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 1.000 0.250 0.649- 61 1.77 144 1.77 79 1.84 158 1.85 154 1.92 75 1.93
2 0.167 1.000 0.352- 82 1.77 63 1.77 97 1.86 80 1.86 93 1.92 76 1.92
3 0.000 0.250 0.563- 75 1.77 154 1.77 65 1.81 148 1.81 71 1.81 150 1.81
4 0.167 1.000 0.438- 76 1.77 93 1.77 86 1.80 67 1.80 89 1.81 72 1.81
5 1.000 0.250 0.481- 150 1.76 71 1.76 146 1.79 67 1.79 152 1.81 69 1.81
6 0.167 1.000 0.520- 72 1.76 89 1.77 85 1.79 68 1.79 90 1.81 71 1.81
7 1.000 0.250 0.401- 146 1.74 67 1.74 73 1.80 156 1.80 142 1.85 63 1.85 9 2.56
8 0.166 0.000 0.600- 68 1.74 85 1.74 75 1.79 94 1.80 81 1.84 64 1.85 10 2.56
9 1.000 0.250 0.325- 160 1.66 77 1.66 63 1.67 142 1.67 7 2.56
10 0.166 0.001 0.676- 98 1.66 79 1.66 64 1.68 81 1.68 8 2.56
11 0.000 0.750 0.649- 164 1.77 81 1.77 178 1.84 99 1.85 95 1.92 174 1.93
12 0.167 0.500 0.352- 62 1.77 83 1.77 77 1.86 100 1.86 73 1.92 96 1.92
13 1.000 0.750 0.563- 174 1.77 95 1.77 168 1.80 85 1.81 170 1.81 91 1.81
14 0.167 0.500 0.438- 96 1.77 73 1.77 66 1.80 87 1.80 69 1.81 92 1.81
15 1.000 0.750 0.481- 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 1.76 69 1.77 65 1.79 88 1.79 70 1.81 91 1.81
17 1.000 0.750 0.401- 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 1.80 95 1.80 84 1.84 61 1.85 20 2.56
19 1.000 0.750 0.325- 180 1.66 97 1.66 83 1.67 162 1.67 17 2.56
20 0.166 0.500 0.676- 99 1.66 78 1.66 61 1.68 84 1.68 18 2.56
21 0.333 0.250 0.649- 101 1.76 64 1.76 119 1.85 78 1.85 115 1.92 74 1.93
22 0.500 1.000 0.352- 103 1.77 122 1.77 120 1.85 137 1.86 116 1.92 133 1.92
23 0.333 0.251 0.563- 115 1.77 74 1.77 105 1.80 68 1.81 70 1.81 111 1.81
24 0.500 1.000 0.438- 133 1.77 116 1.77 126 1.80 107 1.80 129 1.81 112 1.81
25 0.333 0.250 0.481- 111 1.76 70 1.76 107 1.79 66 1.79 109 1.81 72 1.81
26 0.500 1.000 0.520- 129 1.77 112 1.77 125 1.79 108 1.79 130 1.81 111 1.81
27 0.333 0.250 0.401- 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 0.600- 108 1.74 125 1.74 134 1.80 115 1.80 121 1.84 104 1.84 30 2.56
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 0.676- 138 1.66 119 1.66 121 1.68 104 1.68 28 2.56
31 0.332 0.752 0.648- 121 1.77 84 1.77 98 1.86 139 1.87 94 1.90 135 1.92
32 0.500 0.500 0.352- 123 1.77 102 1.77 140 1.86 117 1.86 136 1.92 113 1.92
33 0.333 0.750 0.563- 94 1.77 135 1.77 88 1.80 125 1.80 131 1.81 90 1.81
34 0.500 0.500 0.438- 136 1.77 113 1.77 127 1.80 106 1.80 132 1.81 109 1.81
35 0.333 0.750 0.481- 90 1.76 131 1.77 127 1.79 86 1.79 129 1.81 92 1.81
36 0.500 0.500 0.520- 109 1.77 132 1.77 128 1.79 105 1.79 110 1.81 131 1.81
