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 2021.12.05 17:11:23
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 Co 02Aug2007
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Co 02Aug2007
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
POTCAR: PAW_PBE N 08Apr2002
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.239 65.824 0.41E-03 0.10E-02 0.11E-06
2 7 10.239 61.429 0.41E-03 0.10E-02 0.11E-06
0 8 10.239 56.174 0.42E-03 0.17E-03 0.96E-07
0 8 10.239 31.263 0.38E-03 0.16E-03 0.87E-07
1 8 10.239 19.828 0.20E-03 0.56E-03 0.13E-06
1 8 10.239 15.139 0.15E-03 0.46E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Co 02Aug2007 :
energy of atom 1 EATOM= -813.3670
kinetic energy error for atom= 0.0093 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.060 0.064 0.473- 9 2.54 25 2.54 33 2.54 97 2.54 2 2.54 26 2.54 98 2.54 122 2.54
8 2.54 104 2.54 32 2.54 128 2.54
2 0.185 0.189 0.534- 10 2.54 26 2.54 34 2.54 98 2.54 47 2.54 1 2.54 41 2.54 9 2.54
33 2.54 15 2.54 7 2.54 39 2.54
3 0.059 0.064 0.705- 102 2.37 126 2.38 30 2.38 6 2.38 99 2.52 11 2.53 27 2.55 35 2.55
4 0.185 0.189 0.289- 12 2.54 28 2.54 36 2.54 100 2.54 13 2.54 37 2.54 45 2.54 5 2.54
5 0.060 0.064 0.350- 13 2.54 29 2.54 37 2.54 101 2.54 8 2.54 32 2.54 104 2.54 128 2.54
28 2.54 4 2.54 124 2.54 100 2.54
6 0.185 0.188 0.651- 43 2.37 11 2.37 3 2.38 35 2.38 7 2.44 39 2.44 15 2.45 47 2.45
30 2.53 102 2.54 38 2.54 14 2.55
7 0.060 0.064 0.595- 6 2.44 102 2.45 126 2.45 30 2.45 39 2.54 15 2.54 103 2.54 31 2.54
26 2.54 2 2.54 122 2.54 98 2.54
8 0.185 0.189 0.411- 16 2.54 32 2.54 40 2.54 104 2.54 33 2.54 1 2.54 41 2.54 9 2.54
13 2.54 5 2.54 45 2.54 37 2.54
9 0.060 0.314 0.473- 1 2.54 17 2.54 41 2.54 105 2.54 10 2.54 98 2.54 2 2.54 106 2.54
104 2.54 16 2.54 8 2.54 112 2.54
10 0.185 0.439 0.534- 2 2.54 18 2.54 42 2.54 106 2.54 47 2.54 17 2.54 9 2.54 49 2.54
41 2.54 23 2.54 15 2.54 55 2.54
11 0.062 0.313 0.705- 6 2.37 14 2.37 102 2.38 110 2.39 43 2.49 3 2.53 107 2.53 19 2.56
12 0.185 0.439 0.289- 4 2.54 20 2.54 44 2.54 108 2.54 13 2.54 45 2.54 53 2.54 21 2.54
13 0.060 0.314 0.350- 5 2.54 21 2.54 45 2.54 109 2.54 16 2.54 104 2.54 8 2.54 112 2.54
12 2.54 108 2.54 4 2.54 100 2.54
14 0.185 0.439 0.651- 11 2.37 43 2.37 51 2.37 19 2.38 55 2.44 47 2.44 23 2.44 15 2.44
46 2.52 110 2.52 6 2.55 22 2.55
15 0.060 0.314 0.595- 110 2.44 14 2.44 102 2.44 6 2.45 111 2.54 47 2.54 7 2.54 23 2.54
10 2.54 106 2.54 2 2.54 98 2.54
16 0.185 0.439 0.411- 8 2.54 24 2.54 48 2.54 112 2.54 41 2.54 17 2.54 49 2.54 9 2.54
13 2.54 21 2.54 53 2.54 45 2.54
17 0.060 0.564 0.473- 9 2.54 25 2.54 49 2.54 113 2.54 18 2.54 106 2.54 10 2.54 114 2.54
112 2.54 24 2.54 16 2.54 120 2.54
18 0.185 0.689 0.534- 10 2.54 26 2.54 50 2.54 114 2.54 49 2.54 25 2.54 57 2.54 17 2.54
23 2.54 31 2.54 63 2.54 55 2.54
19 0.061 0.565 0.705- 22 2.37 14 2.38 118 2.38 110 2.38 51 2.50 27 2.53 115 2.53 11 2.56
20 0.185 0.689 0.289- 12 2.54 28 2.54 52 2.54 116 2.54 21 2.54 53 2.54 61 2.54 29 2.54
21 0.060 0.564 0.350- 13 2.54 29 2.54 53 2.54 117 2.54 24 2.54 112 2.54 16 2.54 120 2.54
20 2.54 116 2.54 12 2.54 108 2.54
22 0.185 0.690 0.651- 51 2.37 19 2.37 59 2.38 27 2.38 31 2.44 63 2.44 23 2.45 55 2.45
30 2.53 54 2.54 118 2.54 14 2.55
23 0.060 0.564 0.595- 110 2.44 14 2.44 22 2.45 118 2.45 15 2.54 31 2.54 106 2.54 10 2.54
114 2.54 18 2.54 119 2.54 55 2.54
24 0.185 0.689 0.411- 16 2.54 32 2.54 56 2.54 120 2.54 49 2.54 25 2.54 57 2.54 17 2.54
21 2.54 29 2.54 61 2.54 53 2.54
25 0.060 0.814 0.473- 1 2.54 17 2.54 57 2.54 121 2.54 18 2.54 114 2.54 26 2.54 122 2.54
120 2.54 24 2.54 32 2.54 128 2.54
26 0.185 0.939 0.534- 2 2.54 18 2.54 58 2.54 122 2.54 33 2.54 57 2.54 1 2.54 25 2.54
31 2.54 7 2.54 39 2.54 63 2.54
27 0.059 0.813 0.705- 118 2.37 126 2.38 30 2.38 22 2.38 19 2.53 123 2.53 59 2.55 3 2.55
28 0.185 0.939 0.289- 4 2.54 20 2.54 60 2.54 124 2.54 37 2.54 5 2.54 61 2.54 29 2.54
