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 0.083 0.201- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.268 0.255 0.799- 43 2.43 55 2.50 19 2.72 7 2.74 38 2.82 14 3.11
3 0.083 0.083 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.250 0.250 0.473- 17 2.71 5 2.71 53 2.71 41 2.71 15 2.71 51 2.71 3 2.71 39 2.71
5 0.083 0.083 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.250 0.250 0.582- 15 2.71 3 2.71 51 2.71 39 2.71 23 2.71 11 2.71 59 2.71 47 2.71
7 0.090 0.076 0.751- 26 2.55 74 2.72 98 2.74 2 2.74 34 2.75 106 2.82 10 2.82 82 2.90
31 2.95 43 2.95
8 0.250 0.250 0.255- 21 2.71 9 2.71 57 2.71 45 2.71 13 2.71 49 2.71 1 2.71 37 2.71
9 0.083 0.083 0.310- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.250 0.250 0.690- 23 2.71 11 2.71 59 2.71 47 2.71 43 2.73 19 2.73 55 2.78 7 2.82
11 0.083 0.083 0.636- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71
12 0.250 0.250 0.364- 21 2.71 9 2.71 57 2.71 45 2.71 17 2.71 53 2.71 5 2.71 41 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.239 0.585 0.796- 19 2.54 67 2.55 31 2.60 55 2.70 86 3.01 26 3.05 22 3.06 2 3.11
109 3.15
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.250 0.583 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 27 2.71 63 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.250 0.583 0.582- 15 2.71 51 2.71 27 2.71 63 2.71 23 2.71 59 2.71 35 2.71 71 2.71
19 0.088 0.418 0.747- 14 2.54 74 2.68 2 2.72 22 2.72 10 2.73 94 2.78 82 2.79 86 2.83
91 3.10 55 3.10
20 0.250 0.583 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 25 2.71 61 2.71
21 0.083 0.417 0.310- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.250 0.583 0.690- 23 2.71 59 2.71 35 2.71 71 2.71 19 2.72 55 2.81 31 2.91 67 2.92
14 3.06
23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.250 0.583 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 29 2.71 65 2.71
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.257 0.909 0.795- 67 2.32 31 2.52 43 2.52 7 2.55 34 3.01 14 3.05 62 3.06
27 0.083 0.750 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 27 2.71 63 2.71
29 0.083 0.750 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71
30 0.250 0.917 0.582- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.078 0.762 0.751- 98 2.44 26 2.52 14 2.60 86 2.63 106 2.73 34 2.79 94 2.86 22 2.91
7 2.95 103 3.05
32 0.250 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 25 2.71 61 2.71
33 0.083 0.750 0.310- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 11 2.71 47 2.71 35 2.71 71 2.71 7 2.75 31 2.79 43 2.79 67 2.86
26 3.01
35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.250 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 29 2.71 65 2.71
37 0.417 0.083 0.201- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.568 0.247 0.804- 43 2.62 55 2.63 50 2.73 2 2.82 79 2.83 91 2.97 62 3.00
39 0.417 0.083 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.583 0.250 0.473- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.417 0.083 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.250 0.582- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71
43 0.404 0.090 0.751- 2 2.43 26 2.52 62 2.60 38 2.62 10 2.73 34 2.79 46 2.86 70 2.92
7 2.95 55 3.05
44 0.583 0.250 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.417 0.083 0.310- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.583 0.250 0.690- 91 2.64 59 2.71 47 2.71 95 2.71 83 2.71 55 2.76 79 2.78 43 2.86
47 0.417 0.083 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.583 0.250 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.417 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.640 0.527 0.812- 91 2.61 86 2.72 38 2.73 109 2.90 55 2.96 103 2.96
51 0.417 0.417 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.583 0.583 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 2.71 99 2.71
53 0.417 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 48 2.71 24 2.71 12 2.71
54 0.583 0.583 0.582- 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.418 0.414 0.749- 2 2.50 38 2.63 14 2.70 46 2.76 10 2.78 58 2.79 22 2.81 50 2.96
43 3.05 19 3.10
56 0.583 0.583 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.417 0.417 0.310- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.583 0.583 0.690- 59 2.71 95 2.71 71 2.71 107 2.71 91 2.75 55 2.79 103 2.80 67 2.97
59 0.417 0.417 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.583 0.583 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 2.71 101 2.71
61 0.417 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.582 0.928 0.796- 79 2.54 67 2.56 43 2.60 103 2.70 38 3.00 70 3.05 26 3.06 98 3.11
109 3.16
63 0.417 0.750 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.417 0.750 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71
66 0.583 0.917 0.582- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.411 0.755 0.756- 26 2.32 14 2.55 62 2.56 34 2.86 22 2.92 70 2.92 58 2.97
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.417 0.750 0.310- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 47 2.71 71 2.71 83 2.71 107 2.71 79 2.72 103 2.81 43 2.92 67 2.92
62 3.05
71 0.417 0.750 0.636- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.750 0.083 0.201- 68 2.71 104 2.71 44 2.71 80 2.71
74 0.912 0.255 0.797- 91 2.61 19 2.68 79 2.68 7 2.72 82 3.08
75 0.750 0.083 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71
76 0.917 0.250 0.473- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.083 0.418- 64 2.71 100 2.71 40 2.71 76 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.917 0.250 0.582- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71
79 0.749 0.078 0.747- 62 2.54 74 2.68 98 2.72 70 2.72 106 2.73 46 2.78 82 2.79 38 2.83
103 3.10 91 3.10
80 0.917 0.250 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.083 0.310- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71
82 0.917 0.250 0.690- 91 2.54 23 2.71 11 2.71 95 2.71 83 2.71 19 2.79 79 2.79 7 2.90
74 3.08
83 0.750 0.083 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71
84 0.917 0.250 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 56 2.71 92 2.71 44 2.71 80 2.71
86 0.920 0.598 0.804- 31 2.63 103 2.63 50 2.72 98 2.82 19 2.83 91 2.97 14 3.01
87 0.750 0.417 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 2.71
88 0.917 0.583 0.473- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.750 0.417 0.418- 52 2.71 88 2.71 40 2.71 76 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.917 0.583 0.582- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.759 0.407 0.740- 82 2.54 50 2.61 74 2.61 46 2.64 94 2.64 58 2.75 38 2.97 86 2.97
95 3.01 19 3.10 79 3.10
92 0.917 0.583 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.750 0.417 0.310- 60 2.71 96 2.71 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71 80 2.71
94 0.917 0.583 0.690- 91 2.64 23 2.71 35 2.71 95 2.71 107 2.71 103 2.76 19 2.78 31 2.86
95 0.750 0.417 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71
91 3.01
96 0.917 0.583 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.750 0.750 0.201- 68 2.71 56 2.71 104 2.71 92 2.71
98 0.912 0.898 0.799- 31 2.44 103 2.49 79 2.72 7 2.74 86 2.82 62 3.11
99 0.750 0.750 0.527- 66 2.71 54 2.71 102 2.71 90 2.71 64 2.71 100 2.71 52 2.71 88 2.71
100 0.917 0.917 0.473- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.750 0.750 0.418- 64 2.71 52 2.71 100 2.71 88 2.71 72 2.71 60 2.71 108 2.71 96 2.71
102 0.917 0.917 0.582- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 35 2.71 83 2.71 107 2.71
103 0.753 0.748 0.749- 98 2.49 86 2.63 62 2.70 94 2.76 106 2.78 58 2.80 70 2.81 50 2.96
31 3.05 79 3.10
104 0.917 0.917 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.750 0.750 0.310- 72 2.71 60 2.71 108 2.71 96 2.71 68 2.71 104 2.71 56 2.71 92 2.71
106 0.917 0.917 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 31 2.73 79 2.73 103 2.78 7 2.82
107 0.750 0.750 0.636- 70 2.71 58 2.71 106 2.71 94 2.71 66 2.71 102 2.71 54 2.71 90 2.71
108 0.917 0.917 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.459 0.707 0.869- 50 2.90 14 3.15 62 3.16
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.083237640 0.083427750 0.200801070
0.268498900 0.254980120 0.798669250
0.083237640 0.083427750 0.527153320
0.249904310 0.250094420 0.472761900
0.083237640 0.083427750 0.418370490
0.249904310 0.250094420 0.581544730
0.090403200 0.076034090 0.751019300
0.249904310 0.250094420 0.255195610
0.083237640 0.083427750 0.309587660
0.249904310 0.250094420 0.690327560
0.083237640 0.083427750 0.635936150
0.249904310 0.250094420 0.363979070
0.083237640 0.416761090 0.200801070
0.238864710 0.585012000 0.796418250
0.083237640 0.416761090 0.527153320
0.249904310 0.583427750 0.472761900
0.083237640 0.416761090 0.418370490
0.249904310 0.583427750 0.581544730
0.088297460 0.417786200 0.747233120
0.249904310 0.583427750 0.255195610
0.083237640 0.416761090 0.309587660
0.249904310 0.583427750 0.690327560
0.083237640 0.416761090 0.635936150
0.249904310 0.583427750 0.363979070
0.083237640 0.750094420 0.200801070
0.257078090 0.909362630 0.794650490
0.083237640 0.750094420 0.527153320
0.249904310 0.916761090 0.472761900
0.083237640 0.750094420 0.418370490
0.249904310 0.916761090 0.581544730
0.077688410 0.762385260 0.750954820
0.249904310 0.916761090 0.255195610
0.083237640 0.750094420 0.309587660
0.249904310 0.916761090 0.690327560
0.083237640 0.750094420 0.635936150
0.249904310 0.916761090 0.363979070
0.416570980 0.083427750 0.200801070
0.568367120 0.246626740 0.803659000
0.416570980 0.083427750 0.527153320
0.583237640 0.250094420 0.472761900
0.416570980 0.083427750 0.418370490
0.583237640 0.250094420 0.581544730
0.404487570 0.089591250 0.751094480
0.583237640 0.250094420 0.255195610
0.416570980 0.083427750 0.309587660
0.583237640 0.250094420 0.690327560
0.416570980 0.083427750 0.635936150
0.583237640 0.250094420 0.363979070
0.416570980 0.416761090 0.200801070
0.639966470 0.526725640 0.812115820
0.416570980 0.416761090 0.527153320
0.583237640 0.583427750 0.472761900
0.416570980 0.416761090 0.418370490
0.583237640 0.583427750 0.581544730