37 0.333 0.750 0.401- 86 1.74 127 1.74 96 1.80 133 1.80 123 1.85 82 1.85 39 2.56
38 0.500 0.500 0.601- 128 1.74 105 1.74 135 1.80 114 1.80 124 1.86 101 1.86 40 2.54
39 0.333 0.750 0.325- 137 1.66 100 1.66 82 1.67 123 1.67 37 2.56
40 0.500 0.500 0.677- 124 1.65 101 1.65 118 1.67 139 1.67 38 2.54
41 0.668 0.248 0.648- 104 1.77 141 1.77 159 1.86 118 1.87 155 1.90 114 1.92
42 0.833 1.000 0.352- 143 1.77 162 1.77 177 1.86 160 1.86 156 1.92 173 1.92
43 0.666 0.250 0.563- 155 1.77 114 1.77 145 1.80 108 1.80 110 1.81 151 1.81
44 0.833 1.000 0.438- 173 1.77 156 1.77 147 1.80 166 1.80 152 1.81 169 1.81
45 0.667 0.250 0.481- 151 1.76 110 1.77 106 1.79 147 1.79 112 1.81 149 1.81
46 0.833 1.000 0.520- 169 1.76 152 1.77 148 1.79 165 1.79 151 1.81 170 1.81
47 0.667 0.250 0.401- 147 1.74 106 1.74 153 1.80 116 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 2.56
49 0.667 0.250 0.325- 157 1.66 120 1.66 143 1.67 102 1.67 47 2.56
50 0.834 0.999 0.676- 159 1.66 178 1.66 161 1.68 144 1.68 48 2.56
51 0.666 0.749 0.649- 124 1.76 161 1.77 138 1.85 179 1.85 134 1.92 175 1.93
52 0.833 0.500 0.352- 163 1.77 142 1.77 157 1.86 180 1.86 176 1.92 153 1.92
53 0.666 0.749 0.563- 134 1.77 175 1.77 128 1.80 165 1.81 171 1.81 130 1.81
54 0.833 0.500 0.438- 153 1.77 176 1.77 167 1.80 146 1.80 172 1.81 149 1.81
55 0.666 0.750 0.481- 130 1.76 171 1.76 126 1.79 167 1.79 132 1.81 169 1.81
56 0.833 0.500 0.520- 149 1.76 172 1.77 168 1.79 145 1.79 171 1.81 150 1.81
57 0.667 0.750 0.401- 167 1.74 126 1.74 136 1.80 173 1.80 122 1.85 163 1.85 59 2.56
58 0.833 0.500 0.600- 168 1.74 145 1.74 154 1.80 175 1.80 141 1.84 164 1.85 60 2.56
59 0.667 0.750 0.325- 177 1.66 140 1.67 163 1.67 122 1.67 57 2.56
60 0.833 0.500 0.676- 158 1.66 179 1.66 164 1.68 141 1.68 58 2.56
61 0.099 0.398 0.642- 20 1.68 1 1.77 18 1.85
62 0.265 0.352 0.359- 29 1.67 12 1.77 27 1.85
63 0.068 0.148 0.359- 9 1.67 2 1.77 7 1.85
64 0.234 0.103 0.642- 10 1.68 21 1.76 8 1.85
65 0.102 0.402 0.561- 18 1.74 16 1.79 3 1.81
66 0.268 0.347 0.440- 27 1.74 25 1.79 14 1.80
67 0.065 0.152 0.440- 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 1.81 5 1.81
70 0.269 0.347 0.521- 25 1.76 16 1.81 23 1.81
71 0.065 0.153 0.521- 5 1.76 6 1.81 3 1.81
72 0.232 0.097 0.480- 6 1.76 4 1.81 25 1.81
73 0.101 0.402 0.398- 14 1.77 7 1.80 12 1.92
74 0.268 0.349 0.603- 23 1.77 18 1.80 21 1.93
75 0.066 0.152 0.603- 3 1.77 8 1.79 1 1.93
76 0.232 0.098 0.398- 4 1.77 27 1.80 2 1.92
77 0.091 0.387 0.314- 9 1.66 12 1.86
78 0.258 0.363 0.688- 20 1.66 21 1.85
79 0.074 0.138 0.687- 10 1.66 1 1.84
80 0.242 0.112 0.314- 29 1.67 2 1.86