29 0.060 0.814 0.350- 5 2.54 21 2.54 61 2.54 125 2.54 24 2.54 120 2.54 32 2.54 128 2.54
20 2.54 124 2.54 28 2.54 116 2.54
30 0.185 0.939 0.652- 3 2.38 59 2.38 27 2.38 35 2.38 39 2.45 63 2.45 7 2.45 31 2.45
22 2.53 6 2.53 62 2.54 126 2.54
31 0.060 0.814 0.595- 22 2.44 118 2.45 126 2.45 30 2.45 23 2.54 7 2.54 63 2.54 127 2.54
18 2.54 122 2.54 26 2.54 114 2.54
32 0.185 0.939 0.411- 8 2.54 24 2.54 64 2.54 128 2.54 33 2.54 57 2.54 1 2.54 25 2.54
29 2.54 61 2.54 5 2.54 37 2.54
33 0.310 0.064 0.473- 1 2.54 41 2.54 57 2.54 65 2.54 2 2.54 26 2.54 58 2.54 34 2.54
8 2.54 40 2.54 64 2.54 32 2.54
34 0.435 0.189 0.534- 2 2.54 42 2.54 58 2.54 66 2.54 47 2.54 33 2.54 65 2.54 41 2.54
73 2.54 71 2.54 39 2.54 79 2.54
35 0.310 0.064 0.705- 38 2.37 62 2.38 30 2.38 6 2.38 43 2.52 67 2.53 3 2.55 59 2.56
36 0.435 0.189 0.289- 4 2.54 44 2.54 60 2.54 68 2.54 37 2.54 45 2.54 69 2.54 77 2.54
37 0.310 0.064 0.350- 5 2.54 45 2.54 61 2.54 69 2.54 8 2.54 32 2.54 64 2.54 40 2.54
60 2.54 36 2.54 28 2.54 4 2.54
38 0.434 0.189 0.651- 35 2.37 67 2.38 43 2.38 75 2.42 47 2.44 39 2.45 79 2.45 71 2.45
6 2.54 62 2.54 46 2.54 70 2.55
39 0.310 0.064 0.595- 6 2.44 38 2.45 62 2.45 30 2.45 47 2.54 7 2.54 71 2.54 63 2.54
58 2.54 34 2.54 26 2.54 2 2.54
40 0.435 0.189 0.411- 8 2.54 48 2.54 64 2.54 72 2.54 41 2.54 65 2.54 33 2.54 73 2.54
69 2.54 45 2.54 37 2.54 77 2.54
41 0.310 0.314 0.473- 9 2.54 33 2.54 49 2.54 73 2.54 34 2.54 42 2.54 10 2.54 2 2.54
8 2.54 48 2.54 16 2.54 40 2.54
42 0.435 0.439 0.534- 10 2.54 34 2.54 50 2.54 74 2.54 41 2.54 73 2.54 49 2.54 81 2.54
47 2.54 79 2.54 55 2.54 87 2.54
43 0.307 0.313 0.705- 6 2.37 14 2.37 38 2.38 46 2.39 11 2.49 35 2.52 75 2.53 51 2.56
44 0.435 0.439 0.289- 12 2.54 36 2.54 52 2.54 76 2.54 53 2.54 45 2.54 77 2.54 85 2.54
45 0.310 0.314 0.350- 13 2.54 37 2.54 53 2.54 77 2.54 40 2.54 48 2.54 16 2.54 8 2.54
44 2.54 36 2.54 4 2.54 12 2.54
46 0.433 0.439 0.651- 43 2.39 51 2.39 55 2.43 47 2.44 75 2.45 87 2.45 83 2.45 79 2.46
14 2.52 38 2.54 54 2.54 78 2.55
47 0.310 0.314 0.595- 46 2.44 14 2.44 38 2.44 6 2.45 15 2.54 39 2.54 79 2.54 55 2.54
2 2.54 10 2.54 34 2.54 42 2.54
48 0.435 0.439 0.411- 16 2.54 40 2.54 56 2.54 80 2.54 41 2.54 73 2.54 49 2.54 81 2.54
77 2.54 45 2.54 53 2.54 85 2.54
49 0.310 0.564 0.473- 17 2.54 41 2.54 57 2.54 81 2.54 42 2.54 50 2.54 18 2.54 10 2.54
16 2.54 56 2.54 24 2.54 48 2.54
50 0.435 0.689 0.534- 18 2.54 42 2.54 58 2.54 82 2.54 49 2.54 81 2.54 57 2.54 89 2.54
63 2.54 55 2.54 95 2.54 87 2.54
51 0.307 0.565 0.705- 22 2.37 14 2.37 54 2.38 46 2.39 19 2.50 59 2.52 83 2.53 43 2.56
52 0.435 0.689 0.289- 20 2.54 44 2.54 60 2.54 84 2.54 61 2.54 53 2.54 85 2.54 93 2.54
53 0.310 0.564 0.350- 21 2.54 45 2.54 61 2.54 85 2.54 48 2.54 56 2.54 24 2.54 16 2.54
52 2.54 44 2.54 12 2.54 20 2.54
54 0.434 0.689 0.652- 59 2.37 91 2.38 51 2.38 83 2.43 63 2.44 95 2.45 55 2.45 87 2.45
62 2.54 22 2.54 46 2.54 86 2.54
55 0.310 0.564 0.595- 46 2.43 14 2.44 54 2.45 22 2.45 87 2.54 63 2.54 47 2.54 50 2.54
42 2.54 23 2.54 18 2.54 10 2.54
56 0.435 0.689 0.411- 24 2.54 48 2.54 64 2.54 88 2.54 49 2.54 81 2.54 57 2.54 89 2.54
85 2.54 53 2.54 61 2.54 93 2.54
57 0.310 0.814 0.473- 25 2.54 33 2.54 49 2.54 89 2.54 26 2.54 50 2.54 58 2.54 18 2.54
56 2.54 32 2.54 64 2.54 24 2.54
58 0.435 0.939 0.534- 26 2.54 34 2.54 50 2.54 90 2.54 57 2.54 65 2.54 89 2.54 33 2.54
39 2.54 71 2.54 63 2.54 95 2.54
59 0.310 0.813 0.705- 54 2.37 22 2.38 30 2.38 62 2.38 51 2.52 91 2.53 27 2.55 35 2.56
60 0.435 0.939 0.289- 28 2.54 36 2.54 52 2.54 92 2.54 61 2.54 69 2.54 37 2.54 93 2.54
61 0.310 0.814 0.350- 29 2.54 37 2.54 53 2.54 93 2.54 32 2.54 56 2.54 64 2.54 24 2.54
20 2.54 60 2.54 52 2.54 28 2.54
62 0.434 0.939 0.652- 91 2.37 67 2.38 35 2.38 59 2.38 39 2.45 63 2.45 71 2.45 95 2.45
30 2.54 54 2.54 38 2.54 94 2.54
63 0.310 0.814 0.595- 22 2.44 54 2.44 62 2.45 30 2.45 55 2.54 95 2.54 31 2.54 39 2.54
