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 2022.01.24 14:43:17
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
POTCAR: PAW_PBE F 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.999 0.250 0.650- 61 1.77 144 1.77 79 1.83 158 1.84 154 1.93 75 1.94
2 0.167 1.000 0.353- 82 1.76 63 1.77 80 1.86 97 1.86 93 1.92 76 1.92
3 0.000 0.249 0.564- 75 1.76 154 1.76 65 1.81 148 1.81 71 1.81 150 1.81
4 0.167 1.000 0.439- 76 1.77 93 1.77 86 1.80 67 1.80 89 1.80 72 1.81
5 1.000 0.250 0.482- 150 1.76 71 1.76 67 1.79 146 1.79 152 1.81 69 1.81
6 0.167 1.000 0.521- 72 1.77 89 1.77 85 1.78 68 1.79 90 1.81 71 1.81
7 1.000 0.250 0.402- 67 1.74 146 1.74 73 1.80 156 1.80 142 1.85 63 1.85 9 2.56
8 0.166 0.001 0.600- 68 1.74 85 1.74 75 1.79 94 1.80 81 1.84 64 1.85 10 2.55
9 1.000 0.250 0.325- 160 1.66 77 1.66 63 1.67 142 1.67 7 2.56
10 0.165 0.002 0.677- 98 1.65 79 1.66 64 1.68 81 1.68 8 2.55
11 0.001 0.749 0.650- 164 1.77 81 1.77 178 1.83 99 1.84 95 1.93 174 1.94
12 0.167 0.500 0.353- 62 1.76 83 1.77 100 1.86 77 1.86 73 1.92 96 1.92
13 1.000 0.750 0.564- 174 1.76 95 1.76 168 1.81 85 1.81 170 1.81 91 1.81
14 0.167 0.500 0.439- 96 1.77 73 1.77 66 1.80 69 1.80 87 1.81 92 1.81
15 1.000 0.750 0.482- 91 1.76 170 1.76 166 1.79 87 1.79 172 1.81 89 1.81
16 0.167 0.500 0.520- 92 1.77 69 1.77 65 1.79 88 1.79 70 1.81 91 1.81
17 1.000 0.750 0.402- 87 1.74 166 1.74 93 1.80 176 1.80 162 1.85 83 1.85 19 2.56
18 0.166 0.500 0.600- 65 1.74 88 1.74 74 1.79 95 1.80 84 1.82 61 1.84 20 2.55
19 1.000 0.750 0.325- 180 1.66 97 1.66 83 1.67 162 1.67 17 2.56
20 0.167 0.500 0.677- 78 1.66 99 1.66 84 1.68 61 1.68 18 2.55
21 0.334 0.251 0.650- 101 1.75 64 1.78 119 1.84 78 1.84 115 1.94 74 1.95
22 0.500 1.000 0.353- 103 1.77 122 1.77 120 1.86 137 1.86 116 1.92 133 1.92
23 0.334 0.251 0.564- 115 1.76 74 1.76 105 1.80 68 1.81 70 1.82 111 1.82
24 0.500 1.000 0.439- 116 1.77 133 1.77 126 1.80 107 1.80 112 1.81 129 1.81
25 0.334 0.250 0.482- 111 1.76 70 1.76 107 1.79 66 1.79 109 1.80 72 1.81
26 0.500 1.000 0.521- 129 1.77 112 1.77 125 1.79 108 1.79 130 1.81 111 1.81
27 0.333 0.250 0.402- 66 1.74 107 1.74 113 1.80 76 1.80 103 1.85 62 1.85 29 2.56
28 0.500 1.000 0.601- 108 1.74 125 1.74 115 1.80 134 1.80 121 1.82 104 1.82 30 2.55
29 0.333 0.250 0.325- 117 1.66 80 1.67 62 1.67 103 1.67 27 2.56
30 0.500 1.000 0.677- 119 1.66 138 1.66 104 1.68 121 1.68 28 2.55
31 0.332 0.752 0.649- 121 1.77 84 1.78 139 1.81 98 1.87 94 1.90 135 1.93
32 0.500 0.500 0.353- 123 1.77 102 1.77 140 1.86 117 1.86 136 1.92 113 1.92
33 0.334 0.749 0.564- 135 1.76 94 1.77 88 1.80 125 1.80 131 1.80 90 1.81
34 0.500 0.500 0.439- 136 1.78 113 1.78 127 1.80 106 1.80 132 1.81 109 1.81
35 0.333 0.750 0.482- 90 1.76 131 1.76 127 1.79 86 1.79 129 1.81 92 1.81
36 0.500 0.500 0.521- 109 1.78 132 1.78 105 1.79 128 1.79 110 1.81 131 1.81
37 0.333 0.750 0.402- 86 1.74 127 1.74 133 1.80 96 1.80 123 1.85 82 1.85 39 2.56
38 0.500 0.500 0.603- 128 1.77 105 1.77 135 1.80 114 1.80 124 1.85 101 1.85 40 2.63
39 0.333 0.750 0.325- 137 1.66 100 1.67 82 1.67 123 1.67 37 2.56
40 0.499 0.499 0.681- 118 1.69 139 1.69 101 1.70 124 1.71 38 2.63
41 0.668 0.247 0.649- 104 1.77 141 1.78 118 1.81 159 1.87 155 1.90 114 1.93
42 0.833 1.000 0.353- 143 1.76 162 1.77 177 1.86 160 1.86 156 1.92 173 1.92
43 0.666 0.250 0.564- 114 1.76 155 1.77 145 1.80 108 1.80 110 1.80 151 1.81
44 0.833 1.000 0.439- 173 1.77 156 1.77 147 1.80 166 1.80 152 1.80 169 1.81
45 0.666 0.250 0.482- 151 1.76 110 1.76 106 1.79 147 1.79 112 1.81 149 1.81
46 0.833 1.000 0.521- 169 1.76 152 1.77 148 1.78 165 1.79 151 1.81 170 1.81
47 0.667 0.250 0.402- 147 1.74 106 1.74 116 1.80 153 1.80 102 1.85 143 1.85 49 2.56
48 0.833 0.999 0.600- 165 1.74 148 1.74 174 1.79 155 1.80 144 1.84 161 1.85 50 2.55
49 0.667 0.250 0.325- 120 1.66 157 1.66 143 1.67 102 1.67 47 2.56
50 0.835 0.997 0.677- 159 1.65 178 1.66 161 1.68 144 1.68 48 2.55
51 0.665 0.748 0.650- 124 1.75 161 1.78 138 1.84 179 1.84 134 1.94 175 1.95
52 0.833 0.500 0.353- 163 1.76 142 1.77 157 1.86 180 1.86 176 1.92 153 1.92
53 0.666 0.748 0.564- 134 1.76 175 1.76 128 1.80 165 1.81 171 1.82 130 1.82
54 0.833 0.500 0.439- 153 1.77 176 1.77 167 1.80 172 1.80 146 1.80 149 1.81
55 0.666 0.749 0.482- 130 1.76 171 1.76 126 1.79 167 1.79 132 1.80 169 1.81
56 0.833 0.500 0.520- 149 1.77 172 1.77 168 1.79 145 1.79 171 1.81 150 1.81
57 0.666 0.750 0.402- 167 1.74 126 1.74 136 1.80 173 1.80 122 1.85 163 1.85 59 2.56
58 0.833 0.499 0.600- 168 1.74 145 1.74 175 1.79 154 1.80 141 1.82 164 1.84 60 2.55
59 0.667 0.750 0.325- 140 1.66 177 1.67 163 1.67 122 1.67 57 2.56
60 0.833 0.499 0.677- 179 1.66 158 1.66 141 1.68 164 1.68 58 2.55
61 0.098 0.398 0.642- 20 1.68 1 1.77 18 1.84
62 0.265 0.352 0.360- 29 1.67 12 1.76 27 1.85
63 0.068 0.148 0.360- 9 1.67 2 1.77 7 1.85
64 0.234 0.104 0.642- 10 1.68 21 1.78 8 1.85
65 0.102 0.402 0.561- 18 1.74 16 1.79 3 1.81
66 0.268 0.347 0.441- 27 1.74 25 1.79 14 1.80
67 0.065 0.152 0.441- 7 1.74 5 1.79 4 1.80
68 0.232 0.098 0.561- 8 1.74 6 1.79 23 1.81
69 0.102 0.403 0.480- 16 1.77 14 1.80 5 1.81