81 0.098 0.898 0.642- 10 1.68 11 1.77 8 1.84
82 0.265 0.852 0.359- 39 1.67 2 1.77 37 1.85
83 0.068 0.648 0.359- 19 1.67 12 1.77 17 1.85
84 0.234 0.603 0.641- 20 1.68 31 1.77 18 1.84
85 0.102 0.902 0.561- 8 1.74 6 1.79 13 1.81
86 0.268 0.847 0.440- 37 1.74 35 1.79 4 1.80
87 0.065 0.652 0.440- 17 1.74 15 1.79 14 1.80
88 0.232 0.598 0.561- 18 1.74 16 1.79 33 1.80
89 0.102 0.903 0.480- 6 1.77 4 1.81 15 1.81
90 0.269 0.847 0.521- 35 1.76 6 1.81 33 1.81
91 0.065 0.653 0.521- 15 1.76 16 1.81 13 1.81
92 0.232 0.597 0.480- 16 1.76 35 1.81 14 1.81
93 0.101 0.902 0.398- 4 1.77 17 1.80 2 1.92
94 0.268 0.848 0.603- 33 1.77 8 1.80 31 1.90
95 0.065 0.652 0.603- 13 1.77 18 1.80 11 1.92
96 0.232 0.598 0.398- 14 1.77 37 1.80 12 1.92
97 0.091 0.887 0.314- 19 1.66 2 1.86
98 0.257 0.864 0.687- 10 1.66 31 1.86
99 0.075 0.637 0.687- 20 1.66 11 1.85
100 0.242 0.612 0.314- 39 1.66 12 1.86
101 0.432 0.398 0.643- 40 1.65 21 1.76 38 1.86
102 0.599 0.352 0.359- 49 1.67 32 1.77 47 1.85
103 0.401 0.148 0.359- 29 1.67 22 1.77 27 1.85
104 0.569 0.101 0.642- 30 1.68 41 1.77 28 1.84
105 0.435 0.403 0.561- 38 1.74 36 1.79 23 1.80
106 0.601 0.347 0.440- 47 1.74 45 1.79 34 1.80
107 0.398 0.152 0.440- 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 0.480- 36 1.77 25 1.81 34 1.81
110 0.602 0.347 0.521- 45 1.77 43 1.81 36 1.81
111 0.398 0.153 0.521- 25 1.76 26 1.81 23 1.81
112 0.565 0.097 0.480- 26 1.77 45 1.81 24 1.81
113 0.434 0.402 0.398- 34 1.77 27 1.80 32 1.92
114 0.601 0.348 0.603- 43 1.77 38 1.80 41 1.92
115 0.399 0.153 0.603- 23 1.77 28 1.80 21 1.92
116 0.566 0.098 0.398- 24 1.77 47 1.80 22 1.92
117 0.425 0.387 0.314- 29 1.66 32 1.86
118 0.592 0.362 0.687- 40 1.67 41 1.87
119 0.409 0.137 0.688- 30 1.66 21 1.85
120 0.575 0.112 0.314- 49 1.66 22 1.85
121 0.431 0.899 0.642- 30 1.68 31 1.77 28 1.84
122 0.599 0.852 0.359- 59 1.67 22 1.77 57 1.85
123 0.401 0.648 0.359- 39 1.67 32 1.77 37 1.85
124 0.568 0.602 0.643- 40 1.65 51 1.76 38 1.86
125 0.435 0.903 0.561- 28 1.74 26 1.79 33 1.80
126 0.601 0.847 0.440- 57 1.74 55 1.79 24 1.80
127 0.398 0.652 0.440- 37 1.74 35 1.79 34 1.80
128 0.565 0.597 0.561- 38 1.74 36 1.79 53 1.80
129 0.435 0.903 0.480- 26 1.77 35 1.81 24 1.81
130 0.602 0.847 0.521- 55 1.76 26 1.81 53 1.81
131 0.398 0.653 0.521- 35 1.77 33 1.81 36 1.81
132 0.565 0.597 0.480- 36 1.77 55 1.81 34 1.81
133 0.434 0.902 0.398- 24 1.77 37 1.80 22 1.92
134 0.601 0.847 0.603- 53 1.77 28 1.80 51 1.92
135 0.399 0.652 0.603- 33 1.77 38 1.80 31 1.92
136 0.566 0.598 0.398- 34 1.77 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 1.85