50 2.54 18 2.54 58 2.54 26 2.54
64 0.435 0.939 0.411- 32 2.54 40 2.54 56 2.54 96 2.54 57 2.54 65 2.54 89 2.54 33 2.54
69 2.54 61 2.54 93 2.54 37 2.54
65 0.560 0.064 0.473- 33 2.54 73 2.54 89 2.54 97 2.54 34 2.54 58 2.54 90 2.54 66 2.54
40 2.54 72 2.54 96 2.54 64 2.54
66 0.685 0.189 0.534- 34 2.54 74 2.54 90 2.54 98 2.54 111 2.54 97 2.54 65 2.54 105 2.54
73 2.54 71 2.54 103 2.54 79 2.54
67 0.559 0.064 0.705- 62 2.38 94 2.38 38 2.38 70 2.39 35 2.53 75 2.53 91 2.53 99 2.56
68 0.685 0.189 0.289- 36 2.54 76 2.54 92 2.54 100 2.54 69 2.54 77 2.54 101 2.54 109 2.54
69 0.560 0.064 0.350- 37 2.54 77 2.54 93 2.54 101 2.54 40 2.54 64 2.54 96 2.54 72 2.54
92 2.54 68 2.54 60 2.54 36 2.54
70 0.685 0.191 0.652- 99 2.38 67 2.39 107 2.44 75 2.44 111 2.45 79 2.45 103 2.47 71 2.48
78 2.52 102 2.53 38 2.55 94 2.56
71 0.560 0.064 0.595- 38 2.45 62 2.45 94 2.45 70 2.48 39 2.54 103 2.54 58 2.54 90 2.54
34 2.54 66 2.54 79 2.54 95 2.54
72 0.685 0.189 0.411- 40 2.54 80 2.54 96 2.54 104 2.54 73 2.54 97 2.54 65 2.54 105 2.54
101 2.54 77 2.54 69 2.54 109 2.54
73 0.560 0.314 0.473- 41 2.54 65 2.54 81 2.54 105 2.54 66 2.54 74 2.54 42 2.54 34 2.54
40 2.54 80 2.54 48 2.54 72 2.54
74 0.685 0.439 0.534- 42 2.54 66 2.54 82 2.54 106 2.54 73 2.54 105 2.54 81 2.54 113 2.54
111 2.54 79 2.54 119 2.54 87 2.54
75 0.556 0.312 0.708- 129 1.86 38 2.42 70 2.44 46 2.45 78 2.49 43 2.53 67 2.53 83 2.58
107 2.62
76 0.685 0.439 0.289- 44 2.54 68 2.54 84 2.54 108 2.54 85 2.54 77 2.54 109 2.54 117 2.54
77 0.560 0.314 0.350- 45 2.54 69 2.54 85 2.54 109 2.54 72 2.54 80 2.54 48 2.54 40 2.54
76 2.54 68 2.54 36 2.54 44 2.54
78 0.684 0.439 0.651- 87 2.43 79 2.43 119 2.43 111 2.44 115 2.49 75 2.49 83 2.49 107 2.49
70 2.52 86 2.52 46 2.55 110 2.56
79 0.560 0.314 0.595- 78 2.43 38 2.45 70 2.45 46 2.46 87 2.54 47 2.54 111 2.54 42 2.54
74 2.54 71 2.54 34 2.54 66 2.54
80 0.685 0.439 0.411- 48 2.54 72 2.54 88 2.54 112 2.54 73 2.54 105 2.54 81 2.54 113 2.54
109 2.54 77 2.54 85 2.54 117 2.54
81 0.560 0.564 0.473- 49 2.54 73 2.54 89 2.54 113 2.54 74 2.54 82 2.54 50 2.54 42 2.54
48 2.54 88 2.54 56 2.54 80 2.54
82 0.685 0.689 0.534- 50 2.54 74 2.54 90 2.54 114 2.54 81 2.54 113 2.54 89 2.54 121 2.54
127 2.54 119 2.54 95 2.54 87 2.54
83 0.556 0.566 0.708- 129 1.86 54 2.43 86 2.44 46 2.45 78 2.49 91 2.53 51 2.53 75 2.58
115 2.61
84 0.685 0.689 0.289- 52 2.54 76 2.54 92 2.54 116 2.54 93 2.54 85 2.54 117 2.54 125 2.54
85 0.560 0.564 0.350- 53 2.54 77 2.54 93 2.54 117 2.54 80 2.54 88 2.54 56 2.54 48 2.54
84 2.54 76 2.54 44 2.54 52 2.54
86 0.685 0.687 0.652- 123 2.38 91 2.38 115 2.44 83 2.44 87 2.45 119 2.45 95 2.47 127 2.47
78 2.52 118 2.54 54 2.54 94 2.56
87 0.560 0.564 0.595- 78 2.43 54 2.45 86 2.45 46 2.45 95 2.54 55 2.54 119 2.54 79 2.54
50 2.54 82 2.54 42 2.54 74 2.54
88 0.685 0.689 0.411- 56 2.54 80 2.54 96 2.54 120 2.54 81 2.54 113 2.54 89 2.54 121 2.54
117 2.54 85 2.54 93 2.54 125 2.54
89 0.560 0.814 0.473- 57 2.54 65 2.54 81 2.54 121 2.54 58 2.54 82 2.54 90 2.54 50 2.54
88 2.54 64 2.54 96 2.54 56 2.54
90 0.685 0.939 0.534- 58 2.54 66 2.54 82 2.54 122 2.54 89 2.54 97 2.54 121 2.54 65 2.54
71 2.54 103 2.54 127 2.54 95 2.54
91 0.559 0.815 0.705- 62 2.37 94 2.37 54 2.38 86 2.38 83 2.53 67 2.53 59 2.53 123 2.55
92 0.685 0.939 0.289- 60 2.54 68 2.54 84 2.54 124 2.54 93 2.54 101 2.54 69 2.54 125 2.54
93 0.560 0.814 0.350- 61 2.54 69 2.54 85 2.54 125 2.54 64 2.54 88 2.54 96 2.54 56 2.54
52 2.54 92 2.54 84 2.54 60 2.54
94 0.685 0.939 0.652- 99 2.37 91 2.37 67 2.38 123 2.38 103 2.45 71 2.45 127 2.46 95 2.46
126 2.54 62 2.54 70 2.56 86 2.56
95 0.560 0.814 0.595- 54 2.45 62 2.45 94 2.46 86 2.47 87 2.54 63 2.54 127 2.54 50 2.54
82 2.54 71 2.54 58 2.54 90 2.54
96 0.685 0.939 0.411- 64 2.54 72 2.54 88 2.54 128 2.54 89 2.54 97 2.54 121 2.54 65 2.54
101 2.54 93 2.54 125 2.54 69 2.54