70 0.269 0.347 0.522- 25 1.76 16 1.81 23 1.82
71 0.065 0.153 0.522- 5 1.76 6 1.81 3 1.81
72 0.232 0.097 0.480- 6 1.77 4 1.81 25 1.81
73 0.101 0.401 0.399- 14 1.77 7 1.80 12 1.92
74 0.268 0.350 0.604- 23 1.76 18 1.79 21 1.95
75 0.066 0.152 0.603- 3 1.76 8 1.79 1 1.94
76 0.232 0.098 0.399- 4 1.77 27 1.80 2 1.92
77 0.091 0.387 0.314- 9 1.66 12 1.86
78 0.257 0.363 0.688- 20 1.66 21 1.84
79 0.073 0.139 0.688- 10 1.66 1 1.83
80 0.242 0.112 0.314- 29 1.67 2 1.86
81 0.098 0.899 0.642- 10 1.68 11 1.77 8 1.84
82 0.265 0.852 0.360- 39 1.67 2 1.76 37 1.85
83 0.068 0.648 0.360- 19 1.67 12 1.77 17 1.85
84 0.233 0.603 0.642- 20 1.68 31 1.78 18 1.82
85 0.102 0.903 0.561- 8 1.74 6 1.78 13 1.81
86 0.268 0.847 0.441- 37 1.74 35 1.79 4 1.80
87 0.065 0.652 0.441- 17 1.74 15 1.79 14 1.81
88 0.231 0.598 0.561- 18 1.74 16 1.79 33 1.80
89 0.102 0.903 0.480- 6 1.77 4 1.80 15 1.81
90 0.269 0.847 0.522- 35 1.76 6 1.81 33 1.81
91 0.065 0.653 0.522- 15 1.76 16 1.81 13 1.81
92 0.231 0.597 0.480- 16 1.77 35 1.81 14 1.81
93 0.101 0.901 0.399- 4 1.77 17 1.80 2 1.92
94 0.267 0.849 0.603- 33 1.77 8 1.80 31 1.90
95 0.065 0.652 0.603- 13 1.76 18 1.80 11 1.93
96 0.232 0.598 0.399- 14 1.77 37 1.80 12 1.92
97 0.091 0.887 0.314- 19 1.66 2 1.86
98 0.256 0.866 0.688- 10 1.65 31 1.87
99 0.075 0.637 0.688- 20 1.66 11 1.84
100 0.242 0.612 0.314- 39 1.67 12 1.86
101 0.432 0.399 0.645- 40 1.70 21 1.75 38 1.85
102 0.599 0.352 0.360- 49 1.67 32 1.77 47 1.85
103 0.401 0.148 0.360- 29 1.67 22 1.77 27 1.85
104 0.569 0.099 0.642- 30 1.68 41 1.77 28 1.82
105 0.435 0.403 0.562- 38 1.77 36 1.79 23 1.80
106 0.601 0.347 0.441- 47 1.74 45 1.79 34 1.80
107 0.399 0.152 0.441- 27 1.74 25 1.79 24 1.80
108 0.565 0.097 0.561- 28 1.74 26 1.79 43 1.80
109 0.435 0.403 0.481- 36 1.78 25 1.80 34 1.81
110 0.601 0.347 0.522- 45 1.76 43 1.80 36 1.81
111 0.398 0.153 0.522- 25 1.76 26 1.81 23 1.82
112 0.565 0.097 0.480- 26 1.77 24 1.81 45 1.81
113 0.434 0.401 0.399- 34 1.78 27 1.80 32 1.92
114 0.601 0.348 0.604- 43 1.76 38 1.80 41 1.93
115 0.400 0.154 0.604- 23 1.76 28 1.80 21 1.94
116 0.566 0.098 0.399- 24 1.77 47 1.80 22 1.92
117 0.425 0.387 0.314- 29 1.66 32 1.86
118 0.595 0.358 0.686- 40 1.69 41 1.81
119 0.409 0.137 0.688- 30 1.66 21 1.84
120 0.575 0.112 0.314- 49 1.66 22 1.86
121 0.431 0.901 0.642- 30 1.68 31 1.77 28 1.82
122 0.598 0.852 0.360- 59 1.67 22 1.77 57 1.85
123 0.401 0.648 0.360- 39 1.67 32 1.77 37 1.85
124 0.567 0.600 0.645- 40 1.71 51 1.75 38 1.85
125 0.434 0.903 0.561- 28 1.74 26 1.79 33 1.80
126 0.601 0.847 0.441- 57 1.74 55 1.79 24 1.80
127 0.398 0.652 0.441- 37 1.74 35 1.79 34 1.80
128 0.565 0.596 0.562- 38 1.77 36 1.79 53 1.80
129 0.435 0.903 0.480- 26 1.77 24 1.81 35 1.81
130 0.601 0.846 0.522- 55 1.76 26 1.81 53 1.82
131 0.398 0.653 0.522- 35 1.76 33 1.80 36 1.81
132 0.565 0.597 0.481- 36 1.78 55 1.80 34 1.81
133 0.434 0.901 0.399- 24 1.77 37 1.80 22 1.92
134 0.600 0.846 0.604- 53 1.76 28 1.80 51 1.94
135 0.399 0.652 0.604- 33 1.76 38 1.80 31 1.93
136 0.566 0.598 0.399- 34 1.78 57 1.80 32 1.92
137 0.425 0.887 0.314- 39 1.66 22 1.86
138 0.591 0.862 0.688- 30 1.66 51 1.84
139 0.405 0.642 0.686- 40 1.69 31 1.81
140 0.575 0.612 0.314- 59 1.66 32 1.86
141 0.767 0.396 0.642- 60 1.68 41 1.78 58 1.82
142 0.932 0.352 0.360- 9 1.67 52 1.77 7 1.85
143 0.735 0.148 0.360- 49 1.67 42 1.76 47 1.85
144 0.902 0.100 0.642- 50 1.68 1 1.77 48 1.84
145 0.768 0.401 0.561- 58 1.74 56 1.79 43 1.80
146 0.935 0.347 0.441- 7 1.74 5 1.79 54 1.80
147 0.732 0.152 0.441- 47 1.74 45 1.79 44 1.80
148 0.898 0.097 0.561- 48 1.74 46 1.78 3 1.81
149 0.768 0.402 0.480- 56 1.77 45 1.81 54 1.81
150 0.935 0.347 0.522- 5 1.76 56 1.81 3 1.81
151 0.731 0.152 0.522- 45 1.76 46 1.81 43 1.81
152 0.898 0.097 0.480- 46 1.77 44 1.80 5 1.81
153 0.768 0.401 0.399- 54 1.77 47 1.80 52 1.92
154 0.935 0.348 0.603- 3 1.76 58 1.80 1 1.93
155 0.732 0.151 0.603- 43 1.77 48 1.80 41 1.90
156 0.899 0.098 0.399- 44 1.77 7 1.80 42 1.92
157 0.758 0.387 0.314- 49 1.66 52 1.86
158 0.925 0.362 0.688- 60 1.66 1 1.84
159 0.744 0.134 0.688- 50 1.65 41 1.87
160 0.908 0.112 0.314- 9 1.66 42 1.86
161 0.766 0.895 0.642- 50 1.68 51 1.78 48 1.85
162 0.932 0.852 0.360- 19 1.67 42 1.77 17 1.85
163 0.735 0.648 0.360- 59 1.67 52 1.76 57 1.85
164 0.901 0.602 0.642- 60 1.68 11 1.77 58 1.84
165 0.768 0.901 0.561- 48 1.74 46 1.79 53 1.81
166 0.935 0.847 0.441- 17 1.74 15 1.79 44 1.80
167 0.732 0.652 0.441- 57 1.74 55 1.79 54 1.80
168 0.898 0.597 0.561- 58 1.74 56 1.79 13 1.81
169 0.768 0.902 0.480- 46 1.76 44 1.81 55 1.81
170 0.935 0.847 0.522- 15 1.76 46 1.81 13 1.81
171 0.731 0.652 0.522- 55 1.76 56 1.81 53 1.82
172 0.898 0.597 0.480- 56 1.77 54 1.80 15 1.81
173 0.768 0.901 0.399- 44 1.77 57 1.80 42 1.92
174 0.934 0.848 0.603- 13 1.76 48 1.79 11 1.94
175 0.731 0.649 0.604- 53 1.76 58 1.79 51 1.95
176 0.899 0.598 0.399- 54 1.77 17 1.80 52 1.92
177 0.758 0.887 0.314- 59 1.67 42 1.86
178 0.927 0.861 0.688- 50 1.66 11 1.83
179 0.742 0.636 0.688- 60 1.66 51 1.84
180 0.908 0.612 0.314- 19 1.66 52 1.86
181 0.491 0.482 0.767-
LATTYP: Found a simple orthorhombic cell.