0.418361540 0.413947690 0.748980140
0.583237640 0.583427750 0.255195610
0.416570980 0.416761090 0.309587660
0.583237640 0.583427750 0.690327560
0.416570980 0.416761090 0.635936150
0.583237640 0.583427750 0.363979070
0.416570980 0.750094420 0.200801070
0.581779640 0.927929930 0.796267630
0.416570980 0.750094420 0.527153320
0.583237640 0.916761090 0.472761900
0.416570980 0.750094420 0.418370490
0.583237640 0.916761090 0.581544730
0.410918370 0.755429460 0.756291490
0.583237640 0.916761090 0.255195610
0.416570980 0.750094420 0.309587660
0.583237640 0.916761090 0.690327560
0.416570980 0.750094420 0.635936150
0.583237640 0.916761090 0.363979070
0.749904310 0.083427750 0.200801070
0.912236300 0.254563800 0.797376750
0.749904310 0.083427750 0.527153320
0.916570980 0.250094420 0.472761900
0.749904310 0.083427750 0.418370490
0.916570980 0.250094420 0.581544730
0.748951400 0.078049930 0.747324910
0.916570980 0.250094420 0.255195610
0.749904310 0.083427750 0.309587660
0.916570980 0.250094420 0.690327560
0.749904310 0.083427750 0.635936150
0.916570980 0.250094420 0.363979070
0.749904310 0.416761090 0.200801070
0.919851020 0.598098390 0.803824640
0.749904310 0.416761090 0.527153320
0.916570980 0.583427750 0.472761900
0.749904310 0.416761090 0.418370490
0.916570980 0.583427750 0.581544730
0.759255820 0.407336980 0.740243150
0.916570980 0.583427750 0.255195610
0.749904310 0.416761090 0.309587660
0.916570980 0.583427750 0.690327560
0.749904310 0.416761090 0.635936150
0.916570980 0.583427750 0.363979070
0.749904310 0.750094420 0.200801070
0.911651610 0.897968950 0.798551760
0.749904310 0.750094420 0.527153320
0.916570980 0.916761090 0.472761900
0.749904310 0.750094420 0.418370490
0.916570980 0.916761090 0.581544730
0.753302130 0.748472270 0.749100300
0.916570980 0.916761090 0.255195610
0.749904310 0.750094420 0.309587660
0.916570980 0.916761090 0.690327560
0.749904310 0.750094420 0.635936150
0.916570980 0.916761090 0.363979070
0.458726610 0.707288780 0.868516980
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.202E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 153
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08323764 0.08342775 0.20080107
0.26849890 0.25498012 0.79866925
0.08323764 0.08342775 0.52715332
0.24990431 0.25009442 0.47276190
0.08323764 0.08342775 0.41837049
0.24990431 0.25009442 0.58154473
0.09040320 0.07603409 0.75101930
0.24990431 0.25009442 0.25519561
0.08323764 0.08342775 0.30958766
0.24990431 0.25009442 0.69032756
0.08323764 0.08342775 0.63593615
0.24990431 0.25009442 0.36397907
0.08323764 0.41676109 0.20080107
0.23886471 0.58501200 0.79641825
0.08323764 0.41676109 0.52715332
0.24990431 0.58342775 0.47276190
0.08323764 0.41676109 0.41837049
0.24990431 0.58342775 0.58154473
0.08829746 0.41778620 0.74723312
0.24990431 0.58342775 0.25519561
0.08323764 0.41676109 0.30958766
0.24990431 0.58342775 0.69032756
0.08323764 0.41676109 0.63593615
0.24990431 0.58342775 0.36397907
0.08323764 0.75009442 0.20080107
0.25707809 0.90936263 0.79465049
0.08323764 0.75009442 0.52715332
0.24990431 0.91676109 0.47276190
0.08323764 0.75009442 0.41837049
0.24990431 0.91676109 0.58154473
0.07768841 0.76238526 0.75095482
0.24990431 0.91676109 0.25519561
0.08323764 0.75009442 0.30958766
0.24990431 0.91676109 0.69032756
0.08323764 0.75009442 0.63593615
0.24990431 0.91676109 0.36397907
0.41657098 0.08342775 0.20080107
0.56836712 0.24662674 0.80365900
0.41657098 0.08342775 0.52715332
0.58323764 0.25009442 0.47276190
0.41657098 0.08342775 0.41837049
0.58323764 0.25009442 0.58154473
0.40448757 0.08959125 0.75109448
0.58323764 0.25009442 0.25519561
0.41657098 0.08342775 0.30958766
0.58323764 0.25009442 0.69032756
0.41657098 0.08342775 0.63593615
0.58323764 0.25009442 0.36397907
0.41657098 0.41676109 0.20080107
0.63996647 0.52672564 0.81211582
0.41657098 0.41676109 0.52715332
0.58323764 0.58342775 0.47276190
0.41657098 0.41676109 0.41837049
0.58323764 0.58342775 0.58154473
0.41836154 0.41394769 0.74898014
0.58323764 0.58342775 0.25519561
0.41657098 0.41676109 0.30958766
0.58323764 0.58342775 0.69032756
0.41657098 0.41676109 0.63593615
0.58323764 0.58342775 0.36397907
0.41657098 0.75009442 0.20080107
0.58177964 0.92792993 0.79626763
0.41657098 0.75009442 0.52715332
0.58323764 0.91676109 0.47276190
0.41657098 0.75009442 0.41837049
0.58323764 0.91676109 0.58154473
0.41091837 0.75542946 0.75629149
0.58323764 0.91676109 0.25519561
0.41657098 0.75009442 0.30958766
0.58323764 0.91676109 0.69032756
0.41657098 0.75009442 0.63593615
0.58323764 0.91676109 0.36397907
0.74990431 0.08342775 0.20080107
0.91223630 0.25456380 0.79737675
0.74990431 0.08342775 0.52715332
0.91657098 0.25009442 0.47276190
0.74990431 0.08342775 0.41837049
0.91657098 0.25009442 0.58154473
0.74895140 0.07804993 0.74732491
0.91657098 0.25009442 0.25519561
0.74990431 0.08342775 0.30958766
0.91657098 0.25009442 0.69032756
0.74990431 0.08342775 0.63593615
0.91657098 0.25009442 0.36397907
0.74990431 0.41676109 0.20080107
0.91985102 0.59809839 0.80382464
0.74990431 0.41676109 0.52715332
0.91657098 0.58342775 0.47276190
0.74990431 0.41676109 0.41837049
0.91657098 0.58342775 0.58154473
0.75925582 0.40733698 0.74024315
0.91657098 0.58342775 0.25519561
0.74990431 0.41676109 0.30958766
0.91657098 0.58342775 0.69032756
0.74990431 0.41676109 0.63593615
0.91657098 0.58342775 0.36397907
0.74990431 0.75009442 0.20080107
0.91165161 0.89796895 0.79855176
0.74990431 0.75009442 0.52715332
0.91657098 0.91676109 0.47276190
0.74990431 0.75009442 0.41837049
0.91657098 0.91676109 0.58154473
0.75330213 0.74847227 0.74910030
0.91657098 0.91676109 0.25519561
0.74990431 0.75009442 0.30958766
0.91657098 0.91676109 0.69032756
0.74990431 0.75009442 0.63593615
0.91657098 0.91676109 0.36397907
0.45872661 0.70728878 0.86851698
position of ions in cartesian coordinates (Angst):
0.78215580 0.78394220 5.78172545
2.52299287 2.39596149 22.99632332
0.78215580 0.78394220 15.17848369
2.34826583 2.35005223 13.61237522
0.78215580 0.78394220 12.04626703
2.34826583 2.35005223 16.74459187
0.84948813 0.71446649 21.62432401
2.34826583 2.35005223 7.34792376
0.78215580 0.78394220 8.91405037
2.34826583 2.35005223 19.87680853
0.78215580 0.78394220 18.31070035
2.34826583 2.35005223 10.48015856
0.78215580 3.91616226 5.78172545
2.24453047 5.49715886 22.93150960
0.78215580 3.91616226 15.17848369
2.34826583 5.48227220 13.61237522
0.78215580 3.91616226 12.04626703
2.34826583 5.48227220 16.74459187
0.82970121 3.92579487 21.51530739
2.34826583 5.48227220 7.34792376
0.78215580 3.91616226 8.91405037
2.34826583 5.48227220 19.87680853
0.78215580 3.91616226 18.31070035
2.34826583 5.48227220 10.48015856
0.78215580 7.04838223 5.78172545
2.41567541 8.54497145 22.88060995
0.78215580 7.04838223 15.17848369
2.34826583 8.61449226 13.61237522
0.78215580 7.04838223 12.04626703
2.34826583 8.61449226 16.74459187
0.73001157 7.16387508 21.62246742
2.34826583 8.61449226 7.34792376
0.78215580 7.04838223 8.91405037
2.34826583 8.61449226 19.87680853
0.78215580 7.04838223 18.31070035
2.34826583 8.61449226 10.48015856
3.91437586 0.78394220 5.78172545
5.34075258 2.31746762 23.13999468
3.91437586 0.78394220 15.17848369
5.48048580 2.35005223 13.61237522
3.91437586 0.78394220 12.04626703
5.48048580 2.35005223 16.74459187
3.80083217 0.84185852 21.62648869
5.48048580 2.35005223 7.34792376
3.91437586 0.78394220 8.91405037
5.48048580 2.35005223 19.87680853
3.91437586 0.78394220 18.31070035
5.48048580 2.35005223 10.48015856
3.91437586 3.91616226 5.78172545
6.01354733 4.94946175 23.38349444
3.91437586 3.91616226 15.17848369
5.48048580 5.48227220 13.61237522
3.91437586 3.91616226 12.04626703
5.48048580 5.48227220 16.74459187
3.93120115 3.88972570 21.56560987
5.48048580 5.48227220 7.34792376
3.91437586 3.91616226 8.91405037
5.48048580 5.48227220 19.87680853
3.91437586 3.91616226 18.31070035
5.48048580 5.48227220 10.48015856
3.91437586 7.04838223 5.78172545
5.46678547 8.71944206 22.92717275
3.91437586 7.04838223 15.17848369
5.48048580 8.61449226 13.61237522
3.91437586 7.04838223 12.04626703
5.48048580 8.61449226 16.74459187
3.86126021 7.09851379 21.77612776
5.48048580 8.61449226 7.34792376
3.91437586 7.04838223 8.91405037
5.48048580 8.61449226 19.87680853
3.91437586 7.04838223 18.31070035
5.48048580 8.61449226 10.48015856
7.04659583 0.78394220 5.78172545
8.57197435 2.39204948 22.95910798
7.04659583 0.78394220 15.17848369
8.61270586 2.35005223 13.61237522
7.04659583 0.78394220 12.04626703
8.61270586 2.35005223 16.74459187
7.03764166 0.73340866 21.51795033
8.61270586 2.35005223 7.34792376
7.04659583 0.78394220 8.91405037
8.61270586 2.35005223 19.87680853
7.04659583 0.78394220 18.31070035
8.61270586 2.35005223 10.48015856
7.04659583 3.91616226 5.78172545
8.64352729 5.62012722 23.14476401
7.04659583 3.91616226 15.17848369
8.61270586 5.48227220 13.61237522
7.04659583 3.91616226 12.04626703
8.61270586 5.48227220 16.74459187
7.13446879 3.82760711 21.31404309
8.61270586 5.48227220 7.34792376
7.04659583 3.91616226 8.91405037
8.61270586 5.48227220 19.87680853
7.04659583 3.91616226 18.31070035
8.61270586 5.48227220 10.48015856
7.04659583 7.04838223 5.78172545
8.56648022 8.43790891 22.99294039
7.04659583 7.04838223 15.17848369
8.61270586 8.61449226 13.61237522
7.04659583 7.04838223 12.04626703
8.61270586 8.61449226 16.74459187
7.07852399 7.03313944 21.56906967
8.61270586 8.61449226 7.34792376
7.04659583 7.04838223 8.91405037
8.61270586 8.61449226 19.87680853
7.04659583 7.04838223 18.31070035
8.61270586 8.61449226 10.48015856
4.31049799 6.64615219 25.00746996
--------------------------------------------------------------------------------------------------------
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 436013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22860. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1207
Maximum index for augmentation-charges 627 (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 0.0310: real time 0.0310
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.5192: real time 0.5191
SETDIJ: cpu time 0.0731: real time 0.0731
EDDAV: cpu time 142.5978: real time 142.6939