97 0.810 0.064 0.473- 1 2.54 65 2.54 105 2.54 121 2.54 98 2.54 66 2.54 90 2.54 122 2.54
96 2.54 72 2.54 104 2.54 128 2.54
98 0.935 0.189 0.534- 2 2.54 66 2.54 106 2.54 122 2.54 111 2.54 105 2.54 9 2.54 1 2.54
97 2.54 15 2.54 103 2.54 7 2.54
99 0.811 0.064 0.705- 126 2.37 94 2.37 102 2.38 70 2.38 3 2.52 107 2.54 123 2.54 67 2.56
100 0.935 0.189 0.289- 4 2.54 68 2.54 108 2.54 124 2.54 101 2.54 13 2.54 109 2.54 5 2.54
101 0.810 0.064 0.350- 5 2.54 69 2.54 109 2.54 125 2.54 104 2.54 72 2.54 96 2.54 128 2.54
68 2.54 124 2.54 100 2.54 92 2.54
102 0.935 0.189 0.652- 3 2.37 99 2.38 11 2.38 107 2.43 15 2.44 111 2.45 7 2.45 103 2.45
70 2.53 6 2.54 110 2.54 126 2.54
103 0.810 0.064 0.595- 102 2.45 126 2.45 94 2.45 70 2.47 111 2.54 7 2.54 71 2.54 127 2.54
66 2.54 122 2.54 98 2.54 90 2.54
104 0.935 0.189 0.411- 8 2.54 72 2.54 112 2.54 128 2.54 97 2.54 105 2.54 9 2.54 1 2.54
5 2.54 109 2.54 13 2.54 101 2.54
105 0.810 0.314 0.473- 9 2.54 73 2.54 97 2.54 113 2.54 66 2.54 98 2.54 106 2.54 74 2.54
104 2.54 72 2.54 112 2.54 80 2.54
106 0.935 0.439 0.534- 10 2.54 74 2.54 98 2.54 114 2.54 111 2.54 105 2.54 9 2.54 113 2.54
17 2.54 15 2.54 23 2.54 119 2.54
107 0.813 0.313 0.708- 130 1.86 102 2.43 70 2.44 110 2.45 78 2.49 11 2.53 99 2.54 115 2.56
75 2.62
108 0.935 0.439 0.289- 12 2.54 76 2.54 100 2.54 116 2.54 21 2.54 109 2.54 13 2.54 117 2.54
109 0.810 0.314 0.350- 13 2.54 77 2.54 101 2.54 117 2.54 72 2.54 104 2.54 112 2.54 80 2.54
76 2.54 108 2.54 100 2.54 68 2.54
110 0.936 0.439 0.651- 19 2.38 11 2.39 23 2.44 15 2.44 107 2.45 119 2.45 111 2.45 115 2.45
14 2.52 102 2.54 118 2.54 78 2.56
111 0.810 0.314 0.595- 78 2.44 102 2.45 70 2.45 110 2.45 15 2.54 103 2.54 98 2.54 79 2.54
119 2.54 106 2.54 66 2.54 74 2.54
112 0.935 0.439 0.411- 16 2.54 80 2.54 104 2.54 120 2.54 17 2.54 105 2.54 113 2.54 9 2.54
109 2.54 21 2.54 117 2.54 13 2.54
113 0.810 0.564 0.473- 17 2.54 81 2.54 105 2.54 121 2.54 74 2.54 106 2.54 114 2.54 82 2.54
112 2.54 80 2.54 120 2.54 88 2.54
114 0.935 0.689 0.534- 18 2.54 82 2.54 106 2.54 122 2.54 25 2.54 113 2.54 121 2.54 17 2.54
31 2.54 23 2.54 127 2.54 119 2.54
115 0.812 0.565 0.708- 130 1.86 118 2.43 86 2.44 110 2.45 78 2.49 123 2.53 19 2.53 107 2.56
83 2.61
116 0.935 0.689 0.289- 20 2.54 84 2.54 108 2.54 124 2.54 29 2.54 117 2.54 21 2.54 125 2.54
117 0.810 0.564 0.350- 21 2.54 85 2.54 109 2.54 125 2.54 80 2.54 112 2.54 120 2.54 88 2.54
84 2.54 116 2.54 108 2.54 76 2.54
118 0.934 0.689 0.652- 27 2.37 123 2.38 19 2.38 115 2.43 127 2.44 31 2.45 119 2.45 23 2.45
126 2.54 86 2.54 22 2.54 110 2.54
119 0.810 0.564 0.595- 78 2.43 118 2.45 110 2.45 86 2.45 87 2.54 127 2.54 111 2.54 82 2.54
74 2.54 23 2.54 114 2.54 106 2.54
120 0.935 0.689 0.411- 24 2.54 88 2.54 112 2.54 128 2.54 25 2.54 113 2.54 121 2.54 17 2.54
117 2.54 29 2.54 125 2.54 21 2.54
121 0.810 0.814 0.473- 25 2.54 89 2.54 97 2.54 113 2.54 82 2.54 90 2.54 114 2.54 122 2.54
88 2.54 120 2.54 96 2.54 128 2.54
122 0.935 0.939 0.534- 26 2.54 90 2.54 98 2.54 114 2.54 97 2.54 1 2.54 25 2.54 121 2.54
103 2.54 31 2.54 7 2.54 127 2.54
123 0.810 0.814 0.705- 94 2.38 118 2.38 86 2.38 126 2.38 115 2.53 27 2.53 99 2.54 91 2.55
124 0.935 0.939 0.289- 28 2.54 92 2.54 100 2.54 116 2.54 29 2.54 101 2.54 5 2.54 125 2.54
125 0.810 0.814 0.350- 29 2.54 93 2.54 101 2.54 117 2.54 88 2.54 96 2.54 120 2.54 128 2.54
92 2.54 84 2.54 124 2.54 116 2.54
126 0.935 0.939 0.652- 99 2.37 27 2.38 3 2.38 123 2.38 127 2.45 31 2.45 103 2.45 7 2.45
118 2.54 94 2.54 30 2.54 102 2.54
127 0.810 0.814 0.595- 118 2.44 126 2.45 94 2.46 86 2.47 119 2.54 95 2.54 103 2.54 31 2.54
82 2.54 114 2.54 90 2.54 122 2.54
128 0.935 0.939 0.411- 32 2.54 96 2.54 104 2.54 120 2.54 97 2.54 1 2.54 25 2.54 121 2.54
29 2.54 5 2.54 101 2.54 125 2.54
129 0.622 0.439 0.748- 130 1.27 83 1.86 75 1.86
130 0.746 0.439 0.748- 129 1.27 107 1.86 115 1.86
LATTYP: Found a simple tetragonal cell.
