.997 3.355 11.526
41 2.174 5.997 3.352 11.524
42 2.174 5.997 3.352 11.523
43 2.191 5.983 3.464 11.638
44 2.173 5.987 3.348 11.508
45 2.172 5.993 3.359 11.524
46 2.158 5.965 3.335 11.458
47 2.172 5.990 3.359 11.522
48 2.173 5.996 3.362 11.530
49 2.143 5.871 3.406 11.420
50 2.160 5.897 3.743 11.800
51 2.174 5.996 3.359 11.529
52 2.174 5.997 3.354 11.525
53 2.174 5.997 3.352 11.523
54 2.173 5.994 3.358 11.525
55 2.168 5.973 3.347 11.488
56 2.173 5.987 3.348 11.509
57 2.172 5.993 3.360 11.525
58 2.160 5.955 3.369 11.485
59 2.173 5.993 3.354 11.520
60 2.173 5.996 3.361 11.530
61 2.142 5.871 3.407 11.421
62 2.176 5.904 3.577 11.657
63 2.174 5.996 3.358 11.528
64 2.174 5.996 3.356 11.526
65 2.174 5.997 3.352 11.523
66 2.174 5.995 3.356 11.525
67 2.151 5.882 3.584 11.617
68 2.173 5.987 3.349 11.509
69 2.172 5.993 3.360 11.524
70 2.160 5.964 3.331 11.455
71 2.177 5.986 3.361 11.525
72 2.173 5.996 3.362 11.530
73 2.143 5.871 3.405 11.420
74 2.147 5.870 3.400 11.417
75 2.174 5.996 3.359 11.529
76 2.174 5.997 3.354 11.525
77 2.174 5.997 3.352 11.523
78 2.174 5.995 3.351 11.520
79 2.168 5.961 3.366 11.495
80 2.173 5.987 3.347 11.508
81 2.172 5.993 3.359 11.524
82 2.149 5.962 3.304 11.415
83 2.172 5.992 3.357 11.522
84 2.173 5.996 3.362 11.531
85 2.143 5.871 3.406 11.420
86 2.154 5.890 3.429 11.472
87 2.173 5.996 3.360 11.529
88 2.174 5.997 3.355 11.526
89 2.174 5.998 3.350 11.522
90 2.174 5.997 3.352 11.523
91 2.183 5.988 3.675 11.846
92 2.173 5.987 3.348 11.508
93 2.172 5.993 3.360 11.524
94 2.158 5.965 3.335 11.459
95 2.174 5.993 3.354 11.521
96 2.173 5.996 3.362 11.530
97 2.143 5.871 3.406 11.420
98 2.161 5.894 3.458 11.513
99 2.174 5.996 3.359 11.529
100 2.174 5.997 3.355 11.526
101 2.174 5.997 3.352 11.523
102 2.174 5.997 3.352 11.523
103 2.168 5.973 3.349 11.490
104 2.173 5.987 3.348 11.508
105 2.172 5.993 3.360 11.525
106 2.160 5.973 3.326 11.459
107 2.173 5.993 3.354 11.520
108 2.173 5.996 3.362 11.530
109 1.187 0.607 9.855 11.649
--------------------------------------------------
tot 235.41 645.45 374.84 1255.71
total amount of memory used by VASP MPI-rank0 436019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22866. 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): 5690.722
User time (sec): 4903.053
System time (sec): 787.668
Elapsed time (sec): 5713.023
Maximum memory used (kb): 909032.
Average memory used (kb): 0.
Minor page faults: 908691
Major page faults: 0
Voluntary context switches: 72689