ALAT = 8.3614800000
B/A-ratio = 1.5000000000
C/A-ratio = 3.9933301282
Lattice vectors:
A1 = ( 0.0000000000, -8.3614800000, 0.0000000000)
A2 = ( -12.5422200000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -33.3901500000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 3501.6758
direct lattice vectors reciprocal lattice vectors
12.542220000 0.000000000 0.000000000 0.079730702 0.000000000 0.000000000
0.000000000 8.361480000 0.000000000 0.000000000 0.119596052 0.000000000
0.000000000 0.000000000 33.390150000 0.000000000 0.000000000 0.029948952
length of vectors
12.542220000 8.361480000 33.390150000 0.079730702 0.119596052 0.029948952
position of ions in fractional coordinates (direct lattice)
0.999242030 0.250397050 0.649523010
0.166671660 0.999684720 0.352888260
0.000102000 0.249483530 0.563574190
0.166681080 0.999746300 0.438637040
0.999879900 0.249675840 0.481739830
0.166876120 0.999872770 0.520504460
0.999916380 0.249737280 0.401814120
0.166446620 0.000850400 0.600399500
0.999945350 0.249698400 0.325158920
0.165145550 0.002272010 0.676874320
0.000526040 0.748974020 0.649516210
0.166654190 0.499641770 0.352890110
0.999671020 0.749941750 0.563577590
0.166676960 0.499677730 0.438633260
0.999855340 0.749748320 0.481737580
0.166671920 0.499850880 0.520492150
0.999934010 0.749749490 0.401813200
0.166493770 0.500096350 0.600421490
0.999942800 0.749705640 0.325155750
0.166623190 0.500314450 0.676885920
0.334041120 0.250770500 0.650296940
0.499927410 0.999695510 0.352934350
0.333708810 0.251187040 0.564055750
0.499902040 0.999706040 0.438730570
0.333508730 0.250032640 0.481971520
0.499868420 0.999676000 0.520624100
0.333328760 0.249792150 0.401930840
0.499878120 0.999765010 0.600597960
0.333353200 0.249760470 0.325225850
0.499896840 0.999719380 0.677020250
0.331747550 0.752348370 0.648963960
0.499931760 0.499703650 0.353059920
0.333633850 0.749362250 0.563633200
0.499896820 0.499716490 0.438963720
0.333333050 0.749773310 0.481833150
0.499856110 0.499640770 0.521332390
0.333292700 0.749689660 0.401880240
0.499943180 0.499821270 0.602627310
0.333347130 0.749675290 0.325209590
0.499370250 0.498889360 0.681498800
0.668041060 0.247303020 0.648978230
0.833214190 0.999742550 0.352895130
0.666143590 0.250064110 0.563640410
0.833133680 0.999670770 0.438640700
0.666427590 0.249613830 0.481836600
0.832871550 0.999516380 0.520511940
0.666517460 0.249708720 0.401885910
0.833240280 0.998530760 0.600420230
0.666527080 0.249699670 0.325217550
0.834502000 0.997048010 0.676870370
0.665380310 0.748044160 0.650325390
0.833225390 0.499774050 0.352900010
0.665964000 0.748206530 0.564097180
0.833125850 0.499739210 0.438634180
0.666239070 0.749341780 0.481984850
0.833072880 0.499586750 0.520491890
0.666487330 0.749607960 0.401935560
0.833291110 0.499295390 0.600425900
0.666525170 0.749633240 0.325232550
0.833198320 0.499099470 0.676875830
0.098276220 0.397736890 0.642074420
0.265213010 0.351642770 0.359924580
0.068100810 0.147833660 0.359880110
0.234042310 0.103985340 0.642141320
0.101695530 0.402338700 0.561319800
0.268251510 0.347282480 0.440799350
0.065066010 0.152326360 0.440696450
0.231991310 0.097845970 0.561428160
0.101791770 0.402646070 0.480312900
0.268614370 0.347406600 0.521882890
0.064907830 0.152623460 0.521679920
0.231642960 0.097070540 0.480378660
0.101025350 0.401427940 0.398594980
0.268133660 0.349883270 0.603669650
0.065705820 0.151578150 0.603203760
0.232297320 0.098088030 0.398640080
0.091400280 0.387148580 0.314132540
0.257478500 0.363444600 0.688078450
0.073164560 0.138601160 0.687636440
0.241898530 0.112305530 0.314155590
0.098108710 0.899092100 0.641788230
0.265196010 0.851609830 0.359894140
0.068082700 0.647821450 0.359879010
0.232569970 0.603298330 0.641542800
0.101645990 0.902529920 0.561278100
0.268203500 0.847228940 0.440740040
0.065019150 0.652291310 0.440693750
0.231466880 0.597921520 0.561295150
0.101791280 0.902685150 0.480311220
0.268556300 0.846985640 0.521771200
0.064639650 0.652635960 0.521692220
0.231497050 0.597087830 0.480343980
0.101015440 0.901468590 0.398592550
0.267392280 0.848700720 0.603372220
0.065048300 0.651508160 0.603239220
0.232269610 0.598050120 0.398635080
0.091389380 0.887152310 0.314133330
0.255871730 0.865583650 0.687946670
0.074855010 0.637162980 0.687753030
0.241897330 0.612228650 0.314158300
0.432170970 0.398550160 0.644912670
0.598538050 0.351570850 0.359993850
0.401338720 0.147777120 0.359956480
0.569027100 0.098884240 0.641695630
0.434936490 0.402931780 0.562300440
0.601358190 0.347067580 0.440823240
0.398508430 0.152428570 0.440816590
0.565306880 0.096573610 0.561472830
0.435042680 0.402786450 0.480690030
0.601432910 0.346733950 0.521885800
0.398475260 0.153233920 0.521945000
0.564847470 0.096667690 0.480423150
0.434279730 0.401482460 0.398759240
0.600971820 0.347784870 0.603562470
0.399521380 0.153678350 0.603699050
0.565573650 0.097922600 0.398667910
0.424855430 0.387137740 0.314251430
0.594865420 0.358242380 0.686358040
0.408796030 0.136884340 0.688009750
0.575029800 0.112342760 0.314206080
0.430768740 0.900751850 0.641647150
0.598498670 0.851582380 0.359959430
0.401304880 0.647782150 0.359986170
0.567178060 0.600348540 0.644972080
0.434476200 0.902866510 0.561467230
0.601298560 0.846990510 0.440820890
0.398440140 0.652345800 0.440822810
0.564774000 0.596445460 0.562303890
0.434927440 0.902724290 0.480420210
0.601278330 0.846172750 0.521958020
0.398338640 0.652676020 0.521882310
0.564713800 0.596590260 0.480696130
0.434241590 0.901442620 0.398663970
0.600133090 0.845661730 0.603737840
0.398776970 0.651650330 0.603556610
0.565531300 0.597904340 0.398759870
0.424833310 0.887033900 0.314194920
0.590943950 0.862412660 0.688056700
0.405409880 0.642053480 0.686378750
0.575010670 0.612241920 0.314257540
0.767370590 0.396055510 0.641518270
0.931805750 0.351593270 0.359880220
0.734653560 0.147758510 0.359907090
0.901615640 0.100316090 0.641805130
0.768301850 0.401497220 0.561299360
0.934776590 0.347160330 0.440696880
0.731593080 0.152170270 0.440745330
0.898105780 0.096838060 0.561288570
0.768272720 0.402310040 0.480346660
0.935109180 0.346807810 0.521695170
0.731220220 0.152413040 0.521777550
0.897977130 0.096713660 0.480315960
0.767574030 0.401330520 0.398638520
0.934748740 0.347898830 0.603238350
0.732372070 0.150758220 0.603377410
0.898835660 0.097956270 0.398595410
0.757967650 0.387151030 0.314176740
0.924920990 0.362296920 0.687787120
0.743894270 0.133880110 0.687971430
0.908493100 0.112278650 0.314141800
0.765592250 0.895332740 0.642156020
0.931794020 0.851586180 0.359880440
0.734633970 0.647732980 0.359932900
0.901486990 0.601660130 0.642070520
0.767720050 0.901485040 0.561450290
0.934742320 0.847128850 0.440698030
0.731532220 0.652113650 0.440806790
0.898036810 0.597122350 0.561329960
0.768135330 0.902313360 0.480388450
0.934838670 0.846791180 0.521682610
0.731095350 0.651962020 0.521900850
0.897967550 0.596795070 0.480316990
0.767549090 0.901296220 0.398644980
0.934048340 0.847820270 0.603208180
0.731473270 0.649360230 0.603712260
0.898815980 0.597989850 0.398595400
0.757967960 0.887093070 0.314169740
0.926532880 0.860760040 0.687633640
0.742340790 0.635940290 0.688115270
0.908482350 0.612281930 0.314146280
0.490704510 0.482112040 0.766510150
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
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
----------------------------------------------------------------------------------------
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
0.039865 0.000000 0.000000 1.000000
0.000000 0.059798 0.000000 1.000000
0.039865 0.059798 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 580
number of dos NEDOS = 301 number of ions NIONS = 181