ALAT = 10.1580000000
C/A-ratio = 2.8908840323
Lattice vectors:
A1 = ( 10.1580000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1580000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 29.3656000000)
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 : 3030.0884
direct lattice vectors reciprocal lattice vectors
10.158000000 0.000000000 0.000000000 0.098444576 0.000000000 0.000000000
0.000000000 10.158000000 0.000000000 0.000000000 0.098444576 0.000000000
0.000000000 0.000000000 29.365600000 0.000000000 0.000000000 0.034053450
length of vectors
10.158000000 10.158000000 29.365600000 0.098444576 0.098444576 0.034053450
position of ions in fractional coordinates (direct lattice)
0.059625550 0.063752550 0.472617530
0.184625550 0.188752550 0.533767310
0.059054970 0.064227430 0.704659490
0.184625550 0.188752550 0.289083890
0.059625550 0.063752550 0.350313170
0.184556210 0.187912770 0.651263150
0.059625550 0.063752550 0.594917110
0.184625550 0.188752550 0.411467730
0.059625550 0.313752550 0.472617530
0.184625550 0.438752550 0.533767310
0.061948130 0.312970510 0.704578180
0.184625550 0.438752550 0.289083890
0.059625550 0.313752550 0.350313170
0.184685760 0.438754020 0.651395430
0.059625550 0.313752550 0.594917110
0.184625550 0.438752550 0.411467730
0.059625550 0.563752550 0.472617530
0.184625550 0.688752550 0.533767310
0.061238730 0.564673600 0.704558390
0.184625550 0.688752550 0.289083890
0.059625550 0.563752550 0.350313170
0.184578240 0.689751110 0.651290970
0.059625550 0.563752550 0.594917110
0.184625550 0.688752550 0.411467730
0.059625550 0.813752550 0.472617530
0.184625550 0.938752550 0.533767310
0.059132430 0.813417990 0.704689510
0.184625550 0.938752550 0.289083890
0.059625550 0.813752550 0.350313170
0.184777180 0.938826880 0.651854720
0.059625550 0.813752550 0.594917110
0.184625550 0.938752550 0.411467730
0.309625550 0.063752550 0.472617530
0.434625550 0.188752550 0.533767310
0.310182580 0.064494610 0.704714330
0.434625550 0.188752550 0.289083890
0.309625550 0.063752550 0.350313170
0.434400830 0.188898300 0.651486090
0.309625550 0.063752550 0.594917110
0.434625550 0.188752550 0.411467730
0.309625550 0.313752550 0.472617530
0.434625550 0.438752550 0.533767310
0.307267860 0.312664910 0.704575920
0.434625550 0.438752550 0.289083890
0.309625550 0.313752550 0.350313170
0.432751770 0.438970770 0.651436460
0.309625490 0.313752520 0.594917080
0.434625550 0.438752550 0.411467730
0.309625550 0.563752550 0.472617530
0.434625550 0.688752550 0.533767310
0.307085270 0.565131640 0.704607980
0.434625550 0.688752550 0.289083890
0.309625550 0.563752550 0.350313170
0.434234800 0.689244420 0.651532220
0.309626870 0.563752590 0.594917750
0.434625550 0.688752550 0.411467730
0.309625550 0.813752550 0.472617530
0.434625550 0.938752550 0.533767310
0.309697450 0.812946440 0.704757950
0.434625550 0.938752550 0.289083890
0.309625550 0.813752550 0.350313170
0.434380050 0.938868710 0.651666930
0.309625610 0.813752490 0.594917130
0.434625550 0.938752550 0.411467730
0.559625550 0.063752550 0.472617530
0.684625550 0.188752550 0.533767310
0.558881630 0.063791910 0.704776180
0.684625550 0.188752550 0.289083890
0.559625550 0.063752550 0.350313170
0.685216540 0.190852850 0.652271860
0.559625550 0.063752550 0.594917110
0.684625550 0.188752550 0.411467730
0.559625550 0.313752550 0.472617530
0.684625550 0.438752550 0.533767310
0.555822630 0.312425940 0.708311740
0.684625550 0.438752550 0.289083890
0.559625550 0.313752550 0.350313170
0.684255020 0.438980200 0.650829370
0.559625540 0.313753850 0.594917710
0.684625550 0.438752550 0.411467730
0.559625550 0.563752550 0.472617530
0.684625550 0.688752550 0.533767310
0.555891400 0.565973420 0.708381010
0.684625550 0.688752550 0.289083890
0.559625550 0.563752550 0.350313170
0.684615860 0.687490620 0.652164670
0.559625530 0.563752650 0.594918540
0.684625550 0.688752550 0.411467730
0.559625550 0.813752550 0.472617530
0.684625550 0.938752550 0.533767310
0.559038110 0.814560120 0.704769360
0.684625550 0.938752550 0.289083890
0.559625550 0.813752550 0.350313170
0.684741360 0.939214420 0.651941300
0.559625540 0.813751220 0.594917770
0.684625550 0.938752550 0.411467730
0.809625550 0.063752550 0.472617530
0.934625550 0.188752550 0.533767310
0.810639260 0.063593150 0.704777290
0.934625550 0.188752550 0.289083890
0.809625550 0.063752550 0.350313170
0.934718140 0.189011500 0.651507500
0.809625550 0.063752550 0.594917110
0.934625550 0.188752550 0.411467730
0.809625550 0.313752550 0.472617530
0.934625550 0.438752550 0.533767310
0.813396240 0.312910920 0.708438240
0.934625550 0.438752550 0.289083890
0.809625550 0.313752550 0.350313170
0.936191900 0.438859540 0.651366400
0.809625620 0.313752510 0.594917070
0.934625550 0.438752550 0.411467730
0.809625550 0.563752550 0.472617530
0.934625550 0.688752550 0.533767310
0.812496060 0.565201820 0.708323520
0.934625550 0.688752550 0.289083890
0.809625550 0.563752550 0.350313170
0.934371120 0.689095630 0.651537810
0.809624240 0.563752600 0.594917740
0.934625550 0.688752550 0.411467730
0.809625550 0.813752550 0.472617530
0.934625550 0.938752550 0.533767310
0.809860310 0.813783970 0.704830740
0.934625550 0.938752550 0.289083890
0.809625550 0.813752550 0.350313170
0.934623460 0.938684760 0.651610290
0.809625490 0.813752490 0.594917130
0.934625550 0.938752550 0.411467730
0.621533310 0.439135790 0.748237500
0.746321490 0.438845820 0.748218610
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
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
----------------------------------------------------------------------------------------
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 0.000000 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
0.049222 0.000000 0.000000 1.000000
0.000000 0.049222 0.000000 1.000000
0.049222 0.049222 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 700
number of dos NEDOS = 301 number of ions NIONS = 130
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 360000
max r-space proj IRMAX = 2279 max aug-charges IRDMAX= 4885
dimension x,y,z NGX = 50 NGY = 50 NGZ = 144
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 288
support grid NGXF= 100 NGYF= 100 NGZF= 288
ions per type = 128 2
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.30 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 = 400.0 eV 29.40 Ry 5.42 a.u. 16.57 16.57 47.89*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.236E-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 = 58.93 14.00
Ionic Valenz
ZVAL = 9.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 0.75