DOS: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 143.2014: real time 143.2974
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.1298844E+05 (-0.7068822E+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 = 483415.26179233
-Hartree energ DENC = -678732.71936085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.58229047
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00729495
eigenvalues EBANDS = -12491.23018575
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12988.44253482 eV
energy without entropy = 12988.43523987 energy(sigma->0) = 12988.44010317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 124.9347: real time 124.9986
DOS: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 124.9409: real time 125.0047
eigenvalue-minimisations : 7888
total energy-change (2. order) :-0.1351291E+05 (-0.1302402E+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 = 483415.26179233
-Hartree energ DENC = -678732.71936085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.58229047
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00471036
eigenvalues EBANDS = -26004.12865047
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.46793521 eV
energy without entropy = -524.46322485 energy(sigma->0) = -524.46636509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 151.7507: real time 151.8137
DOS: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 151.7569: real time 151.8199
eigenvalue-minimisations : 10104
total energy-change (2. order) :-0.6773622E+03 (-0.6441884E+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 = 483415.26179233
-Hartree energ DENC = -678732.71936085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.58229047
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.13685067
eigenvalues EBANDS = -26681.35874328
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1201.83016833 eV
energy without entropy = -1201.69331766 energy(sigma->0) = -1201.78455144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 140.6080: real time 140.6717
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 140.6136: real time 140.6774
eigenvalue-minimisations : 9352
total energy-change (2. order) :-0.3093717E+02 (-0.2964551E+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 = 483415.26179233
-Hartree energ DENC = -678732.71936085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.58229047
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.20344661
eigenvalues EBANDS = -26712.22932093
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.76734193 eV
energy without entropy = -1232.56389532 energy(sigma->0) = -1232.69952639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 148.1515: real time 148.2099
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7017: real time 0.7101
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 148.8696: real time 148.9362
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.1801929E+01 (-0.1762110E+01)
number of electron 1526.0004425 magnetization
augmentation part 254.3349322 magnetization
Broyden mixing:
rms(total) = 0.14580E+02 rms(broyden)= 0.14569E+02
rms(prec ) = 0.14996E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -678732.71936085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.58229047
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.20335807
eigenvalues EBANDS = -26714.03133870
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.56927115 eV
energy without entropy = -1234.36591308 energy(sigma->0) = -1234.50148513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1991: real time 0.1991
SETDIJ: cpu time 0.0812: real time 0.0812
EDDAV: cpu time 159.1165: real time 159.1754
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6912: real time 0.7004
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 160.1038: real time 160.1719
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.6198297E+03 (-0.2116547E+03)
number of electron 1526.0006688 magnetization
augmentation part 269.4571562 magnetization
Broyden mixing:
rms(total) = 0.16918E+02 rms(broyden)= 0.16911E+02
rms(prec ) = 0.30844E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4553
0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -681335.37294429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.76934282
PAW double counting = 174409.99610900 -172702.88179884
entropy T*S EENTRO = 0.00385243
eigenvalues EBANDS = -24393.64736511
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1854.39900112 eV
energy without entropy = -1854.40285355 energy(sigma->0) = -1854.40028526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1969: real time 0.1969
SETDIJ: cpu time 0.0868: real time 0.0868
EDDAV: cpu time 147.1897: real time 147.2411
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.6725: real time 0.6810
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 148.1629: real time 148.2227
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.2099415E+03 (-0.8087632E+03)
number of electron 1526.0008112 magnetization
augmentation part 278.3663246 magnetization
Broyden mixing:
rms(total) = 0.15102E+02 rms(broyden)= 0.15097E+02
rms(prec ) = 0.29931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
1.4024 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -676167.24121317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.38626196
PAW double counting = 176676.64982700 -174981.48328394
entropy T*S EENTRO = -0.00405283
eigenvalues EBANDS = -29337.49881789
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1644.45747600 eV
energy without entropy = -1644.45342317 energy(sigma->0) = -1644.45612506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.3727: real time 0.3727
SETDIJ: cpu time 0.0705: real time 0.0705
EDDAV: cpu time 161.3541: real time 161.4282
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.8136: real time 0.8230
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 162.6279: real time 162.7113
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.2054780E+04 (-0.1727733E+04)
number of electron 1526.0008964 magnetization
augmentation part 292.0061039 magnetization
Broyden mixing:
rms(total) = 0.25675E+02 rms(broyden)= 0.25670E+02
rms(prec ) = 0.55816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5634
1.5270 0.1134 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -676037.26072309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.44900645
PAW double counting = 187415.21075827 -185745.61156732
entropy T*S EENTRO = -0.00820494
eigenvalues EBANDS = -31492.75098489
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3699.23791266 eV
energy without entropy = -3699.22970772 energy(sigma->0) = -3699.23517768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2024: real time 0.2024
SETDIJ: cpu time 0.0767: real time 0.0767
EDDAV: cpu time 153.7283: real time 153.7739
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6853: real time 0.6937
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 154.7107: real time 154.7646
eigenvalue-minimisations : 10352
total energy-change (2. order) : 0.2533737E+04 (-0.3941752E+03)
number of electron 1526.0006659 magnetization
augmentation part 274.7965394 magnetization
Broyden mixing:
rms(total) = 0.88987E+01 rms(broyden)= 0.88884E+01
rms(prec ) = 0.17221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6034
1.8204 0.3980 0.1210 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677064.80069407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.99072684
PAW double counting = 195061.95461491 -193391.80576714
entropy T*S EENTRO = 0.02875045
eigenvalues EBANDS = -27934.60231828
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1165.50088441 eV
energy without entropy = -1165.52963486 energy(sigma->0) = -1165.51046789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.2756: real time 0.2755
EDDAV: cpu time 152.5666: real time 152.6119
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.7085: real time 0.7169
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 153.7873: real time 153.8409
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.3374862E+02 (-0.2691890E+03)
number of electron 1526.0005296 magnetization
augmentation part 268.9912923 magnetization
Broyden mixing:
rms(total) = 0.58933E+01 rms(broyden)= 0.58827E+01
rms(prec ) = 0.89913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5677
1.8322 0.5498 0.2549 0.1269 0.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -678201.14293228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7151.13982515
PAW double counting = 200105.60847074 -198470.08621099
entropy T*S EENTRO = 0.05211484
eigenvalues EBANDS = -26786.55457663
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.24950630 eV
energy without entropy = -1199.30162114 energy(sigma->0) = -1199.26687791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2284: real time 0.2283
SETDIJ: cpu time 0.0977: real time 0.0977
EDDAV: cpu time 148.0777: real time 148.1390
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7554: real time 0.7647
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 149.1784: real time 149.2489
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.4831912E+02 (-0.6510974E+02)
number of electron 1526.0004822 magnetization
augmentation part 267.7423005 magnetization
Broyden mixing:
rms(total) = 0.42081E+01 rms(broyden)= 0.41996E+01
rms(prec ) = 0.43795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5176
1.7369 0.4678 0.4678 0.2280 0.1301 0.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677514.06002995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7146.76518165
PAW double counting = 198987.41265550 -197368.47638076
entropy T*S EENTRO = -0.08031733
eigenvalues EBANDS = -27404.22529835
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1150.93038638 eV
energy without entropy = -1150.85006905 energy(sigma->0) = -1150.90361394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1981: real time 0.1981
SETDIJ: cpu time 0.1089: real time 0.1089
EDDAV: cpu time 144.7705: real time 144.8243
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6928: real time 0.7022