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 451584
max r-space proj IRMAX = 1471 max aug-charges IRDMAX= 4511
dimension x,y,z NGX = 64 NGY = 42 NGZ = 168
dimension x,y,z NGXF= 128 NGYF= 84 NGZF= 336
support grid NGXF= 128 NGYF= 84 NGZF= 336
ions per type = 60 120 1
NGX,Y,Z is equivalent to a cutoff of 8.48, 8.35, 8.36 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.97, 16.70, 16.73 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. 20.45 13.64 54.45*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 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 -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= -0.359E-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 = 28.09 16.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 967.0000 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 = 0.43E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.35 130.56
Fermi-wavevector in a.u.,A,eV,Ry = 1.066085 2.014608 15.463517 1.136536
Thomas-Fermi vector in A = 2.201657
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 96
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 : 3501.68
direct lattice vectors reciprocal lattice vectors
12.542220000 0.000000000 0.000000000 0.079730702 0.000000000 0.000000000
0.000000000 8.361480000 0.000000000 0.000000000 0.119596052 0.000000000
0.000000000 0.000000000 33.390150000 0.000000000 0.000000000 0.029948952
length of vectors
12.542220000 8.361480000 33.390150000 0.079730702 0.119596052 0.029948952
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.03986535 0.00000000 0.00000000 0.250
0.00000000 0.05979803 0.00000000 0.250
0.03986535 0.05979803 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)
0.99924203 0.25039705 0.64952301
0.16667166 0.99968472 0.35288826
0.00010200 0.24948353 0.56357419
0.16668108 0.99974630 0.43863704
0.99987990 0.24967584 0.48173983
0.16687612 0.99987277 0.52050446
0.99991638 0.24973728 0.40181412
0.16644662 0.00085040 0.60039950
0.99994535 0.24969840 0.32515892
0.16514555 0.00227201 0.67687432
0.00052604 0.74897402 0.64951621
0.16665419 0.49964177 0.35289011
0.99967102 0.74994175 0.56357759
0.16667696 0.49967773 0.43863326
0.99985534 0.74974832 0.48173758
0.16667192 0.49985088 0.52049215
0.99993401 0.74974949 0.40181320
0.16649377 0.50009635 0.60042149
0.99994280 0.74970564 0.32515575
0.16662319 0.50031445 0.67688592
0.33404112 0.25077050 0.65029694
0.49992741 0.99969551 0.35293435
0.33370881 0.25118704 0.56405575
0.49990204 0.99970604 0.43873057
0.33350873 0.25003264 0.48197152
0.49986842 0.99967600 0.52062410
0.33332876 0.24979215 0.40193084
0.49987812 0.99976501 0.60059796
0.33335320 0.24976047 0.32522585
0.49989684 0.99971938 0.67702025
0.33174755 0.75234837 0.64896396
0.49993176 0.49970365 0.35305992
0.33363385 0.74936225 0.56363320
0.49989682 0.49971649 0.43896372
0.33333305 0.74977331 0.48183315
0.49985611 0.49964077 0.52133239
0.33329270 0.74968966 0.40188024
0.49994318 0.49982127 0.60262731
0.33334713 0.74967529 0.32520959
0.49937025 0.49888936 0.68149880
0.66804106 0.24730302 0.64897823
0.83321419 0.99974255 0.35289513
0.66614359 0.25006411 0.56364041
0.83313368 0.99967077 0.43864070
0.66642759 0.24961383 0.48183660
0.83287155 0.99951638 0.52051194
0.66651746 0.24970872 0.40188591
0.83324028 0.99853076 0.60042023
0.66652708 0.24969967 0.32521755
0.83450200 0.99704801 0.67687037
0.66538031 0.74804416 0.65032539
0.83322539 0.49977405 0.35290001
0.66596400 0.74820653 0.56409718
0.83312585 0.49973921 0.43863418
0.66623907 0.74934178 0.48198485
0.83307288 0.49958675 0.52049189
0.66648733 0.74960796 0.40193556
0.83329111 0.49929539 0.60042590
0.66652517 0.74963324 0.32523255
0.83319832 0.49909947 0.67687583
0.09827622 0.39773689 0.64207442
0.26521301 0.35164277 0.35992458
0.06810081 0.14783366 0.35988011
0.23404231 0.10398534 0.64214132
0.10169553 0.40233870 0.56131980
0.26825151 0.34728248 0.44079935
0.06506601 0.15232636 0.44069645
0.23199131 0.09784597 0.56142816
0.10179177 0.40264607 0.48031290
0.26861437 0.34740660 0.52188289
0.06490783 0.15262346 0.52167992
0.23164296 0.09707054 0.48037866
0.10102535 0.40142794 0.39859498
0.26813366 0.34988327 0.60366965
0.06570582 0.15157815 0.60320376
0.23229732 0.09808803 0.39864008
0.09140028 0.38714858 0.31413254
0.25747850 0.36344460 0.68807845
0.07316456 0.13860116 0.68763644
0.24189853 0.11230553 0.31415559
0.09810871 0.89909210 0.64178823
0.26519601 0.85160983 0.35989414
0.06808270 0.64782145 0.35987901
0.23256997 0.60329833 0.64154280
0.10164599 0.90252992 0.56127810
0.26820350 0.84722894 0.44074004
0.06501915 0.65229131 0.44069375
0.23146688 0.59792152 0.56129515
0.10179128 0.90268515 0.48031122
0.26855630 0.84698564 0.52177120
0.06463965 0.65263596 0.52169222
0.23149705 0.59708783 0.48034398
0.10101544 0.90146859 0.39859255
0.26739228 0.84870072 0.60337222
0.06504830 0.65150816 0.60323922
0.23226961 0.59805012 0.39863508
0.09138938 0.88715231 0.31413333
0.25587173 0.86558365 0.68794667
0.07485501 0.63716298 0.68775303
0.24189733 0.61222865 0.31415830
0.43217097 0.39855016 0.64491267
0.59853805 0.35157085 0.35999385
0.40133872 0.14777712 0.35995648
0.56902710 0.09888424 0.64169563
0.43493649 0.40293178 0.56230044
0.60135819 0.34706758 0.44082324
0.39850843 0.15242857 0.44081659
0.56530688 0.09657361 0.56147283
0.43504268 0.40278645 0.48069003
0.60143291 0.34673395 0.52188580
0.39847526 0.15323392 0.52194500
0.56484747 0.09666769 0.48042315
0.43427973 0.40148246 0.39875924
0.60097182 0.34778487 0.60356247
0.39952138 0.15367835 0.60369905
0.56557365 0.09792260 0.39866791
0.42485543 0.38713774 0.31425143
0.59486542 0.35824238 0.68635804
0.40879603 0.13688434 0.68800975
0.57502980 0.11234276 0.31420608
0.43076874 0.90075185 0.64164715
0.59849867 0.85158238 0.35995943
0.40130488 0.64778215 0.35998617
0.56717806 0.60034854 0.64497208
0.43447620 0.90286651 0.56146723
0.60129856 0.84699051 0.44082089
0.39844014 0.65234580 0.44082281
0.56477400 0.59644546 0.56230389
0.43492744 0.90272429 0.48042021
0.60127833 0.84617275 0.52195802
0.39833864 0.65267602 0.52188231
0.56471380 0.59659026 0.48069613
0.43424159 0.90144262 0.39866397
0.60013309 0.84566173 0.60373784
0.39877697 0.65165033 0.60355661
0.56553130 0.59790434 0.39875987
0.42483331 0.88703390 0.31419492
0.59094395 0.86241266 0.68805670
0.40540988 0.64205348 0.68637875
0.57501067 0.61224192 0.31425754
0.76737059 0.39605551 0.64151827
0.93180575 0.35159327 0.35988022
0.73465356 0.14775851 0.35990709
0.90161564 0.10031609 0.64180513
0.76830185 0.40149722 0.56129936
0.93477659 0.34716033 0.44069688
0.73159308 0.15217027 0.44074533
0.89810578 0.09683806 0.56128857
0.76827272 0.40231004 0.48034666
0.93510918 0.34680781 0.52169517
0.73122022 0.15241304 0.52177755
0.89797713 0.09671366 0.48031596
0.76757403 0.40133052 0.39863852
0.93474874 0.34789883 0.60323835
0.73237207 0.15075822 0.60337741
0.89883566 0.09795627 0.39859541
0.75796765 0.38715103 0.31417674
0.92492099 0.36229692 0.68778712
0.74389427 0.13388011 0.68797143
0.90849310 0.11227865 0.31414180
0.76559225 0.89533274 0.64215602
0.93179402 0.85158618 0.35988044
0.73463397 0.64773298 0.35993290
0.90148699 0.60166013 0.64207052
0.76772005 0.90148504 0.56145029
0.93474232 0.84712885 0.44069803
0.73153222 0.65211365 0.44080679
0.89803681 0.59712235 0.56132996
0.76813533 0.90231336 0.48038845
0.93483867 0.84679118 0.52168261
0.73109535 0.65196202 0.52190085
0.89796755 0.59679507 0.48031699
0.76754909 0.90129622 0.39864498
0.93404834 0.84782027 0.60320818
0.73147327 0.64936023 0.60371226
0.89881598 0.59798985 0.39859540
0.75796796 0.88709307 0.31416974
0.92653288 0.86076004 0.68763364
0.74234079 0.63594029 0.68811527
0.90848235 0.61228193 0.31414628