139 0.408 0.638 0.687- 40 1.67 31 1.87
140 0.575 0.612 0.314- 59 1.67 32 1.86
141 0.766 0.397 0.641- 60 1.68 41 1.77 58 1.84
142 0.932 0.352 0.359- 9 1.67 52 1.77 7 1.85
143 0.735 0.148 0.359- 49 1.67 42 1.77 47 1.85
144 0.901 0.101 0.642- 50 1.68 1 1.77 48 1.84
145 0.768 0.402 0.561- 58 1.74 56 1.79 43 1.80
146 0.935 0.347 0.440- 7 1.74 5 1.79 54 1.80
147 0.732 0.152 0.440- 47 1.74 45 1.79 44 1.80
148 0.898 0.097 0.561- 48 1.74 46 1.79 3 1.81
149 0.768 0.403 0.480- 56 1.76 45 1.81 54 1.81
150 0.935 0.347 0.521- 5 1.76 56 1.81 3 1.81
151 0.731 0.153 0.521- 45 1.76 46 1.81 43 1.81
152 0.898 0.097 0.480- 46 1.77 44 1.81 5 1.81
153 0.768 0.402 0.398- 54 1.77 47 1.80 52 1.92
154 0.935 0.348 0.603- 3 1.77 58 1.80 1 1.92
155 0.732 0.151 0.603- 43 1.77 48 1.80 41 1.90
156 0.899 0.098 0.398- 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 0.363 0.687- 60 1.66 1 1.85
159 0.743 0.136 0.687- 50 1.66 41 1.86
160 0.909 0.112 0.314- 9 1.66 42 1.86
161 0.765 0.897 0.642- 50 1.68 51 1.77 48 1.85
162 0.932 0.852 0.359- 19 1.67 42 1.77 17 1.85
163 0.735 0.648 0.359- 59 1.67 52 1.77 57 1.85
164 0.901 0.602 0.642- 60 1.68 11 1.77 58 1.85
165 0.768 0.902 0.561- 48 1.74 46 1.79 53 1.81
166 0.935 0.847 0.440- 17 1.74 15 1.79 44 1.80
167 0.732 0.652 0.440- 57 1.74 55 1.79 54 1.80
168 0.898 0.597 0.561- 58 1.74 56 1.79 13 1.80
169 0.768 0.903 0.480- 46 1.76 55 1.81 44 1.81
170 0.935 0.847 0.521- 15 1.76 46 1.81 13 1.81
171 0.731 0.652 0.521- 55 1.76 56 1.81 53 1.81
172 0.898 0.597 0.480- 56 1.77 54 1.81 15 1.81
173 0.768 0.901 0.398- 44 1.77 57 1.80 42 1.92
174 0.934 0.848 0.603- 13 1.77 48 1.79 11 1.93
175 0.732 0.650 0.603- 53 1.77 58 1.80 51 1.93
176 0.899 0.598 0.398- 54 1.77 17 1.80 52 1.92
177 0.758 0.887 0.314- 59 1.66 42 1.86
178 0.926 0.862 0.687- 50 1.66 11 1.84
179 0.742 0.636 0.688- 60 1.66 51 1.85
180 0.909 0.612 0.314- 19 1.66 52 1.86
181 0.481 0.455 0.870-
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)
0.999636730 0.250146740 0.648892730
0.166653220 0.999841730 0.352300680
0.000053950 0.249719170 0.563062280
0.166662440 0.999873570 0.438073150
0.999932430 0.249831680 0.481202320
0.166758940 0.999957760 0.519920650
0.999955750 0.249864980 0.401264030
0.166454210 0.000480420 0.599829250
0.999974930 0.249839020 0.324604500
0.165869250 0.001049720 0.676447720
0.000241810 0.749543660 0.648879970
0.166652170 0.499815050 0.352302220
0.999800440 0.749969210 0.563054850
0.166660530 0.499829860 0.438071200
0.999926980 0.749866720 0.481200260
0.166653700 0.499919440 0.519909960
0.999966160 0.749870370 0.401263330
0.166496650 0.499998610 0.599829350