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1162.0000 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 = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.31 157.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.189392 2.247625 19.247536 1.414654
Thomas-Fermi vector in A = 2.325501
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 119
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 : 400.00
volume of cell : 3030.09
direct lattice vectors reciprocal lattice vectors
10.158000000 0.000000000 0.000000000 0.098444576 0.000000000 0.000000000
0.000000000 10.158000000 0.000000000 0.000000000 0.098444576 0.000000000
0.000000000 0.000000000 29.365600000 0.000000000 0.000000000 0.034053450
length of vectors
10.158000000 10.158000000 29.365600000 0.098444576 0.098444576 0.034053450
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04922229 0.00000000 0.00000000 0.250
0.00000000 0.04922229 0.00000000 0.250
0.04922229 0.04922229 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)
0.05962555 0.06375255 0.47261753
0.18462555 0.18875255 0.53376731
0.05905497 0.06422743 0.70465949
0.18462555 0.18875255 0.28908389
0.05962555 0.06375255 0.35031317
0.18455621 0.18791277 0.65126315
0.05962555 0.06375255 0.59491711
0.18462555 0.18875255 0.41146773
0.05962555 0.31375255 0.47261753
0.18462555 0.43875255 0.53376731
0.06194813 0.31297051 0.70457818
0.18462555 0.43875255 0.28908389
0.05962555 0.31375255 0.35031317
0.18468576 0.43875402 0.65139543
0.05962555 0.31375255 0.59491711
0.18462555 0.43875255 0.41146773
0.05962555 0.56375255 0.47261753
0.18462555 0.68875255 0.53376731
0.06123873 0.56467360 0.70455839
0.18462555 0.68875255 0.28908389
0.05962555 0.56375255 0.35031317
0.18457824 0.68975111 0.65129097
0.05962555 0.56375255 0.59491711
0.18462555 0.68875255 0.41146773
0.05962555 0.81375255 0.47261753
0.18462555 0.93875255 0.53376731
0.05913243 0.81341799 0.70468951
0.18462555 0.93875255 0.28908389
0.05962555 0.81375255 0.35031317
0.18477718 0.93882688 0.65185472
0.05962555 0.81375255 0.59491711
0.18462555 0.93875255 0.41146773
0.30962555 0.06375255 0.47261753
0.43462555 0.18875255 0.53376731
0.31018258 0.06449461 0.70471433
0.43462555 0.18875255 0.28908389
0.30962555 0.06375255 0.35031317
0.43440083 0.18889830 0.65148609
0.30962555 0.06375255 0.59491711
0.43462555 0.18875255 0.41146773
0.30962555 0.31375255 0.47261753
0.43462555 0.43875255 0.53376731
0.30726786 0.31266491 0.70457592
0.43462555 0.43875255 0.28908389
0.30962555 0.31375255 0.35031317
0.43275177 0.43897077 0.65143646
0.30962549 0.31375252 0.59491708
0.43462555 0.43875255 0.41146773
0.30962555 0.56375255 0.47261753
0.43462555 0.68875255 0.53376731
0.30708527 0.56513164 0.70460798
0.43462555 0.68875255 0.28908389
0.30962555 0.56375255 0.35031317
0.43423480 0.68924442 0.65153222
0.30962687 0.56375259 0.59491775
0.43462555 0.68875255 0.41146773
0.30962555 0.81375255 0.47261753
0.43462555 0.93875255 0.53376731
0.30969745 0.81294644 0.70475795
0.43462555 0.93875255 0.28908389
0.30962555 0.81375255 0.35031317
0.43438005 0.93886871 0.65166693
0.30962561 0.81375249 0.59491713
0.43462555 0.93875255 0.41146773
0.55962555 0.06375255 0.47261753
0.68462555 0.18875255 0.53376731
0.55888163 0.06379191 0.70477618
0.68462555 0.18875255 0.28908389
0.55962555 0.06375255 0.35031317
0.68521654 0.19085285 0.65227186
0.55962555 0.06375255 0.59491711
0.68462555 0.18875255 0.41146773
0.55962555 0.31375255 0.47261753
0.68462555 0.43875255 0.53376731
0.55582263 0.31242594 0.70831174
0.68462555 0.43875255 0.28908389
0.55962555 0.31375255 0.35031317
0.68425502 0.43898020 0.65082937
0.55962554 0.31375385 0.59491771
0.68462555 0.43875255 0.41146773
0.55962555 0.56375255 0.47261753
0.68462555 0.68875255 0.53376731
0.55589140 0.56597342 0.70838101
0.68462555 0.68875255 0.28908389
0.55962555 0.56375255 0.35031317
0.68461586 0.68749062 0.65216467
0.55962553 0.56375265 0.59491854
0.68462555 0.68875255 0.41146773
0.55962555 0.81375255 0.47261753
0.68462555 0.93875255 0.53376731
0.55903811 0.81456012 0.70476936
0.68462555 0.93875255 0.28908389
0.55962555 0.81375255 0.35031317
0.68474136 0.93921442 0.65194130
0.55962554 0.81375122 0.59491777
0.68462555 0.93875255 0.41146773
0.80962555 0.06375255 0.47261753
0.93462555 0.18875255 0.53376731
0.81063926 0.06359315 0.70477729
0.93462555 0.18875255 0.28908389
0.80962555 0.06375255 0.35031317
0.93471814 0.18901150 0.65150750
0.80962555 0.06375255 0.59491711
0.93462555 0.18875255 0.41146773
0.80962555 0.31375255 0.47261753
0.93462555 0.43875255 0.53376731
0.81339624 0.31291092 0.70843824
0.93462555 0.43875255 0.28908389
0.80962555 0.31375255 0.35031317
0.93619190 0.43885954 0.65136640
0.80962562 0.31375251 0.59491707
0.93462555 0.43875255 0.41146773
0.80962555 0.56375255 0.47261753
0.93462555 0.68875255 0.53376731
0.81249606 0.56520182 0.70832352
0.93462555 0.68875255 0.28908389
0.80962555 0.56375255 0.35031317
0.93437112 0.68909563 0.65153781
0.80962424 0.56375260 0.59491774
0.93462555 0.68875255 0.41146773
0.80962555 0.81375255 0.47261753
0.93462555 0.93875255 0.53376731
0.80986031 0.81378397 0.70483074
0.93462555 0.93875255 0.28908389
0.80962555 0.81375255 0.35031317
0.93462346 0.93868476 0.65161029
0.80962549 0.81375249 0.59491713
0.93462555 0.93875255 0.41146773
0.62153331 0.43913579 0.74823750
0.74632149 0.43884582 0.74821861
position of ions in cartesian coordinates (Angst):
0.60567634 0.64759840 13.87869734
1.87542634 1.91734840 15.67439732
0.59988039 0.65242223 20.69274872
1.87542634 1.91734840 8.48912188
0.60567634 0.64759840 10.28715642
1.87472198 1.90881792 19.12473316
0.60567634 0.64759840 17.47009789
1.87542634 1.91734840 12.08299677
0.60567634 3.18709840 13.87869734
1.87542634 4.45684840 15.67439732
0.62926910 3.17915444 20.69036100
1.87542634 4.45684840 8.48912188
0.60567634 3.18709840 10.28715642
1.87603795 4.45686334 19.12861764
0.60567634 3.18709840 17.47009789
1.87542634 4.45684840 12.08299677
0.60567634 5.72659840 13.87869734
1.87542634 6.99634840 15.67439732
0.62206302 5.73595443 20.68977986
1.87542634 6.99634840 8.48912188
0.60567634 5.72659840 10.28715642
1.87494576 7.00649178 19.12555011
0.60567634 5.72659840 17.47009789
1.87542634 6.99634840 12.08299677
0.60567634 8.26609840 13.87869734
1.87542634 9.53584840 15.67439732
0.60066722 8.26269994 20.69363027
1.87542634 9.53584840 8.48912188
0.60567634 8.26609840 10.28715642
1.87696659 9.53660345 19.14210497
0.60567634 8.26609840 17.47009789
1.87542634 9.53584840 12.08299677
3.14517634 0.64759840 13.87869734
4.41492634 1.91734840 15.67439732
3.15083465 0.65513625 20.69435913
4.41492634 1.91734840 8.48912188