MIXING: cpu time 0.0149: real time 0.0149
--------------------------------------------
LOOP: cpu time 145.7916: real time 145.8547
eigenvalue-minimisations : 9632
total energy-change (2. order) :-0.1400014E+01 (-0.8201849E+01)
number of electron 1526.0004820 magnetization
augmentation part 268.2873620 magnetization
Broyden mixing:
rms(total) = 0.39827E+01 rms(broyden)= 0.39814E+01
rms(prec ) = 0.45010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
1.6137 0.5909 0.5909 0.0749 0.1295 0.2332 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677513.37129439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7143.38628089
PAW double counting = 196775.93457995 -195167.96913075
entropy T*S EENTRO = -0.03564329
eigenvalues EBANDS = -27392.00899568
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.33040040 eV
energy without entropy = -1152.29475710 energy(sigma->0) = -1152.31851930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1988: real time 0.1988
SETDIJ: cpu time 0.0804: real time 0.0804
EDDAV: cpu time 149.6920: real time 149.7419
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6942: real time 0.7013
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 150.6836: real time 150.7406
eigenvalue-minimisations : 9808
total energy-change (2. order) :-0.1540436E+01 (-0.2092245E+01)
number of electron 1526.0004957 magnetization
augmentation part 268.6947337 magnetization
Broyden mixing:
rms(total) = 0.36766E+01 rms(broyden)= 0.36759E+01
rms(prec ) = 0.43287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
1.5803 0.6236 0.6236 0.3421 0.2367 0.0749 0.1283 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677562.82489608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7140.42251026
PAW double counting = 194303.83787256 -192704.23982309
entropy T*S EENTRO = -0.01902518
eigenvalues EBANDS = -27332.78127739
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1153.87083606 eV
energy without entropy = -1153.85181088 energy(sigma->0) = -1153.86449434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1918: real time 0.1918
SETDIJ: cpu time 0.0847: real time 0.0847
EDDAV: cpu time 147.6443: real time 147.6919
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6563: real time 0.6643
MIXING: cpu time 0.0149: real time 0.0149
--------------------------------------------
LOOP: cpu time 148.5980: real time 148.6536
eigenvalue-minimisations : 9536
total energy-change (2. order) : 0.4620249E+01 (-0.6037746E+00)
number of electron 1526.0004874 magnetization
augmentation part 268.9414761 magnetization
Broyden mixing:
rms(total) = 0.32858E+01 rms(broyden)= 0.32856E+01
rms(prec ) = 0.34402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
1.5503 0.7512 0.7512 0.3211 0.3211 0.0749 0.2545 0.1299 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677554.64659481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.36902332
PAW double counting = 193213.60232953 -191616.85477329
entropy T*S EENTRO = -0.03754084
eigenvalues EBANDS = -27332.41683421
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1149.25058742 eV
energy without entropy = -1149.21304658 energy(sigma->0) = -1149.23807380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2363: real time 0.2362
SETDIJ: cpu time 0.3083: real time 0.3082
EDDAV: cpu time 142.0370: real time 142.0876
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6181: real time 0.6254
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 143.2161: real time 143.2738
eigenvalue-minimisations : 9312
total energy-change (2. order) : 0.3550162E+00 (-0.1272435E+00)
number of electron 1526.0004859 magnetization
augmentation part 269.1808876 magnetization
Broyden mixing:
rms(total) = 0.30034E+01 rms(broyden)= 0.30033E+01
rms(prec ) = 0.31649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
1.5190 1.0377 1.0377 0.4690 0.4690 0.2960 0.2407 0.0749 0.1302 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677554.83917798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.02605824
PAW double counting = 191792.78665725 -190200.08672714
entropy T*S EENTRO = -0.02794017
eigenvalues EBANDS = -27326.48824432
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1148.89557126 eV
energy without entropy = -1148.86763109 energy(sigma->0) = -1148.88625787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1678: real time 0.1678
SETDIJ: cpu time 0.1110: real time 0.1110
EDDAV: cpu time 130.9957: real time 131.0389
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6307: real time 0.6445
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 131.9206: real time 131.9775
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.9514222E+00 (-0.2346053E+00)
number of electron 1526.0004875 magnetization
augmentation part 269.5203167 magnetization
Broyden mixing:
rms(total) = 0.24561E+01 rms(broyden)= 0.24560E+01
rms(prec ) = 0.27396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
1.5973 1.5973 1.4418 0.6269 0.6269 0.3579 0.0749 0.2481 0.2481 0.1301
0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677579.62561360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7135.04111627
PAW double counting = 189188.83765960 -187605.57581554
entropy T*S EENTRO = -0.06242048
eigenvalues EBANDS = -27288.29287817
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1147.94414906 eV
energy without entropy = -1147.88172857 energy(sigma->0) = -1147.92334223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1594: real time 0.1594
SETDIJ: cpu time 0.0630: real time 0.0630
EDDAV: cpu time 128.0849: real time 128.1658
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7355: real time 0.7430
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 129.0633: real time 129.1516
eigenvalue-minimisations : 8968
total energy-change (2. order) : 0.1916359E+01 (-0.6255479E+00)
number of electron 1526.0004863 magnetization
augmentation part 270.7378819 magnetization
Broyden mixing:
rms(total) = 0.11233E+01 rms(broyden)= 0.11230E+01
rms(prec ) = 0.18429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.7647 1.7647 1.3590 0.7428 0.7428 0.3939 0.3939 0.0749 0.2512 0.2512
0.1301 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677614.05919723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7126.10064554
PAW double counting = 182402.61146310 -180848.29256370
entropy T*S EENTRO = -0.04156258
eigenvalues EBANDS = -27214.08037776
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146.02778976 eV
energy without entropy = -1145.98622717 energy(sigma->0) = -1146.01393556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1531: real time 0.1531
SETDIJ: cpu time 0.0602: real time 0.0602
EDDAV: cpu time 131.6850: real time 131.7439
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6230: real time 0.6298
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 132.5392: real time 132.6048
eigenvalue-minimisations : 9424
total energy-change (2. order) : 0.1227462E+01 (-0.2423878E+00)
number of electron 1526.0004854 magnetization
augmentation part 271.2100704 magnetization
Broyden mixing:
rms(total) = 0.67570E+00 rms(broyden)= 0.67535E+00
rms(prec ) = 0.98166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
1.7778 1.7778 1.1495 0.9598 0.9598 0.4485 0.4485 0.0749 0.3246 0.2475
0.2475 0.1301 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677631.53934850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7122.63919701
PAW double counting = 180283.20817418 -178740.65432083
entropy T*S EENTRO = 0.02649051
eigenvalues EBANDS = -27180.21432293
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.80032769 eV
energy without entropy = -1144.82681821 energy(sigma->0) = -1144.80915786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1664: real time 0.1663
SETDIJ: cpu time 0.0573: real time 0.0573
EDDAV: cpu time 129.3353: real time 129.4200
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6206: real time 0.6337
MIXING: cpu time 0.0232: real time 0.0232
--------------------------------------------
LOOP: cpu time 130.2083: real time 130.3061
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.2307291E+00 (-0.1221582E+00)
number of electron 1526.0004850 magnetization
augmentation part 271.4970875 magnetization
Broyden mixing:
rms(total) = 0.52245E+00 rms(broyden)= 0.52228E+00
rms(prec ) = 0.68450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
1.8583 1.8583 1.3826 1.3826 0.8072 0.5808 0.5808 0.3865 0.0749 0.1301
0.1575 0.2641 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677644.40950836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.63504308
PAW double counting = 179227.62436594 -177692.32856385
entropy T*S EENTRO = 0.03138373
eigenvalues EBANDS = -27157.85612203
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.56959861 eV
energy without entropy = -1144.60098235 energy(sigma->0) = -1144.58005986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2441: real time 0.2440
SETDIJ: cpu time 0.0496: real time 0.0496
EDDAV: cpu time 130.6032: real time 130.6738
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.6290: real time 0.6374
MIXING: cpu time 0.0150: real time 0.0150
--------------------------------------------
LOOP: cpu time 131.5447: real time 131.6237
eigenvalue-minimisations : 9272
total energy-change (2. order) :-0.9125030E-01 (-0.9852087E-01)
number of electron 1526.0004855 magnetization
augmentation part 271.7194895 magnetization
Broyden mixing:
rms(total) = 0.54851E+00 rms(broyden)= 0.54840E+00
rms(prec ) = 0.88451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
1.9522 1.9522 1.5246 1.5246 0.7877 0.6730 0.6730 0.3841 0.3841 0.0749
0.1301 0.1575 0.2529 0.2529 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677658.11681731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.94496344
PAW double counting = 178294.43374298 -176766.02174328
entropy T*S EENTRO = 0.05171738
eigenvalues EBANDS = -27135.68651499
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.66084891 eV
energy without entropy = -1144.71256629 energy(sigma->0) = -1144.67808804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1557: real time 0.1557