0.999975950 0.749841790 0.324603170
0.166439700 0.500101240 0.676444710
0.333321120 0.249991630 0.649148420
0.499965770 0.999853310 0.352321960
0.333478960 0.250535200 0.563279640
0.499947400 0.999833430 0.438112430
0.333452650 0.249988130 0.481298250
0.499946510 0.999841240 0.519957080
0.333317130 0.249873330 0.401308910
0.499949460 0.999862760 0.599900610
0.333331110 0.249871910 0.324636320
0.499953330 0.999824280 0.676489950
0.332033560 0.751744160 0.648439520
0.499966740 0.499856750 0.352375430
0.333414090 0.749733070 0.563038500
0.499949440 0.499852490 0.438232420
0.333346300 0.749871360 0.481220530
0.499936730 0.499827000 0.520290310
0.333297370 0.749821360 0.401280910
0.499981950 0.499932520 0.600597640
0.333328710 0.749832490 0.324629090
0.499936980 0.499862240 0.676550920
0.667857360 0.248054690 0.648445230
0.833286860 0.999841700 0.352302490
0.666489480 0.249968290 0.563047060
0.833246950 0.999848630 0.438075330
0.666538050 0.249823160 0.481224020
0.833111450 0.999736090 0.519927260
0.666599720 0.249867870 0.401282140
0.833382630 0.999192730 0.599841250
0.666618870 0.249848430 0.324630340
0.833964820 0.998605210 0.676440310
0.666378910 0.749385760 0.649174250
0.833292620 0.499857970 0.352304650
0.666356190 0.749139320 0.563305670
0.833242690 0.499888630 0.438070890
0.666433290 0.749712560 0.481305600
0.833210320 0.499794560 0.519911380
0.666584210 0.749817450 0.401307730
0.833374400 0.499680750 0.599836410
0.666618450 0.749814880 0.324637380
0.833462470 0.499613260 0.676445300
0.098557950 0.397748490 0.641650100
0.265211740 0.351764290 0.359370440
0.068128760 0.148002140 0.359349350
0.234407880 0.103004960 0.641731300
0.101641410 0.402395310 0.560855070
0.268237880 0.347345910 0.440224960
0.065107000 0.152458520 0.440174940
0.231885400 0.097668810 0.560923750
0.101784880 0.402766570 0.479798510
0.268545720 0.347253020 0.521322810
0.064897150 0.152761810 0.521219310
0.231600290 0.097090060 0.479831460
0.101018620 0.401571090 0.398061540
0.268048030 0.349139820 0.603158710
0.065660190 0.151647310 0.602886120
0.232306870 0.098195820 0.398080440
0.091417770 0.387349410 0.313619750
0.258050640 0.363261270 0.687569900
0.074082730 0.137944160 0.687288590
0.241868700 0.112401470 0.313624170
0.098465830 0.898418550 0.641510890
0.265201030 0.851748370 0.359355830
0.068120920 0.647994730 0.359348690
0.233876030 0.602805920 0.641484360
0.101625820 0.902481880 0.560840550
0.268212440 0.847317450 0.440194060
0.065084390 0.652439480 0.440173800
0.231649400 0.597747130 0.560864530
0.101786970 0.902787270 0.479799180