3.14517634 0.64759840 10.28715642
4.41264363 1.91882893 19.13127992
3.14517634 0.64759840 17.47009789
4.41492634 1.91734840 12.08299677
3.14517634 3.18709840 13.87869734
4.41492634 4.45684840 15.67439732
3.12122692 3.17605016 20.69029464
4.41492634 4.45684840 8.48912188
3.14517634 3.18709840 10.28715642
4.39589248 4.45906508 19.12982251
3.14517573 3.18709810 17.47009700
4.41492634 4.45684840 12.08299677
3.14517634 5.72659840 13.87869734
4.41492634 6.99634840 15.67439732
3.11937217 5.74060720 20.69123610
4.41492634 6.99634840 8.48912188
3.14517634 5.72659840 10.28715642
4.41095710 7.00134482 19.13263456
3.14518975 5.72659881 17.47011668
4.41492634 6.99634840 12.08299677
3.14517634 8.26609840 13.87869734
4.41492634 9.53584840 15.67439732
3.14590670 8.25790994 20.69564006
4.41492634 9.53584840 8.48912188
3.14517634 8.26609840 10.28715642
4.41243255 9.53702836 19.13659040
3.14517695 8.26609779 17.47009847
4.41492634 9.53584840 12.08299677
5.68467634 0.64759840 13.87869734
6.95442634 1.91734840 15.67439732
5.67711960 0.64799822 20.69617539
6.95442634 1.91734840 8.48912188
5.68467634 0.64759840 10.28715642
6.96042961 1.93868325 19.15435453
5.68467634 0.64759840 17.47009789
6.95442634 1.91734840 12.08299677
5.68467634 3.18709840 13.87869734
6.95442634 4.45684840 15.67439732
5.64604628 3.17362270 20.79999923
6.95442634 4.45684840 8.48912188
5.68467634 3.18709840 10.28715642
6.95066249 4.45916087 19.11199495
5.68467624 3.18711161 17.47011550
6.95442634 4.45684840 12.08299677
5.68467634 5.72659840 13.87869734
6.95442634 6.99634840 15.67439732
5.64674484 5.74915800 20.80203339
6.95442634 6.99634840 8.48912188
5.68467634 5.72659840 10.28715642
6.95432791 6.98352972 19.15120683
5.68467613 5.72659942 17.47013988
6.95442634 6.99634840 12.08299677
5.68467634 8.26609840 13.87869734
6.95442634 9.53584840 15.67439732
5.67870912 8.27430170 20.69597512
6.95442634 9.53584840 8.48912188
5.68467634 8.26609840 10.28715642
6.95560273 9.54054008 19.14464744
5.68467624 8.26608489 17.47011727
6.95442634 9.53584840 12.08299677
8.22417634 0.64759840 13.87869734
9.49392634 1.91734840 15.67439732
8.23447360 0.64597922 20.69620799
9.49392634 1.91734840 8.48912188
8.22417634 0.64759840 10.28715642
9.49486687 1.91997882 19.13190864
8.22417634 0.64759840 17.47009789
9.49392634 1.91734840 12.08299677
8.22417634 3.18709840 13.87869734
9.49392634 4.45684840 15.67439732
8.26247901 3.17854913 20.80371398
9.49392634 4.45684840 8.48912188
8.22417634 3.18709840 10.28715642
9.50983732 4.45793521 19.12776516
8.22417705 3.18709800 17.47009671
9.49392634 4.45684840 12.08299677
8.22417634 5.72659840 13.87869734
9.49392634 6.99634840 15.67439732
8.25333498 5.74132009 20.80034516
9.49392634 6.99634840 8.48912188
8.22417634 5.72659840 10.28715642
9.49134184 6.99983341 19.13279871
8.22416303 5.72659891 17.47011639
9.49392634 6.99634840 12.08299677
8.22417634 8.26609840 13.87869734
9.49392634 9.53584840 15.67439732
8.22656103 8.26641757 20.69777758
9.49392634 9.53584840 8.48912188
8.22417634 8.26609840 10.28715642
9.49390511 9.53515979 19.13492713
8.22417573 8.26609779 17.47009847
9.49392634 9.53584840 12.08299677
6.31353536 4.46074135 21.97244313
7.58113370 4.45779584 21.97188841
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 55115
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 54994
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 54994
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 54944
maximum and minimum number of plane-waves per node : 55115 54944
maximum number of plane-waves: 55115
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 47
IXMIN= -17 IYMIN= -17 IZMIN= -47
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 784849. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28788. kBytes
fftplans : 25797. kBytes
grid : 54960. kBytes
one-center: 2021. kBytes
wavefun : 643283. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 95
(NGX =100 NGY =100 NGZ =288)
gives a total of 103455 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1162.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2162
Maximum index for augmentation-charges 1158 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0232: real time 0.0232
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3416: real time 0.3414
SETDIJ: cpu time 0.0568: real time 0.0568
EDDAV: cpu time 48.1430: real time 48.3487
DOS: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 48.5460: real time 48.7515
eigenvalue-minimisations : 5656
total energy-change (2. order) : 0.8888199E+04 (-0.4356040E+05)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -791285.02214599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2143.19195452
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = 0.01333222
eigenvalues EBANDS = 10346.40176416
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8888.19861891 eV
energy without entropy = 8888.18528669 energy(sigma->0) = 8888.19417484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 48.1783: real time 48.3784
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 48.1820: real time 48.3821
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.8920030E+04 (-0.8607771E+04)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -791285.02214599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2143.19195452
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = 0.01352317
eigenvalues EBANDS = 1426.37156538
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.83138892 eV
energy without entropy = -31.84491209 energy(sigma->0) = -31.83589665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 49.0757: real time 49.3124
DOS: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 49.0789: real time 49.3156
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.8609691E+03 (-0.7585229E+03)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -791285.02214599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2143.19195452
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.13104984
eigenvalues EBANDS = 565.54702208
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -892.80050523 eV
energy without entropy = -892.66945539 energy(sigma->0) = -892.75682195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 70.9344: real time 70.9838
DOS: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 70.9375: real time 70.9869
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.1092760E+03 (-0.1009922E+03)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -791285.02214599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2143.19195452
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.05283074