0.49070451 0.48211204 0.76651015
position of ions in cartesian coordinates (Angst):
12.53271337 2.09368993 21.68767073
2.09043263 8.35884379 11.78299193
0.00127931 2.08605155 18.81782674
2.09055078 8.35935869 14.64615656
12.54071368 2.08765954 16.08536518
2.09299701 8.36041617 17.37972200
12.54117122 2.08817327 13.41663374
2.08761013 0.00711060 20.04742936
12.54153457 2.08784818 10.85710511
2.07129182 0.01899737 22.60093508
0.00659771 6.26253129 21.68744368
2.09021351 4.17774467 11.78305371
12.53809386 6.27062294 18.81794027
2.09049910 4.17804535 14.64603035
12.54040564 6.26900558 16.08529006
2.09043589 4.17949314 17.37931096
12.54139234 6.26901537 13.41660302
2.08820149 4.18154563 20.04816361
12.54150259 6.26864871 10.85699927
2.08982471 4.18336927 22.60132240
4.18961722 2.09681252 21.71351237
6.27019956 8.35893401 11.78453089
4.18544931 2.10029541 18.83390610
6.26988136 8.35902206 14.64927954
4.18293986 2.09064292 16.09310135
6.26945969 8.35877088 17.38371679
4.18068264 2.08863207 13.42053104
6.26958135 8.35951514 20.05405597
4.18098917 2.08836717 10.85933992
6.26981614 8.35913360 22.60580770
4.16085076 6.29074585 21.66900397
6.27025412 4.17826208 11.78872369
4.18450915 6.26577747 18.81979709
6.26981589 4.17836944 14.65706446
4.18073645 6.26921454 16.08848115
6.26930530 4.17773631 17.40736670
4.18023037 6.26851510 13.41884150
6.27039735 4.17924555 20.12181627
4.18091304 6.26839494 10.85879699
6.26321154 4.17145341 22.75534716
8.37871794 2.06781926 21.66948045
10.45035568 8.35932734 11.78322132
8.35491946 2.09090605 18.82003784
10.44934590 8.35872715 14.64627877
8.35848145 2.08714105 16.08859635
10.44605821 8.35743622 17.37997175
8.35960862 2.08793447 13.41903082
10.45068290 8.34919498 20.04812154
8.35972927 2.08785880 10.85906278
10.46650767 8.33679699 22.60080318
8.34534623 6.25475628 21.71446232
10.45049615 4.17885072 11.78338427
8.35266700 6.25611394 18.83528945
10.44924770 4.17855941 14.64606107
8.35611699 6.26560631 16.09354644
10.44858334 4.17728462 17.37930228
8.35923072 6.26783197 13.42068864
10.45132043 4.17484842 20.04831086
8.35970532 6.26804334 10.85956363
10.45015663 4.17321024 22.60098550
1.23260197 3.32566905 21.43896119
3.32635992 2.94025399 12.01793571
0.85413534 1.23610819 12.01645085
2.93541014 0.86947134 21.44119500
1.27548771 3.36414699 18.74255232
3.36446945 2.90379551 14.71835642
0.81607221 1.27367381 14.71492057
2.90968605 0.81813712 18.74617048
1.27669477 3.36671706 16.03771978
3.36902052 2.90483334 17.42574798
0.81408828 1.27615801 17.41897078
2.90531697 0.81165338 16.03991551
1.26708217 3.35653169 13.30914617
3.36299135 2.92554196 20.15662016
0.82409685 1.26741767 20.14106403
2.91352409 0.82016110 13.31065207
1.14636242 3.23713511 10.48893263
3.22935199 3.03893475 22.97504266
0.91764601 1.15891083 22.96028388
3.03394458 0.93904044 10.48970227
1.23050102 7.51774061 21.42940527
3.32614670 7.12071856 12.01691932
0.85390820 5.41674610 12.01641413
2.91694373 5.04446692 21.42121032
1.27486637 7.54648588 18.74115995
3.36386730 7.08408784 14.71637605
0.81548448 5.45412074 14.71483042
2.90310853 4.99950883 18.74172925
1.27668863 7.54778383 16.03766368
3.36829220 7.08205349 17.42201863
0.81072471 5.45700253 17.41938148
2.90348693 4.99253795 16.03875754
1.26695787 7.53761159 13.30906503
3.35369280 7.09639410 20.14668893
0.81585009 5.44757245 20.14224804
2.91317655 5.00058412 13.31048512
1.14622571 7.41790630 10.48895901
3.20919953 7.23756038 22.97064250
0.93884800 5.32762551 22.96417683
3.03392953 5.11913761 10.48979276
5.42038338 3.33246919 21.53373079
7.50699590 2.93965263 12.02024865
5.03367852 1.23563543 12.01900086
7.13686307 0.82681860 21.42631334
5.45506914 3.36910602 18.77529604
7.54236672 2.90199863 14.71915411
4.99818040 1.27452844 14.71893206
7.09020326 0.80749831 18.74766201
5.45640100 3.36789085 16.05031221
7.54330387 2.89920899 17.42584514
4.99776438 1.28126236 17.42782184
7.08444124 0.80828496 16.04140104
5.44683192 3.35698756 13.31463084
7.53752078 2.90799623 20.15304141
5.01088504 1.28497845 20.15760183
7.09354914 0.81877786 13.31158132
5.32863027 3.23704447 10.49290239
7.46093297 2.99543650 22.91759791
5.12720974 1.14455567 22.97274875
7.21215026 0.93935174 10.49138814
5.40279631 7.53161858 21.42469459
7.50650199 7.12048904 12.01909936
5.03325409 5.41641749 12.01999221
7.11367201 5.01980231 21.53571450
5.44929609 7.54930027 18.74747503
7.54161883 7.08209421 14.71907564
4.99732389 5.45457636 14.71913975
7.08351976 4.98716678 18.77541123
5.45495564 7.54811110 16.04130287
7.54136510 7.07525653 17.42825658
4.99605086 5.45733749 17.42572861
7.08276472 4.98837753 16.05051589
5.44635355 7.53739444 13.31144976
7.52700124 7.07098364 20.15889704
5.00154849 5.44876120 20.15284574
7.09301798 4.99936518 13.31465187
5.32835284 7.41691621 10.49101551
7.41174903 7.21104621 22.97431642
5.08473991 5.36851733 22.91828942
7.21191033 5.11924857 10.49310640
9.62453076 3.31161023 21.42039126
11.68691271 2.93984010 12.01645453
9.21418657 1.23547983 12.01735172
11.30826171 0.83879098 21.42996956
9.63621083 3.35711098 18.74186983
11.72417364 2.90277416 14.71493493
9.17580136 1.27236867 14.71655268
11.26424028 0.80970950 18.74150955
9.63584547 3.36390735 16.03884703
11.72834506 2.89982657 17.41947998
9.17112487 1.27439859 17.42223066
11.26262672 0.80866933 16.03782195
9.62708235 3.35571712 13.31059998
11.72382434 2.90894911 20.14221899
9.18557162 1.26056184 20.14686223
11.27339459 0.81905939 13.30916053
9.50659702 3.23715559 10.49040848
11.60056254 3.02933845 22.96531510
9.33008559 1.11943586 22.97146924
11.39452033 0.93881569 10.48924182
9.60222643 7.48630680 21.44168583
11.68676559 7.12052081 12.01646187
9.21394087 5.41600636 12.01821352
11.30664816 5.03076914 21.43883097
9.62891377 7.53774913 18.74690940
11.72374382 7.08325094 14.71497333
9.17503804 5.45263524 14.71860484
11.26337524 4.99282659 18.74289156
9.63412230 7.54467511 16.04024240
11.72495226 7.08042752 17.41906060
9.16955872 5.45136739 17.42634767
11.26250656 4.99009004 16.03785634
9.62676955 7.53617032 13.31081568
11.71503977 7.08903223 20.14121161
9.17429868 5.42961258 20.15804292
11.27314776 5.00008017 13.30916020
9.50660091 7.41741096 10.49017474
11.62077922 7.19722786 22.96019038
9.31060150 5.31740202 22.97627208
11.39438550 5.11958311 10.48939141
6.15452392 4.03117018 25.59388889
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63699
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 63596
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 63560
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 63580
maximum and minimum number of plane-waves per node : 63699 63560
maximum number of plane-waves: 63699
maximum index in each direction:
IXMAX= 20 IYMAX= 13 IZMAX= 54
IXMIN= -20 IYMIN= -14 IZMIN= -54
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 56 to avoid them
WARNING: aliasing errors must be expected set NGZ to 224 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 1456916. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 20277. kBytes
fftplans : 62710. kBytes
grid : 134227. kBytes
one-center: 556. kBytes
wavefun : 1209146. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 27 NGZ =109
(NGX =128 NGY = 84 NGZ =336)
gives a total of 120663 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 967.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1394
Maximum index for augmentation-charges 2107 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 3x 5x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0817: real time 0.0817
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.9272: real time 0.9268
SETDIJ: cpu time 0.0835: real time 0.0834
EDDAV: cpu time 98.0196: real time 98.0083