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 136.8576: real time 136.9403
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.6829: real time 0.6917
MIXING: cpu time 0.0213: real time 0.0212
--------------------------------------------
LOOP: cpu time 137.7779: real time 137.8693
eigenvalue-minimisations : 9328
total energy-change (2. order) : 0.1636446E+00 (-0.5155958E-01)
number of electron 1526.0004860 magnetization
augmentation part 271.7018204 magnetization
Broyden mixing:
rms(total) = 0.42633E+00 rms(broyden)= 0.42626E+00
rms(prec ) = 0.74275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
1.9808 1.9808 1.6343 1.6343 0.8034 0.7732 0.7732 0.4112 0.4112 0.0749
0.1301 0.1575 0.2767 0.2477 0.2477 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677681.70041723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7118.95528947
PAW double counting = 178586.25672736 -177058.48492879
entropy T*S EENTRO = 0.04274825
eigenvalues EBANDS = -27111.30042622
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.49720427 eV
energy without entropy = -1144.53995252 energy(sigma->0) = -1144.51145369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.4239: real time 0.4238
SETDIJ: cpu time 0.0729: real time 0.0729
EDDAV: cpu time 143.6306: real time 143.6781
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.6367: real time 0.6441
MIXING: cpu time 0.0155: real time 0.0154
--------------------------------------------
LOOP: cpu time 144.7833: real time 144.8380
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.2310359E+00 (-0.3249761E-01)
number of electron 1526.0004860 magnetization
augmentation part 271.6099661 magnetization
Broyden mixing:
rms(total) = 0.24149E+00 rms(broyden)= 0.24137E+00
rms(prec ) = 0.38092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.0460 2.0460 1.6909 1.6909 0.8526 0.8526 0.7730 0.4221 0.4221 0.0749
0.3605 0.1301 0.1575 0.2538 0.2538 0.2358 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677706.01612285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.37766725
PAW double counting = 179100.38176894 -177571.69966211
entropy T*S EENTRO = 0.02822870
eigenvalues EBANDS = -27088.07185115
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.26616834 eV
energy without entropy = -1144.29439705 energy(sigma->0) = -1144.27557791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1434: real time 0.1434
SETDIJ: cpu time 0.0558: real time 0.0557
EDDAV: cpu time 135.2307: real time 135.2842
DOS: cpu time 0.0233: real time 0.0233
CHARGE: cpu time 0.7588: real time 0.7602
MIXING: cpu time 0.0280: real time 0.0280
--------------------------------------------
LOOP: cpu time 136.2404: real time 136.2952
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.5866569E-01 (-0.1104626E-01)
number of electron 1526.0004861 magnetization
augmentation part 271.5323119 magnetization
Broyden mixing:
rms(total) = 0.15486E+00 rms(broyden)= 0.15472E+00
rms(prec ) = 0.18511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.1197 2.1197 1.7156 1.7156 0.9014 0.9014 0.7823 0.4513 0.4513 0.0749
0.3674 0.3674 0.1301 0.1575 0.2705 0.2466 0.2466 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677721.43364555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.70558093
PAW double counting = 179379.30884073 -177849.84800315
entropy T*S EENTRO = 0.02154097
eigenvalues EBANDS = -27073.69561947
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.20750266 eV
energy without entropy = -1144.22904363 energy(sigma->0) = -1144.21468298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3151: real time 0.3150
SETDIJ: cpu time 0.0499: real time 0.0500
EDDAV: cpu time 131.8458: real time 131.9669
DOS: cpu time 0.0328: real time 0.0328
CHARGE: cpu time 0.7100: real time 0.7116
MIXING: cpu time 0.0184: real time 0.0184
--------------------------------------------
LOOP: cpu time 132.9726: real time 133.0952
eigenvalue-minimisations : 9200
total energy-change (2. order) : 0.9315323E-02 (-0.3150605E-02)
number of electron 1526.0004859 magnetization
augmentation part 271.4855609 magnetization
Broyden mixing:
rms(total) = 0.11771E+00 rms(broyden)= 0.11769E+00
rms(prec ) = 0.13396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
2.2084 2.2084 1.7400 1.7400 0.9480 0.9480 0.7662 0.5515 0.5515 0.0749
0.4157 0.4157 0.1301 0.1575 0.3178 0.2476 0.2476 0.2463 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677733.56898789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7119.96083662
PAW double counting = 179489.59199822 -177959.36447210
entropy T*S EENTRO = 0.01967805
eigenvalues EBANDS = -27062.57104311
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19818733 eV
energy without entropy = -1144.21786538 energy(sigma->0) = -1144.20474668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1591: real time 0.1591
SETDIJ: cpu time 0.0627: real time 0.0627
EDDAV: cpu time 136.1535: real time 136.2272
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6587: real time 0.6655
MIXING: cpu time 0.0209: real time 0.0208
--------------------------------------------
LOOP: cpu time 137.0594: real time 137.1398
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.1037084E-02 (-0.1687650E-02)
number of electron 1526.0004858 magnetization
augmentation part 271.4773829 magnetization
Broyden mixing:
rms(total) = 0.11262E+00 rms(broyden)= 0.11261E+00
rms(prec ) = 0.13985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.4648 2.4648 1.7985 1.7985 1.1553 1.1553 0.7311 0.7311 0.6191 0.4587
0.4587 0.0749 0.3762 0.1301 0.1575 0.2759 0.2518 0.2518 0.2383 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677740.58612256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.04344135
PAW double counting = 179469.94416630 -177939.38362070
entropy T*S EENTRO = 0.02124023
eigenvalues EBANDS = -27055.97005774
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19715025 eV
energy without entropy = -1144.21839048 energy(sigma->0) = -1144.20423033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1761: real time 0.1761
SETDIJ: cpu time 0.0673: real time 0.0673
EDDAV: cpu time 131.2613: real time 131.3243
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.8043: real time 0.8063
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 132.3365: real time 132.4014
eigenvalue-minimisations : 9368
total energy-change (2. order) : 0.5087075E-02 (-0.1778922E-02)
number of electron 1526.0004859 magnetization
augmentation part 271.4432412 magnetization
Broyden mixing:
rms(total) = 0.81278E-01 rms(broyden)= 0.81253E-01
rms(prec ) = 0.88614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
2.5196 2.5196 1.7803 1.7803 1.2634 1.2634 0.7711 0.7711 0.7000 0.4707
0.4707 0.0749 0.3862 0.3666 0.1301 0.1575 0.2678 0.2514 0.2514 0.2391
0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677760.28429950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.26829155
PAW double counting = 179563.84483388 -178032.52704347
entropy T*S EENTRO = 0.01891511
eigenvalues EBANDS = -27037.24656362
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19206317 eV
energy without entropy = -1144.21097829 energy(sigma->0) = -1144.19836821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1421: real time 0.1421
SETDIJ: cpu time 0.0493: real time 0.0492
EDDAV: cpu time 130.2179: real time 130.2768
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7966: real time 0.8047
MIXING: cpu time 0.0279: real time 0.0279
--------------------------------------------
LOOP: cpu time 131.2391: real time 131.3060
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.1817475E-02 (-0.9140645E-03)
number of electron 1526.0004859 magnetization
augmentation part 271.4125714 magnetization
Broyden mixing:
rms(total) = 0.48998E-01 rms(broyden)= 0.48984E-01
rms(prec ) = 0.56357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7893
2.4441 2.4441 1.7404 1.7404 1.6168 1.0571 1.0571 0.7752 0.7752 0.4864
0.4864 0.0749 0.4052 0.4052 0.1301 0.1575 0.3350 0.2702 0.2510 0.2510
0.2385 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677770.94617276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.42686778
PAW double counting = 179699.59777700 -178167.80587808
entropy T*S EENTRO = 0.01900852
eigenvalues EBANDS = -27027.21565103
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19024570 eV
energy without entropy = -1144.20925422 energy(sigma->0) = -1144.19658187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2052: real time 0.2052
SETDIJ: cpu time 0.0702: real time 0.0702
EDDAV: cpu time 131.1768: real time 131.2358
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6090: real time 0.6192
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 132.0864: real time 132.1556
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.3651163E-05 (-0.3880494E-03)
number of electron 1526.0004858 magnetization
augmentation part 271.3927025 magnetization
Broyden mixing:
rms(total) = 0.25341E-01 rms(broyden)= 0.25332E-01
rms(prec ) = 0.33988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7977
2.5952 2.5952 1.7263 1.7263 1.9178 1.0487 1.0487 0.7911 0.7911 0.0749
0.4689 0.4689 0.4547 0.4547 0.1301 0.3536 0.1575 0.3085 0.2715 0.2509
0.2509 0.2387 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677775.82814071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.55512193
PAW double counting = 179830.19989229 -178298.03054128
entropy T*S EENTRO = 0.01959819
eigenvalues EBANDS = -27022.83997534
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19024205 eV
energy without entropy = -1144.20984024 energy(sigma->0) = -1144.19677478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1642: real time 0.1642
SETDIJ: cpu time 0.0484: real time 0.0484
EDDAV: cpu time 130.2957: real time 130.3553
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.6433: real time 0.6503
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 131.1770: real time 131.2435
eigenvalue-minimisations : 9384
total energy-change (2. order) :-0.7864205E-03 (-0.1734200E-03)