eigenvalues EBANDS = 456.19283763
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1002.07647058 eV
energy without entropy = -1002.02363984 energy(sigma->0) = -1002.05886034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 65.4581: real time 65.5072
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.0696: real time 1.0767
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 66.5398: real time 66.5960
eigenvalue-minimisations : 8976
total energy-change (2. order) :-0.8480514E+01 (-0.8000733E+01)
number of electron 1162.0000179 magnetization
augmentation part 584.9135428 magnetization
Broyden mixing:
rms(total) = 0.11130E+02 rms(broyden)= 0.11129E+02
rms(prec ) = 0.11911E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -791285.02214599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2143.19195452
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.02343267
eigenvalues EBANDS = 447.68292579
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1010.55698436 eV
energy without entropy = -1010.53355168 energy(sigma->0) = -1010.54917347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2975: real time 0.2975
SETDIJ: cpu time 0.0554: real time 0.0554
EDDAV: cpu time 75.8509: real time 75.9023
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.0708: real time 1.0790
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 77.2878: real time 77.3473
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.1670420E+04 (-0.6601132E+03)
number of electron 1162.0000690 magnetization
augmentation part 645.8671106 magnetization
Broyden mixing:
rms(total) = 0.45105E+02 rms(broyden)= 0.45104E+02
rms(prec ) = 0.60933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0553
0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -790689.97105266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2015.59854970
PAW double counting = 99765.93384602 -105817.78933236
entropy T*S EENTRO = -0.01238211
eigenvalues EBANDS = -2428.56704205
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2680.97712389 eV
energy without entropy = -2680.96474178 energy(sigma->0) = -2680.97299652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2916: real time 0.2916
SETDIJ: cpu time 0.0555: real time 0.0555
EDDAV: cpu time 62.8348: real time 62.8870
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.0658: real time 1.0741
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 64.2630: real time 64.3234
eigenvalue-minimisations : 8416
total energy-change (2. order) : 0.1514460E+04 (-0.5675111E+03)
number of electron 1162.0000341 magnetization
augmentation part 692.9120956 magnetization
Broyden mixing:
rms(total) = 0.20749E+02 rms(broyden)= 0.20749E+02
rms(prec ) = 0.25627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1381
0.1922 0.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -790193.15642833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2015.46284494
PAW double counting = 100489.64507154 -106564.81007345
entropy T*S EENTRO = 0.20321501
eigenvalues EBANDS = -1387.69162542
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.51670613 eV
energy without entropy = -1166.71992115 energy(sigma->0) = -1166.58444447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2981: real time 0.2980
SETDIJ: cpu time 0.0561: real time 0.0561
EDDAV: cpu time 69.1370: real time 69.1926
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.0762: real time 1.0871
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 70.5815: real time 70.6480
eigenvalue-minimisations : 9568
total energy-change (2. order) :-0.3796546E+03 (-0.3221256E+03)
number of electron 1161.9999950 magnetization
augmentation part 693.7908518 magnetization
Broyden mixing:
rms(total) = 0.27785E+02 rms(broyden)= 0.27784E+02
rms(prec ) = 0.40277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1742
0.3197 0.1481 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -788154.51369683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2024.52509091
PAW double counting = 102074.56272091 -108276.24761393
entropy T*S EENTRO = 0.18828952
eigenvalues EBANDS = -3688.51636040
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1546.17128025 eV
energy without entropy = -1546.35956977 energy(sigma->0) = -1546.23404343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2970: real time 0.2969
SETDIJ: cpu time 0.0556: real time 0.0556
EDDAV: cpu time 66.9805: real time 67.0285
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0708: real time 1.0799
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 68.4191: real time 68.4761
eigenvalue-minimisations : 9136
total energy-change (2. order) :-0.2381555E+03 (-0.5344950E+03)
number of electron 1161.9999922 magnetization
augmentation part 665.3686425 magnetization
Broyden mixing:
rms(total) = 0.31994E+02 rms(broyden)= 0.31994E+02
rms(prec ) = 0.41729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
0.4330 0.0915 0.0915 0.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -789475.52932997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2037.55089302
PAW double counting = 104010.62324385 -110381.83639324
entropy T*S EENTRO = 0.07392000
eigenvalues EBANDS = -2449.03938537
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1784.32676214 eV
energy without entropy = -1784.40068214 energy(sigma->0) = -1784.35140214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2995: real time 0.2994
SETDIJ: cpu time 0.0557: real time 0.0557
EDDAV: cpu time 59.3932: real time 59.4402
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 1.0671: real time 1.0751
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 60.8305: real time 60.8854
eigenvalue-minimisations : 7788
total energy-change (2. order) : 0.6187444E+03 (-0.1767312E+03)
number of electron 1162.0000445 magnetization
augmentation part 676.5859470 magnetization
Broyden mixing:
rms(total) = 0.22002E+02 rms(broyden)= 0.22002E+02
rms(prec ) = 0.24836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
0.3660 0.3660 0.1047 0.1047 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 687508.35737470
-Hartree energ DENC = -790059.58199618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2043.61364317
PAW double counting = 106538.16715434 -113045.65491458
entropy T*S EENTRO = -0.03716302
eigenvalues EBANDS = -1115.91934467
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1165.58233137 eV
energy without entropy = -1165.54516836 energy(sigma->0) = -1165.56994370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2984: real time 0.2983
SETDIJ: cpu time 0.0554: real time 0.0554