DOS: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 99.0359: real time 99.0242
eigenvalue-minimisations : 4952
total energy-change (2. order) : 0.8180311E+04 (-0.4208351E+05)
number of electron 967.0000000 magnetization
augmentation part 967.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -778449.14836339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15331146
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.03669994
eigenvalues EBANDS = -1839.87212342
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8180.31120964 eV
energy without entropy = 8180.34790959 energy(sigma->0) = 8180.32344296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 115.5531: real time 115.5429
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 115.5567: real time 115.5464
eigenvalue-minimisations : 6032
total energy-change (2. order) :-0.8656430E+04 (-0.8400882E+04)
number of electron 967.0000000 magnetization
augmentation part 967.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -778449.14836339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15331146
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.00815004
eigenvalues EBANDS = -10496.33076923
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.11888626 eV
energy without entropy = -476.11073622 energy(sigma->0) = -476.11616958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 104.5310: real time 104.5503
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 104.5348: real time 104.5541
eigenvalue-minimisations : 5336
total energy-change (2. order) :-0.1008783E+04 (-0.1002288E+04)
number of electron 967.0000000 magnetization
augmentation part 967.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -778449.14836339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15331146
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.04615839
eigenvalues EBANDS = -11505.07588086
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484.90200624 eV
energy without entropy = -1484.85584785 energy(sigma->0) = -1484.88662011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 105.2262: real time 105.2364
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 105.2298: real time 105.2400
eigenvalue-minimisations : 5360
total energy-change (2. order) :-0.2523653E+02 (-0.2513327E+02)
number of electron 967.0000000 magnetization
augmentation part 967.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -778449.14836339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15331146
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.04882883
eigenvalues EBANDS = -11530.30974275
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1510.13853857 eV
energy without entropy = -1510.08970974 energy(sigma->0) = -1510.12226229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 105.4691: real time 105.4683
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5086: real time 1.5108
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 107.0121: real time 107.0135
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.7843711E+00 (-0.7825536E+00)
number of electron 966.9999431 magnetization
augmentation part 87.0661388 magnetization
Broyden mixing:
rms(total) = 0.93973E+01 rms(broyden)= 0.93906E+01
rms(prec ) = 0.95805E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -778449.14836339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15331146
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.04909882
eigenvalues EBANDS = -11531.09384383
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1510.92290964 eV
energy without entropy = -1510.87381082 energy(sigma->0) = -1510.90654337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.8173: real time 0.8171
SETDIJ: cpu time 0.0836: real time 0.0836
EDDAV: cpu time 100.9291: real time 100.9279
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.6415: real time 1.6503
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 103.5064: real time 103.5136
eigenvalue-minimisations : 5088
total energy-change (2. order) : 0.1482497E+03 (-0.6460640E+02)
number of electron 966.9999527 magnetization
augmentation part 72.1794845 magnetization
Broyden mixing:
rms(total) = 0.43024E+01 rms(broyden)= 0.42989E+01
rms(prec ) = 0.43274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780377.15185574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3040.43835745
PAW double counting = 73670.78011083 -72867.54309681
entropy T*S EENTRO = 0.07230322
eigenvalues EBANDS = -9540.82927677
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1362.67322304 eV
energy without entropy = -1362.74552626 energy(sigma->0) = -1362.69732412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.8533: real time 0.8531
SETDIJ: cpu time 0.0824: real time 0.0823
EDDAV: cpu time 105.2942: real time 105.2918
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.3759: real time 1.3776
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 107.6392: real time 107.6382
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.1863465E+01 (-0.2719773E+01)
number of electron 966.9999548 magnetization
augmentation part 70.9235400 magnetization
Broyden mixing:
rms(total) = 0.20121E+01 rms(broyden)= 0.20114E+01
rms(prec ) = 0.20452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
0.9740 1.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780590.97689434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.34421981
PAW double counting = 99032.53509001 -98229.01313755
entropy T*S EENTRO = -0.07817005
eigenvalues EBANDS = -9340.18110036
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1360.80975770 eV
energy without entropy = -1360.73158765 energy(sigma->0) = -1360.78370102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7525: real time 0.7523
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 105.4237: real time 105.4210
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.3977: real time 1.3996
MIXING: cpu time 0.0291: real time 0.0291
--------------------------------------------
LOOP: cpu time 107.6891: real time 107.6881
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.1890196E+01 (-0.4838417E+01)
number of electron 966.9999516 magnetization
augmentation part 71.0486133 magnetization
Broyden mixing:
rms(total) = 0.13216E+01 rms(broyden)= 0.13206E+01
rms(prec ) = 0.13581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
1.5194 1.2115 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780862.87380789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3058.73139277
PAW double counting = 110888.23201397 -110083.67457051
entropy T*S EENTRO = 0.01851336
eigenvalues EBANDS = -9074.69372980
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1362.69995334 eV
energy without entropy = -1362.71846671 energy(sigma->0) = -1362.70612446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7447: real time 0.7445
SETDIJ: cpu time 0.0836: real time 0.0836
EDDAV: cpu time 107.0327: real time 107.0281
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.4525: real time 1.4544
MIXING: cpu time 0.0310: real time 0.0310
--------------------------------------------
LOOP: cpu time 109.3485: real time 109.3456
eigenvalue-minimisations : 5456
total energy-change (2. order) : 0.2790924E+01 (-0.4056039E+00)
number of electron 966.9999519 magnetization
augmentation part 71.0202706 magnetization
Broyden mixing:
rms(total) = 0.68064E+00 rms(broyden)= 0.68060E+00
rms(prec ) = 0.70865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
2.2561 1.3798 1.0251 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780871.79646810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3061.40161462
PAW double counting = 115804.20405635 -115000.16874634
entropy T*S EENTRO = 0.04513964