number of electron 1526.0004858 magnetization
augmentation part 271.3761696 magnetization
Broyden mixing:
rms(total) = 0.24270E-01 rms(broyden)= 0.24265E-01
rms(prec ) = 0.33654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8043
2.7566 2.7566 1.9426 1.7296 1.7296 1.0830 1.0830 0.8321 0.8321 0.5056
0.5056 0.4787 0.4787 0.0749 0.1301 0.3554 0.3554 0.1575 0.2884 0.2613
0.2516 0.2516 0.2388 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677781.65784239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.66004063
PAW double counting = 179911.23425401 -178378.73910688
entropy T*S EENTRO = 0.02022661
eigenvalues EBANDS = -27017.44240332
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19102847 eV
energy without entropy = -1144.21125508 energy(sigma->0) = -1144.19777067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1541: real time 0.1541
SETDIJ: cpu time 0.0555: real time 0.0555
EDDAV: cpu time 134.4304: real time 134.4900
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7050: real time 0.7143
MIXING: cpu time 0.0300: real time 0.0300
--------------------------------------------
LOOP: cpu time 135.3800: real time 135.4489
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.5837645E-03 (-0.7840363E-04)
number of electron 1526.0004858 magnetization
augmentation part 271.3693654 magnetization
Broyden mixing:
rms(total) = 0.22344E-01 rms(broyden)= 0.22341E-01
rms(prec ) = 0.29256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
2.9092 2.9092 1.9941 1.7358 1.7358 1.2247 1.2247 0.9118 0.9118 0.6430
0.6430 0.4928 0.4928 0.0749 0.3989 0.3989 0.1301 0.3396 0.1575 0.2690
0.2512 0.2512 0.2234 0.2391 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677787.92317439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.70326366
PAW double counting = 179927.01143205 -178394.38410469
entropy T*S EENTRO = 0.02067323
eigenvalues EBANDS = -27011.35350497
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19161223 eV
energy without entropy = -1144.21228546 energy(sigma->0) = -1144.19850331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1887: real time 0.1886
SETDIJ: cpu time 0.1092: real time 0.1092
EDDAV: cpu time 133.3842: real time 133.4370
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6981: real time 0.7121
MIXING: cpu time 0.0325: real time 0.0325
--------------------------------------------
LOOP: cpu time 134.4184: real time 134.4853
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.6939049E-03 (-0.8560226E-04)
number of electron 1526.0004858 magnetization
augmentation part 271.3700037 magnetization
Broyden mixing:
rms(total) = 0.12033E-01 rms(broyden)= 0.12027E-01
rms(prec ) = 0.14656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
2.9542 2.9542 2.0741 1.7358 1.7358 1.4576 1.4576 0.9713 0.9713 0.7370
0.7370 0.0749 0.4860 0.4860 0.4687 0.1301 0.3876 0.3876 0.1575 0.3201
0.2704 0.2511 0.2511 0.2234 0.2388 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677795.19339475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.69236275
PAW double counting = 179894.29802564 -178361.73172825
entropy T*S EENTRO = 0.02085628
eigenvalues EBANDS = -27004.01223069
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19230614 eV
energy without entropy = -1144.21316242 energy(sigma->0) = -1144.19925823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1910: real time 0.1909
SETDIJ: cpu time 0.0786: real time 0.0786
EDDAV: cpu time 132.5617: real time 132.6117
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6755: real time 0.6829
MIXING: cpu time 0.0326: real time 0.0326
--------------------------------------------
LOOP: cpu time 133.5449: real time 133.6022
eigenvalue-minimisations : 8872
total energy-change (2. order) :-0.7214952E-03 (-0.5417158E-04)
number of electron 1526.0004859 magnetization
augmentation part 271.3705546 magnetization
Broyden mixing:
rms(total) = 0.82398E-02 rms(broyden)= 0.82357E-02
rms(prec ) = 0.10502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
3.1089 3.1089 1.7362 1.7362 1.8774 1.6708 1.6708 0.9826 0.9826 0.7494
0.7494 0.0749 0.5339 0.4777 0.4777 0.1301 0.4002 0.4002 0.1575 0.3251
0.2857 0.2680 0.2511 0.2511 0.2234 0.2391 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677799.47467105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.68841150
PAW double counting = 179884.55188138 -178352.01973911
entropy T*S EENTRO = 0.02092487
eigenvalues EBANDS = -26999.69363810
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19302763 eV
energy without entropy = -1144.21395250 energy(sigma->0) = -1144.20000259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2241: real time 0.2240
SETDIJ: cpu time 0.1022: real time 0.1022
EDDAV: cpu time 124.3314: real time 124.3873
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6166: real time 0.6240
MIXING: cpu time 0.0339: real time 0.0339
--------------------------------------------
LOOP: cpu time 125.3144: real time 125.3776
eigenvalue-minimisations : 8152
total energy-change (2. order) :-0.3113986E-03 (-0.2661424E-04)
number of electron 1526.0004859 magnetization
augmentation part 271.3700970 magnetization
Broyden mixing:
rms(total) = 0.74324E-02 rms(broyden)= 0.74304E-02
rms(prec ) = 0.95856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
3.9609 3.0240 1.9856 1.9856 1.7338 1.7338 1.6151 1.0001 1.0001 0.7719
0.7719 0.6429 0.4882 0.4882 0.0749 0.1301 0.4343 0.3969 0.1575 0.3544
0.3295 0.2701 0.2511 0.2511 0.2426 0.2386 0.2234 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677800.88331719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.69435703
PAW double counting = 179889.23828658 -178356.69042390
entropy T*S EENTRO = 0.02109214
eigenvalues EBANDS = -26998.30713658
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19333903 eV
energy without entropy = -1144.21443117 energy(sigma->0) = -1144.20036975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1883: real time 0.1883
SETDIJ: cpu time 0.0757: real time 0.0757
EDDAV: cpu time 118.6914: real time 118.7621
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7441: real time 0.7542
MIXING: cpu time 0.0623: real time 0.0622
--------------------------------------------
LOOP: cpu time 119.7678: real time 119.8486
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.5709966E-03 (-0.2096516E-04)
number of electron 1526.0004859 magnetization
augmentation part 271.3704933 magnetization
Broyden mixing:
rms(total) = 0.60160E-02 rms(broyden)= 0.60142E-02
rms(prec ) = 0.66486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
4.6764 2.9274 2.1266 2.1266 1.7327 1.7327 1.5281 1.0164 1.0164 0.7888
0.7888 0.6942 0.0749 0.4876 0.4876 0.4779 0.1301 0.3953 0.3648 0.3648
0.1575 0.3194 0.2696 0.2511 0.2511 0.2408 0.2375 0.2239 0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677803.91126431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.69660930
PAW double counting = 179888.16345799 -178355.61548136
entropy T*S EENTRO = 0.02111012
eigenvalues EBANDS = -26995.28214464
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19391003 eV
energy without entropy = -1144.21502015 energy(sigma->0) = -1144.20094674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2365: real time 0.2365
SETDIJ: cpu time 0.0869: real time 0.0869
EDDAV: cpu time 118.9820: real time 119.0330
DOS: cpu time 0.0060: real time 0.0060
CHARGE: cpu time 0.6739: real time 0.6832
MIXING: cpu time 0.0393: real time 0.0393
--------------------------------------------
LOOP: cpu time 120.0252: real time 120.0853
eigenvalue-minimisations : 7176
total energy-change (2. order) :-0.3128985E-03 (-0.9198065E-05)
number of electron 1526.0004859 magnetization
augmentation part 271.3717346 magnetization
Broyden mixing:
rms(total) = 0.45869E-02 rms(broyden)= 0.45855E-02
rms(prec ) = 0.54858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
4.7436 3.0855 2.1971 2.1971 1.7318 1.7318 1.5095 1.0440 1.0440 0.8361
0.8361 0.6651 0.6651 0.0749 0.4973 0.4973 0.1301 0.4081 0.4081 0.1575
0.3701 0.3386 0.3109 0.2701 0.2510 0.2510 0.2390 0.2367 0.2234 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677805.68479827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.68976622
PAW double counting = 179882.26724123 -178349.74679233
entropy T*S EENTRO = 0.02108898
eigenvalues EBANDS = -26993.47453163
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19422293 eV
energy without entropy = -1144.21531191 energy(sigma->0) = -1144.20125259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2521: real time 0.2520
SETDIJ: cpu time 0.0913: real time 0.0913
EDDAV: cpu time 107.0724: real time 107.1546
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7263: real time 0.7344
MIXING: cpu time 0.0385: real time 0.0384
--------------------------------------------
LOOP: cpu time 108.1864: real time 108.2765
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.1271553E-03 (-0.2960961E-05)
number of electron 1526.0004859 magnetization
augmentation part 271.3724458 magnetization
Broyden mixing:
rms(total) = 0.36848E-02 rms(broyden)= 0.36845E-02
rms(prec ) = 0.44959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
4.7627 3.1500 2.3161 2.3161 1.7312 1.7312 1.5321 1.1170 1.0222 1.0222
0.8999 0.7646 0.7646 0.0749 0.4913 0.4913 0.1301 0.4426 0.4426 0.1575
0.3864 0.3646 0.3297 0.2728 0.2728 0.2510 0.2510 0.2389 0.2364 0.2234
0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677806.11683897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.68329772
PAW double counting = 179879.72015194 -178347.22204100
entropy T*S EENTRO = 0.02107961
eigenvalues EBANDS = -26993.01380226
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19435008 eV
energy without entropy = -1144.21542969 energy(sigma->0) = -1144.20137662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.3379: real time 0.3378
SETDIJ: cpu time 0.0955: real time 0.0955
EDDAV: cpu time 99.2266: real time 99.3142
DOS: cpu time 0.0277: real time 0.0277
CHARGE: cpu time 0.6926: real time 0.7010
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 100.4267: real time 100.5226