eigenvalues EBANDS = -9065.15486025
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.90902932 eV
energy without entropy = -1359.95416896 energy(sigma->0) = -1359.92407587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7908: real time 0.7905
SETDIJ: cpu time 0.0877: real time 0.0877
EDDAV: cpu time 103.1715: real time 103.1682
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.4199: real time 1.4222
MIXING: cpu time 0.0327: real time 0.0327
--------------------------------------------
LOOP: cpu time 105.5065: real time 105.5052
eigenvalue-minimisations : 5232
total energy-change (2. order) :-0.2415882E+01 (-0.8146600E+00)
number of electron 966.9999566 magnetization
augmentation part 70.5748212 magnetization
Broyden mixing:
rms(total) = 0.15697E+01 rms(broyden)= 0.15688E+01
rms(prec ) = 0.16533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.3532 1.4134 1.0338 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780805.15631476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.72437620
PAW double counting = 119211.19907819 -118407.86265479
entropy T*S EENTRO = -0.06500652
eigenvalues EBANDS = -9136.72462413
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1362.32491104 eV
energy without entropy = -1362.25990453 energy(sigma->0) = -1362.30324221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7641: real time 0.7639
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 103.4786: real time 103.4750
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2683: real time 1.2703
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 105.6323: real time 105.6304
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.2826967E+01 (-0.1022493E+01)
number of electron 966.9999536 magnetization
augmentation part 70.9872176 magnetization
Broyden mixing:
rms(total) = 0.50892E+00 rms(broyden)= 0.50673E+00
rms(prec ) = 0.53278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.4172 1.4182 1.0673 0.5537 0.4615 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780893.79930847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.48852171
PAW double counting = 119382.10648405 -118578.49840542
entropy T*S EENTRO = -0.02643505
eigenvalues EBANDS = -9045.32903534
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.49794375 eV
energy without entropy = -1359.47150870 energy(sigma->0) = -1359.48913207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7644: real time 0.7643
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 104.1446: real time 104.1411
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2735: real time 1.2754
MIXING: cpu time 0.0361: real time 0.0361
--------------------------------------------
LOOP: cpu time 106.3057: real time 106.3039
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.3268921E-01 (-0.1144568E+00)
number of electron 966.9999525 magnetization
augmentation part 71.0208754 magnetization
Broyden mixing:
rms(total) = 0.36563E+00 rms(broyden)= 0.36148E+00
rms(prec ) = 0.39346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.4266 1.5156 1.0597 0.6200 0.6200 0.3642 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780935.46233266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.92577549
PAW double counting = 119335.16513945 -118531.64563545
entropy T*S EENTRO = 0.10136201
eigenvalues EBANDS = -9004.10979814
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.46525454 eV
energy without entropy = -1359.56661655 energy(sigma->0) = -1359.49904188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7608: real time 0.7606
SETDIJ: cpu time 0.0877: real time 0.0877
EDDAV: cpu time 103.2613: real time 103.2631
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.2673: real time 1.2693
MIXING: cpu time 0.0375: real time 0.0375
--------------------------------------------
LOOP: cpu time 105.4193: real time 105.4230
eigenvalue-minimisations : 5176
total energy-change (2. order) : 0.3297486E-01 (-0.2021988E-01)
number of electron 966.9999529 magnetization
augmentation part 70.9778186 magnetization
Broyden mixing:
rms(total) = 0.15284E+00 rms(broyden)= 0.15025E+00
rms(prec ) = 0.15443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
2.5038 1.6537 1.0518 0.8966 0.8966 0.4164 0.4164 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780926.31364276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.05991890
PAW double counting = 119054.23382446 -118250.71593519
entropy T*S EENTRO = 0.02488419
eigenvalues EBANDS = -9013.28156406
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.43227968 eV
energy without entropy = -1359.45716388 energy(sigma->0) = -1359.44057441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7658: real time 0.7656
SETDIJ: cpu time 0.0824: real time 0.0824
EDDAV: cpu time 101.7528: real time 101.7460
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 1.2817: real time 1.2837
MIXING: cpu time 0.0390: real time 0.0390
--------------------------------------------
LOOP: cpu time 103.9261: real time 103.9210
eigenvalue-minimisations : 5112
total energy-change (2. order) : 0.1991759E-02 (-0.1131742E-01)
number of electron 966.9999528 magnetization
augmentation part 70.9733503 magnetization
Broyden mixing:
rms(total) = 0.13990E+00 rms(broyden)= 0.13957E+00
rms(prec ) = 0.14962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
2.5511 1.7627 1.0526 0.9174 0.9174 0.5409 0.5409 0.3803 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780940.89221530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.34350778
PAW double counting = 118708.77828617 -117905.24350652
entropy T*S EENTRO = 0.04939294
eigenvalues EBANDS = -8999.02598776
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.43028793 eV
energy without entropy = -1359.47968086 energy(sigma->0) = -1359.44675224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7710: real time 0.7708
SETDIJ: cpu time 0.0826: real time 0.0826
EDDAV: cpu time 107.2757: real time 107.2789
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.2604: real time 1.2623
MIXING: cpu time 0.0414: real time 0.0414
--------------------------------------------
LOOP: cpu time 109.4349: real time 109.4397
eigenvalue-minimisations : 5432
total energy-change (2. order) :-0.5777590E-01 (-0.5310342E-01)
number of electron 966.9999535 magnetization
augmentation part 70.9317311 magnetization
Broyden mixing:
rms(total) = 0.43589E+00 rms(broyden)= 0.43375E+00
rms(prec ) = 0.46171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
2.5555 1.8277 1.0217 1.0217 1.0385 0.6253 0.6253 0.3883 0.3883 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780940.57842613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.45729963
PAW double counting = 118539.29674164 -117735.77028573
entropy T*S EENTRO = -0.03158013
eigenvalues EBANDS = -8999.42204787
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.48806382 eV
energy without entropy = -1359.45648369 energy(sigma->0) = -1359.47753711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7647: real time 0.7645
SETDIJ: cpu time 0.0825: real time 0.0825
EDDAV: cpu time 118.8911: real time 118.8913
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2823: real time 1.2843
MIXING: cpu time 0.0441: real time 0.0441
--------------------------------------------
LOOP: cpu time 121.0687: real time 121.0706
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.4828536E-01 (-0.4639322E-03)
number of electron 966.9999535 magnetization
augmentation part 70.9312400 magnetization
Broyden mixing:
rms(total) = 0.39704E+00 rms(broyden)= 0.39697E+00
rms(prec ) = 0.42275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
2.5654 1.8357 1.0798 1.0798 1.0393 0.6154 0.6154 0.3931 0.3931 0.3238
0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780952.38674507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.54296014
PAW double counting = 118416.95777454 -117613.43262552
entropy T*S EENTRO = -0.02564973
eigenvalues EBANDS = -8987.65572759
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.43977846 eV
energy without entropy = -1359.41412874 energy(sigma->0) = -1359.43122855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7638: real time 0.7636
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 105.2701: real time 105.2682
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2876: real time 1.2896
MIXING: cpu time 0.0457: real time 0.0457
--------------------------------------------
LOOP: cpu time 107.4538: real time 107.4537
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.4976730E-02 (-0.2129484E-03)
number of electron 966.9999535 magnetization
augmentation part 70.9254905 magnetization
Broyden mixing:
rms(total) = 0.39577E+00 rms(broyden)= 0.39576E+00
rms(prec ) = 0.42163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
2.5609 1.9041 1.4378 1.4378 0.9989 0.6823 0.6823 0.4445 0.4445 0.4931
0.4931 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780958.40831791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.58437964
PAW double counting = 118380.58802889 -117577.06587607
entropy T*S EENTRO = -0.02659284
eigenvalues EBANDS = -8981.66665821
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.43480173 eV
energy without entropy = -1359.40820890 energy(sigma->0) = -1359.42593746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7636: real time 0.7634
SETDIJ: cpu time 0.0828: real time 0.0828
EDDAV: cpu time 143.2756: real time 143.2662
DOS: cpu time 0.0034: real time 0.0035
CHARGE: cpu time 1.2858: real time 1.2878
MIXING: cpu time 0.0485: real time 0.0485
--------------------------------------------
LOOP: cpu time 145.4602: real time 145.4525
eigenvalue-minimisations : 7800
total energy-change (2. order) : 0.3502452E-01 (-0.9212226E-02)
number of electron 966.9999530 magnetization
augmentation part 70.9467447 magnetization
Broyden mixing:
rms(total) = 0.61056E-01 rms(broyden)= 0.52868E-01
rms(prec ) = 0.57742E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
2.6051 1.9823 1.3973 1.3973 1.0651 0.8264 0.8264 0.6047 0.6047 0.4383
0.4383 0.3577 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -780992.98896680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.70632998
PAW double counting = 118226.37613010 -117422.84803677
entropy T*S EENTRO = 0.00893904
eigenvalues EBANDS = -8947.21440753
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.39977722 eV
energy without entropy = -1359.40871625 energy(sigma->0) = -1359.40275690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7619: real time 0.7617
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 101.5041: real time 101.5017
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2750: real time 1.2770
MIXING: cpu time 0.0506: real time 0.0506
--------------------------------------------
LOOP: cpu time 103.6786: real time 103.6780
eigenvalue-minimisations : 5064
total energy-change (2. order) :-0.2629589E-01 (-0.1222745E-02)
number of electron 966.9999529 magnetization
augmentation part 70.9351347 magnetization
Broyden mixing:
rms(total) = 0.30445E-01 rms(broyden)= 0.28582E-01
rms(prec ) = 0.31345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
2.6131 1.9887 1.4284 1.4284 1.0507 0.8440 0.8440 0.6218 0.6218 0.4401
0.4401 0.3456 0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -781005.57275543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.77168365
PAW double counting = 118205.16631164 -117401.65439504
entropy T*S EENTRO = 0.01663875
eigenvalues EBANDS = -8934.71379144
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.42607310 eV
energy without entropy = -1359.44271186 energy(sigma->0) = -1359.43161935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7656: real time 0.7654
SETDIJ: cpu time 0.0829: real time 0.0829
EDDAV: cpu time 106.8238: real time 106.8218
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.2676: real time 1.2712
MIXING: cpu time 0.0533: real time 0.0533
--------------------------------------------
LOOP: cpu time 108.9970: real time 108.9984
eigenvalue-minimisations : 5432
total energy-change (2. order) :-0.2871345E-02 (-0.1685809E-03)
number of electron 966.9999529 magnetization
augmentation part 70.9334595 magnetization
Broyden mixing:
rms(total) = 0.26035E-01 rms(broyden)= 0.26016E-01
rms(prec ) = 0.28003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
2.6161 2.0873 1.4996 1.4996 1.0335 0.8425 0.8425 0.6665 0.6665 0.5618
0.5618 0.4384 0.4384 0.3566 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -781008.22655465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.76688155
PAW double counting = 118208.77647500 -117405.26513750
entropy T*S EENTRO = 0.01639178
eigenvalues EBANDS = -8932.05723540
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.42894445 eV
energy without entropy = -1359.44533623 energy(sigma->0) = -1359.43440838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7688: real time 0.7686
SETDIJ: cpu time 0.0831: real time 0.0830
EDDAV: cpu time 117.4106: real time 117.4092
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2333: real time 1.2350
MIXING: cpu time 0.0555: real time 0.0555
--------------------------------------------
LOOP: cpu time 119.5552: real time 119.5553
eigenvalue-minimisations : 6096
total energy-change (2. order) :-0.2284522E-04 (-0.2325145E-03)
number of electron 966.9999529 magnetization
augmentation part 70.9394269 magnetization
Broyden mixing:
rms(total) = 0.34610E-01 rms(broyden)= 0.34511E-01
rms(prec ) = 0.37364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
2.6247 2.2331 1.5649 1.5649 0.8572 0.8572 1.0000 1.0000 0.8409 0.6023
0.6023 0.4412 0.4412 0.3658 0.3658 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -781010.52476495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.75006303
PAW double counting = 118198.28160560 -117394.76651164
entropy T*S EENTRO = 0.02447102
eigenvalues EBANDS = -8929.75406511
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.42896729 eV
energy without entropy = -1359.45343831 energy(sigma->0) = -1359.43712430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7847: real time 0.7845
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 102.0908: real time 102.0861
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2622: real time 1.2640
MIXING: cpu time 0.0581: real time 0.0581
--------------------------------------------
LOOP: cpu time 104.2826: real time 104.2795
eigenvalue-minimisations : 5104
total energy-change (2. order) :-0.1554861E-02 (-0.5405506E-03)
number of electron 966.9999529 magnetization
augmentation part 70.9336656 magnetization
Broyden mixing:
rms(total) = 0.44100E-01 rms(broyden)= 0.43859E-01
rms(prec ) = 0.47075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
2.7421 2.3283 1.7490 1.7490 1.2825 1.2825 0.7135 0.7135 0.8005 0.7366
0.6108 0.6108 0.4432 0.4432 0.4088 0.3313 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 725082.75546031
-Hartree energ DENC = -781014.21538513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.75658694
PAW double counting = 118167.89509312 -117364.37803488
entropy T*S EENTRO = 0.01320263
eigenvalues EBANDS = -8926.06221960
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.43052215 eV
energy without entropy = -1359.44372478 energy(sigma->0) = -1359.43492303
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----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7658: real time 0.7655
SETDIJ: cpu time 0.0828: real time 0.0828