eigenvalue-minimisations : 5512
total energy-change (2. order) :-0.1123755E-03 (-0.1701412E-05)
number of electron 1526.0004859 magnetization
augmentation part 271.3735833 magnetization
Broyden mixing:
rms(total) = 0.25506E-02 rms(broyden)= 0.25502E-02
rms(prec ) = 0.30843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
5.2779 2.5877 2.5877 2.4349 1.7322 1.7322 1.5501 1.5501 1.0169 1.0169
0.7967 0.7967 0.6902 0.6902 0.0749 0.4902 0.4902 0.1301 0.4402 0.4338
0.3822 0.3687 0.1575 0.3228 0.2731 0.2701 0.2510 0.2510 0.2389 0.2365
0.2234 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677806.43302504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.67423198
PAW double counting = 179875.95758193 -178343.49084564
entropy T*S EENTRO = 0.02102774
eigenvalues EBANDS = -26992.65723631
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19446246 eV
energy without entropy = -1144.21549020 energy(sigma->0) = -1144.20147171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.3460: real time 0.3460
SETDIJ: cpu time 0.0828: real time 0.0828
EDDAV: cpu time 101.6870: real time 101.7452
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6604: real time 0.6690
MIXING: cpu time 0.0469: real time 0.0469
--------------------------------------------
LOOP: cpu time 102.8290: real time 102.8956
eigenvalue-minimisations : 5688
total energy-change (2. order) :-0.9907476E-04 (-0.1978164E-05)
number of electron 1526.0004859 magnetization
augmentation part 271.3754171 magnetization
Broyden mixing:
rms(total) = 0.16645E-02 rms(broyden)= 0.16633E-02
rms(prec ) = 0.22314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
5.3720 2.7793 2.7793 2.5967 1.7328 1.7328 1.6972 1.6024 1.0282 1.0282
0.8537 0.8537 0.7615 0.7615 0.0749 0.4939 0.4939 0.5243 0.1301 0.4147
0.4147 0.1575 0.3724 0.3490 0.3242 0.2732 0.2694 0.2511 0.2511 0.2390
0.2363 0.2234 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677807.09248713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.66506351
PAW double counting = 179869.08699845 -178336.65236122
entropy T*S EENTRO = 0.02097834
eigenvalues EBANDS = -26991.95655635
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19456153 eV
energy without entropy = -1144.21553987 energy(sigma->0) = -1144.20155431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2132: real time 0.2131
SETDIJ: cpu time 0.0902: real time 0.0902
EDDAV: cpu time 97.5408: real time 97.6068
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6849: real time 0.6928
MIXING: cpu time 0.0509: real time 0.0509
--------------------------------------------
LOOP: cpu time 98.5866: real time 98.6605
eigenvalue-minimisations : 5336
total energy-change (2. order) :-0.5161148E-04 (-0.1083184E-05)
number of electron 1526.0004859 magnetization
augmentation part 271.3761835 magnetization
Broyden mixing:
rms(total) = 0.10195E-02 rms(broyden)= 0.10188E-02
rms(prec ) = 0.12949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
5.5540 3.1628 3.1628 2.2803 1.7327 1.7327 1.8109 1.8109 1.0420 1.0420
0.9489 0.9489 0.7496 0.7496 0.5841 0.0749 0.4934 0.4934 0.1301 0.4368
0.4055 0.4055 0.1575 0.3802 0.3431 0.3275 0.2718 0.2703 0.2511 0.2511
0.2390 0.2363 0.2234 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677807.38760103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.66056770
PAW double counting = 179866.29725836 -178333.87687071
entropy T*S EENTRO = 0.02095964
eigenvalues EBANDS = -26991.64272999
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19461314 eV
energy without entropy = -1144.21557278 energy(sigma->0) = -1144.20159969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2324: real time 0.2323
SETDIJ: cpu time 0.0900: real time 0.0899
EDDAV: cpu time 89.9638: real time 90.0428
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.6901: real time 0.6994
MIXING: cpu time 0.0614: real time 0.0614
--------------------------------------------
LOOP: cpu time 91.0440: real time 91.1321
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.2138919E-04 (-0.4918822E-06)
number of electron 1526.0004859 magnetization
augmentation part 271.3764717 magnetization
Broyden mixing:
rms(total) = 0.81177E-03 rms(broyden)= 0.81126E-03
rms(prec ) = 0.90988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
6.0832 3.2601 3.2601 1.7325 1.7325 2.1397 1.9428 1.9428 1.0241 1.0241
1.0319 1.0319 0.7605 0.7605 0.5367 0.5367 0.4971 0.4971 0.0749 0.4301
0.4301 0.1301 0.3822 0.1575 0.3489 0.3292 0.2820 0.2739 0.2687 0.2511
0.2511 0.2390 0.2363 0.2234 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677807.57959486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.65879474
PAW double counting = 179864.74749394 -178332.33346184
entropy T*S EENTRO = 0.02094012
eigenvalues EBANDS = -26991.44260949
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19463453 eV
energy without entropy = -1144.21557465 energy(sigma->0) = -1144.20161457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2495: real time 0.2495
SETDIJ: cpu time 0.1042: real time 0.1042
EDDAV: cpu time 86.2124: real time 86.2731
DOS: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 86.5717: real time 86.6323
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.8600298E-05 (-0.2636829E-06)
number of electron 1526.0004859 magnetization
augmentation part 271.3764717 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 483415.26179233
-Hartree energ DENC = -677807.75793285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.65950562
PAW double counting = 179864.68497586 -178332.26956420
entropy T*S EENTRO = 0.02093362
eigenvalues EBANDS = -26991.26636407
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.19464313 eV
energy without entropy = -1144.21557676 energy(sigma->0) = -1144.20162101
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.3548 2 -74.2697 3 -74.6533 4 -74.6440 5 -74.6502
6 -74.6465 7 -74.4902 8 -74.5202 9 -74.6203 10 -74.6075
11 -74.6189 12 -74.5824 13 -74.3510 14 -74.2259 15 -74.6414
16 -74.6436 17 -74.6524 18 -74.6564 19 -74.5391 20 -74.5190
21 -74.6172 22 -74.5632 23 -74.5907 24 -74.5782 25 -74.3536
26 -74.1538 27 -74.6480 28 -74.6400 29 -74.6540 30 -74.6341
31 -74.4064 32 -74.5211 33 -74.6226 34 -74.5377 35 -74.6019
36 -74.5833 37 -74.3533 38 -74.3354 39 -74.6482 40 -74.6461
41 -74.6541 42 -74.6620 43 -74.4054 44 -74.5189 45 -74.6225
46 -74.6078 47 -74.6022 48 -74.5772 49 -74.3526 50 -74.4089
51 -74.6410 52 -74.6469 53 -74.6564 54 -74.6649 55 -74.5771
56 -74.5170 57 -74.6179 58 -74.5615 59 -74.5996 60 -74.5799
61 -74.3515 62 -74.2218 63 -74.6441 64 -74.6436 65 -74.6548
66 -74.6565 67 -74.4862 68 -74.5191 69 -74.6171 70 -74.5617
71 -74.6133 72 -74.5782 73 -74.3507 74 -74.4213 75 -74.6414
76 -74.6425 77 -74.6526 78 -74.6627 79 -74.5370 80 -74.5195
81 -74.6173 82 -74.6006 83 -74.5904 84 -74.5800 85 -74.3508
86 -74.3373 87 -74.6348 88 -74.6462 89 -74.6541 90 -74.6623
91 -74.5270 92 -74.5189 93 -74.6185 94 -74.6078 95 -74.5835
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E-fermi : 7.1448 XC(G=0): -9.7568 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 0.8457: real time 0.8536
FORLOC: cpu time 0.2481: real time 0.2481
FORNL : cpu time 16.3509: real time 16.3535
STRESS: cpu time 52.3408: real time 52.3403
FORCOR: cpu time 0.4838: real time 0.4838
FORHAR: cpu time 0.2909: real time 0.2909
MIXING: cpu time 0.0487: real time 0.0487
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8581.08345 8581.08345 8581.08345
Ewald 600182.10686600176.64461************ 46.74624 55.78083 -52.77574
Hartree657271.73916657268.02830************ 29.93123 1.68332 -0.34509
E(xc) -7324.54924 -7324.55507 -7332.19001 0.07027 0.25895 -0.25243
Local ************************************ -79.19872 -56.86672 52.44675
n-local -2691.93309 -2692.00280 -2742.92135 0.29008 4.40830 -4.32832
augment 3848.02814 3848.03562 3843.40333 0.37030 -1.37903 1.38315
Kinetic 27418.23140 27418.28638 27393.00025 1.78563 -1.07517 1.13028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -78.7248862 -78.6561356 -65.0716781 -0.0049862 2.8104931 -2.7413984
in kB -49.6117053 -49.5683793 -41.0075781 -0.0031423 1.7711471 -1.7276042
external PRESSURE = -46.7292209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+02 -.110E+02 -.302E+04 -.110E+02 0.110E+02 0.302E+04 0.415E-01 -.444E-01 -.631E+00 -.510E-03 0.589E-03 0.761E-02
-.161E-01 -.252E-01 0.312E+04 0.138E-01 0.334E-01 -.312E+04 -.952E-02 -.954E-02 0.106E+00 -.764E-03 -.204E-03 0.221E-01
-.719E+00 -.275E+00 0.662E+04 0.717E+00 0.261E+00 -.661E+04 -.128E-02 0.658E-02 -.821E+01 -.303E-02 0.852E-02 -.881E-02
0.144E+02 -.216E+03 -.660E+04 -.149E+02 0.215E+03 0.659E+04 0.256E+00 0.110E+01 0.780E+01 -.391E-02 -.206E-02 -.421E-02
0.152E+01 -.247E+00 -.584E+03 -.150E+01 0.265E+00 0.585E+03 -.395E-02 -.217E-01 -.214E-01 -.192E-03 0.464E-03 0.113E-01
0.321E-01 0.327E+00 0.650E+03 -.274E-01 -.297E+00 -.650E+03 -.641E-02 -.179E-01 0.831E-01 0.408E-03 0.377E-03 0.228E-01
0.139E+00 -.479E-01 0.188E+04 -.149E+00 0.277E-01 -.188E+04 0.464E-02 0.944E-02 0.979E-01 -.170E-04 0.182E-03 0.282E-01
0.432E+00 0.142E+01 -.182E+04 -.503E+00 -.135E+01 0.182E+04 0.453E-01 -.246E-03 -.993E-01 0.141E-02 -.785E-03 0.530E-02
0.157E+03 0.799E+02 -.540E+04 -.156E+03 -.795E+02 0.540E+04 -.104E+01 -.868E+00 -.853E+00 -.288E-02 -.661E-03 0.103E-01
-.810E-01 -.233E+00 0.560E+04 0.887E-01 0.217E+00 -.560E+04 0.339E-02 0.310E-02 0.119E+01 -.551E-02 0.670E-02 -.138E-01
-.634E-01 -.455E-01 0.435E+04 0.666E-01 0.340E-01 -.435E+04 -.345E-02 0.126E-01 -.486E+00 -.103E-02 0.243E-02 0.198E-02
0.464E+01 -.216E+02 -.422E+04 -.480E+01 0.217E+02 0.422E+04 0.196E+00 0.145E-01 0.582E+00 -.494E-03 -.218E-02 0.105E-01
0.159E+02 -.116E-02 -.306E+04 -.162E+02 0.917E-01 0.306E+04 0.135E+00 -.126E+00 0.110E-02 -.138E-02 0.230E-02 0.940E-02
-.101E-01 0.555E-02 0.312E+04 0.108E-01 -.149E-01 -.312E+04 -.968E-02 0.177E-01 0.973E-01 -.841E-03 0.710E-03 0.204E-01
0.248E+02 -.263E+02 -.550E+04 -.245E+02 0.261E+02 0.551E+04 -.505E+00 0.509E+00 -.639E+01 -.152E-02 -.290E-02 -.164E-01
-----------------------------------------------------------------------------------------------
-.477E+00 0.534E+00 0.919E+01 -.301E-11 0.849E-12 0.127E-10 0.462E+00 -.513E+00 -.972E+01 0.211E-02 -.466E-02 0.886E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78216 0.78394 5.78173 0.004485 -0.004747 0.988191
2.52299 2.39596 22.99632 -0.499368 0.325177 0.328960
0.78216 0.78394 15.17848 0.014208 -0.014418 0.099496
2.34827 2.35005 13.61238 -0.013086 0.001601 -0.087980
0.78216 0.78394 12.04627 -0.008652 0.009755 0.148030
2.34827 2.35005 16.74459 -0.065340 0.024555 -0.157851
0.84949 0.71447 21.62432 -1.599718 1.647027 -0.828522
2.34827 2.35005 7.34792 0.005940 -0.005600 -1.373528
0.78216 0.78394 8.91405 -0.019434 0.019542 0.017012
2.34827 2.35005 19.87681 -0.090099 -0.019749 0.360460
0.78216 0.78394 18.31070 -0.003816 0.001503 0.668652
2.34827 2.35005 10.48016 -0.009255 0.009156 -0.126910
0.78216 3.91616 5.78173 0.007284 -0.005637 0.988562
2.24453 5.49716 22.93151 0.000533 -0.609159 1.277847
0.78216 3.91616 15.17848 0.014095 -0.018248 0.161608
2.34827 5.48227 13.61238 0.005856 -0.015989 -0.139847
0.78216 3.91616 12.04627 0.000834 -0.010026 0.144121
2.34827 5.48227 16.74459 -0.002487 0.012734 -0.246422
0.82970 3.92579 21.51531 -0.798932 -0.244847 0.153217
2.34827 5.48227 7.34792 -0.001824 0.001288 -1.419303
0.78216 3.91616 8.91405 -0.013172 0.000728 0.015812
2.34827 5.48227 19.87681 0.132402 0.250598 0.346942
0.78216 3.91616 18.31070 0.081491 -0.012293 0.411293
2.34827 5.48227 10.48016 -0.014199 -0.008387 -0.153113
0.78216 7.04838 5.78173 0.009521 0.008407 0.999165
2.41568 8.54497 22.88061 -0.633253 0.663103 2.995042
0.78216 7.04838 15.17848 0.006363 -0.003519 0.120714
2.34827 8.61449 13.61238 -0.029345 0.028126 -0.042356
0.78216 7.04838 12.04627 -0.003736 -0.007100 0.124509
2.34827 8.61449 16.74459 -0.000708 0.001071 -0.190287
0.73001 7.16388 21.62247 0.673210 -1.621904 -1.605714
2.34827 8.61449 7.34792 0.006615 -0.006750 -1.458863
0.78216 7.04838 8.91405 0.002192 -0.006428 0.048058
2.34827 8.61449 19.87681 0.030702 -0.014108 -0.195283
0.78216 7.04838 18.31070 0.078693 0.003595 0.696385
2.34827 8.61449 10.48016 -0.006513 0.006540 -0.167109
3.91438 0.78394 5.78173 -0.008771 -0.009572 0.998899
5.34075 2.31747 23.13999 0.459630 0.331366 -0.508620
3.91438 0.78394 15.17848 0.005157 -0.007282 0.121077
5.48049 2.35005 13.61238 -0.006973 0.014264 -0.137614
3.91438 0.78394 12.04627 0.006950 0.004297 0.124268
5.48049 2.35005 16.74459 0.008767 0.002508 -0.096591
3.80083 0.84186 21.62649 1.559900 -0.726085 -1.640642
5.48049 2.35005 7.34792 0.002238 0.004840 -1.354910
3.91438 0.78394 8.91405 0.006876 -0.001752 0.048300
5.48049 2.35005 19.87681 -0.276927 -0.347919 0.508557
3.91438 0.78394 18.31070 -0.002612 -0.081049 0.703286
5.48049 2.35005 10.48016 0.000902 0.012094 -0.118110
3.91438 3.91616 5.78173 -0.000191 0.007011 0.995668
6.01355 4.94946 23.38349 -0.245895 0.254321 -1.672723
3.91438 3.91616 15.17848 0.003168 -0.007319 0.146880
5.48049 5.48227 13.61238 0.011677 -0.012485 -0.136621
3.91438 3.91616 12.04627 0.010605 0.005435 0.122908
5.48049 5.48227 16.74459 -0.020882 0.018839 -0.121174
3.93120 3.88973 21.56561 0.439047 0.726452 -0.119599
5.48049 5.48227 7.34792 0.001980 -0.002476 -1.368466
3.91438 3.91616 8.91405 -0.003219 0.001450 0.030823
5.48049 5.48227 19.87681 -0.210830 0.221035 0.530107
3.91438 3.91616 18.31070 0.034855 0.165716 0.562893
5.48049 5.48227 10.48016 0.004468 -0.004728 -0.100719
3.91438 7.04838 5.78173 -0.011437 0.011294 0.957890
5.46679 8.71944 22.92717 0.586763 -0.021969 1.323911
3.91438 7.04838 15.17848 0.005623 -0.004595 0.196420
5.48049 8.61449 13.61238 0.015153 -0.005814 -0.138711
3.91438 7.04838 12.04627 0.020908 -0.021394 0.127111
5.48049 8.61449 16.74459 -0.013350 0.003828 -0.249139
3.86126 7.09851 21.77613 1.635580 -1.604794 -2.386766
5.48049 8.61449 7.34792 -0.001301 0.001031 -1.419784
3.91438 7.04838 8.91405 -0.003620 0.003427 -0.012497
5.48049 8.61449 19.87681 -0.253873 -0.135071 0.348013
3.91438 7.04838 18.31070 0.104762 -0.103376 1.071667
5.48049 8.61449 10.48016 0.007930 0.014275 -0.153806
7.04660 0.78394 5.78173 0.005991 -0.006442 0.988957
8.57197 2.39205 22.95911 -0.224335 0.243727 -0.790790
7.04660 0.78394 15.17848 0.018947 -0.013637 0.162350
8.61271 2.35005 13.61238 0.014165 -0.014682 -0.161290
7.04660 0.78394 12.04627 0.010911 -0.000442 0.143912
8.61271 2.35005 16.74459 0.016341 -0.017216 -0.174444
7.03764 0.73341 21.51795 0.244102 0.843797 0.109985
8.61271 2.35005 7.34792 -0.014522 0.014160 -1.388174
7.04660 0.78394 8.91405 -0.000001 0.013466 0.016414
8.61271 2.35005 19.87681 0.702107 -0.705556 -0.005283
7.04660 0.78394 18.31070 0.010601 -0.083507 0.419420
8.61271 2.35005 10.48016 -0.000826 0.000119 -0.111614
7.04660 3.91616 5.78173 0.015083 -0.014700 0.945549
8.64353 5.62013 23.14476 -0.319694 -0.461497 -0.529486
7.04660 3.91616 15.17848 0.016001 -0.015438 0.183603
8.61271 5.48227 13.61238 -0.013175 0.006536 -0.138097
7.04660 3.91616 12.04627 -0.003864 0.004458 0.111728
8.61271 5.48227 16.74459 -0.003746 -0.010964 -0.096913
7.13447 3.82761 21.31404 -0.457071 0.461610 2.266345
8.61271 5.48227 7.34792 -0.005145 -0.002976 -1.355166
7.04660 3.91616 8.91405 0.000263 -0.000101 -0.026950
8.61271 5.48227 19.87681 0.349423 0.278453 0.510394
7.04660 3.91616 18.31070 -0.011383 0.012793 -0.221841
8.61271 5.48227 10.48016 -0.012499 -0.001662 -0.117526
7.04660 7.04838 5.78173 -0.006891 0.000655 0.995757
8.56648 8.43791 22.99294 -0.296885 0.510953 0.379621
7.04660 7.04838 15.17848 0.007072 -0.002936 0.146900
8.61271 8.61449 13.61238 -0.001235 0.012465 -0.087297
7.04660 7.04838 12.04627 -0.005012 -0.010721 0.122448
8.61271 8.61449 16.74459 -0.024206 0.064957 -0.158910
7.07852 7.03314 21.56907 -0.784016 -0.491948 -0.172893
8.61271 8.61449 7.34792 0.005708 -0.006558 -1.375120
7.04660 7.04838 8.91405 -0.001144 0.003435 0.030755
8.61271 8.61449 19.87681 0.028653 0.091972 0.343877
7.04660 7.04838 18.31070 -0.163645 -0.033096 0.568138
8.61271 8.61449 10.48016 -0.009728 0.008912 -0.127345
4.31050 6.64615 25.00747 -0.220890 0.230216 -1.490186
-----------------------------------------------------------------------------------
total drift: -0.013165 0.015955 0.348410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1144.1946431336 eV
energy without entropy= -1144.2155767563 energy(sigma->0) = -1144.20162101
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2935: real time 0.2934
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 5524.3117: real time 5527.2287
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 5.872 3.405 11.420
2 2.167 5.893 3.492 11.552
3 2.174 5.997 3.355 11.525
4 2.174 5.996 3.356 11.527
5 2.174 5.998 3.351 11.523
6 2.174 5.997 3.354 11.525
7 2.168 5.977 3.348 11.494
8 2.173 5.987 3.348 11.509
9 2.172 5.992 3.360 11.525
10 2.167 5.984 3.347 11.498
11 2.173 5.991 3.359 11.523
12 2.173 5.996 3.362 11.531
13 2.143 5.871 3.406 11.420
14 2.161 5.905 3.458 11.523
15 2.174 5.997 3.357 11.527
16 2.174 5.996 3.356 11.527
17 2.174 5.997 3.351 11.523
18 2.174 5.996 3.354 11.524
19 2.173 5.978 3.355 11.506
20 2.173 5.987 3.348 11.509
21 2.172 5.992 3.360 11.525
22 2.161 5.977 3.330 11.468
23 2.173 5.995 3.359 11.526
24 2.173 5.995 3.363 11.531
25 2.143 5.871 3.406 11.420
26 2.178 5.918 3.578 11.675
27 2.174 5.995 3.358 11.528
28 2.174 5.996 3.358 11.528
29 2.174 5.998 3.351 11.523
30 2.174 5.997 3.355 11.526
31 2.187 5.994 3.436 11.617
32 2.173 5.987 3.349 11.509
33 2.172 5.992 3.360 11.524
34 2.163 5.983 3.345 11.491
35 2.172 5.992 3.360 11.524
36 2.173 5.995 3.363 11.531
37 2.143 5.871 3.405 11.419
38 2.155 5.891 3.404 11.450
39 2.174 5.995 3.358 11.528
40 2.174 5.997 3.355 11.526
41 2.174 5.998 3.351 11.523
42 2.174 5.997 3.353 11.524
43 2.187 5.994 3.436 11.618
44 2.173 5.987 3.348 11.508
45 2.172 5.992 3.360 11.524
46 2.168 5.982 3.355 11.505
47 2.172 5.992 3.360 11.524
48 2.173 5.996 3.363 11.531
49 2.143 5.871 3.406 11.420
50 2.133 5.877 3.375 11.386
51 2.174 5.996 3.358 11.528
52 2.174 5.997 3.355 11.526
53 2.174 5.998 3.350 11.522
54 2.173 5.996 3.355 11.524
55 2.170 5.980 3.345 11.494
56 2.173 5.987 3.348 11.508
57 2.172 5.992 3.360 11.525
58 2.160 5.969 3.345 11.473
59 2.172 5.993 3.358 11.524
60 2.173 5.996 3.363 11.531
61 2.143 5.871 3.406 11.420
62 2.161 5.905 3.459 11.525
63 2.173 5.996 3.359 11.528
64 2.174 5.996 3.356 11.527
65 2.174 5.998 3.350 11.522
66 2.174 5.996 3.354 11.524
67 2.166 5.967 3.424 11.557
68 2.173 5.987 3.348 11.509
69 2.172 5.992 3.361 11.525
70 2.161 5.977 3.330 11.467
71 2.173 5.989 3.357 11.519
72 2.173 5.995 3.363 11.531
73 2.143 5.871 3.406 11.420
74 2.147 5.875 3.402 11.425
75 2.174 5.997 3.357 11.527
76 2.174 5.997 3.356 11.526
77 2.174 5.997 3.351 11.523
78 2.174 5.996 3.353 11.524
79 2.173 5.978 3.357 11.508
80 2.173 5.987 3.348 11.508
81 2.172 5.992 3.360 11.525
82 2.169 5.987 3.365 11.521
83 2.173 5.995 3.359 11.526
84 2.173 5.996 3.363 11.531
85 2.143 5.871 3.406 11.420
86 2.154 5.891 3.403 11.448
87 2.174 5.995 3.360 11.529
88 2.174 5.997 3.355 11.526
89 2.174 5.997 3.351 11.523
90 2.174 5.997 3.353 11.524
91 2.178 5.994 3.381 11.553
92 2.173 5.987 3.348 11.508
93 2.172 5.992 3.360 11.525
94 2.168 5.982 3.355 11.505
95 2.174 5.999 3.359 11.532
96 2.173 5.996 3.363 11.531
97 2.143 5.871 3.406 11.420
98 2.168 5.893 3.495 11.556
99 2.174 5.996 3.358 11.528
100 2.174 5.996 3.356 11.527
101 2.174 5.998 3.350 11.522
102 2.174 5.997 3.354 11.525
103 2.171 5.979 3.347 11.497
104 2.173 5.987 3.348 11.509
105 2.172 5.992 3.360 11.525
106 2.167 5.984 3.347 11.499
107 2.172 5.993 3.358 11.524
108 2.173 5.996 3.362 11.531
109 1.114 0.806 9.871 11.791
--------------------------------------------------
tot 235.36 645.96 373.77 1255.09
total amount of memory used by VASP MPI-rank0 436013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22860. 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): 5703.763
User time (sec): 4899.299
System time (sec): 804.464
Elapsed time (sec): 5726.195
Maximum memory used (kb): 905272.
Average memory used (kb): 0.
Minor page faults: 815489
Major page faults: 0
Voluntary context switches: 72722