0.268507800 0.847028440 0.521264530
0.064763770 0.652767500 0.521226710
0.231529710 0.597102030 0.479815870
0.101013990 0.901593280 0.398060660
0.267639150 0.848449660 0.602985400
0.065359850 0.651570230 0.602911940
0.232292790 0.598175970 0.398078470
0.091412710 0.887353290 0.313620380
0.257311150 0.863879370 0.687413010
0.074927160 0.637223920 0.687356800
0.241868160 0.612364570 0.313625750
0.431666420 0.397647660 0.642890650
0.598576910 0.351731000 0.359405530
0.401365690 0.147934730 0.359386060
0.568604300 0.100782810 0.641553480
0.434936850 0.402732300 0.561400660
0.601443920 0.347254020 0.440236140
0.398492700 0.152492370 0.440234590
0.565226970 0.097097200 0.560947250
0.435080600 0.402829570 0.479983620
0.601598080 0.346930930 0.521334220
0.398361800 0.153073560 0.521355670
0.564870410 0.096909290 0.479849520
0.434300450 0.401584670 0.398136720
0.600942960 0.348107110 0.603209410
0.399280660 0.152764680 0.603180890
0.565624090 0.098105840 0.398092490
0.424850490 0.387292210 0.313670940
0.592110820 0.361938770 0.687162410
0.408759370 0.137304620 0.687554130
0.575091920 0.112438690 0.313654740
0.431282910 0.899033920 0.641531610
0.598556220 0.851737880 0.359386520
0.401347060 0.647937480 0.359403000
0.568039870 0.601845870 0.642885380
0.434660150 0.902621500 0.560944720
0.601411720 0.847213740 0.440236710
0.398456150 0.652451440 0.440235710
0.564920480 0.596948190 0.561397690
0.435017120 0.902786080 0.479849110
0.601518750 0.846631030 0.521362990
0.398290370 0.652771860 0.521331100
0.564798030 0.596861390 0.479987540
0.434281700 0.901564600 0.398089770
0.600548440 0.846902250 0.603197370
0.398925460 0.651597790 0.603203610
0.565601080 0.598094360 0.398139260
0.424841400 0.887243430 0.313649590
0.591130670 0.862355670 0.687572300
0.407923110 0.638123780 0.687157900
0.575081600 0.612387800 0.313676940
0.766083470 0.396857700 0.641475720
0.931828820 0.351705090 0.359349210
0.734727100 0.147927970 0.359361770
0.901399440 0.101272710 0.641518380
0.768234370 0.401953230 0.560866650
0.934815720 0.347279370 0.440175160
0.731685640 0.152380340 0.440196330
0.898248310 0.097196450 0.560846130
0.768354700 0.402594220 0.479816780
0.935111050 0.346948940 0.521228740
0.731382010 0.152670190 0.521267510
0.898097570 0.096907780 0.479802260
0.767629630 0.401505800 0.398079760
0.934540070 0.348131220 0.602912400
0.732240580 0.151268410 0.602988520
0.898911720 0.098110700 0.398062870
0.758067050 0.387324240 0.313633310
0.924960980 0.362518770 0.687372090
0.742568300 0.135847850 0.687426870
0.908529340 0.112350630 0.313623620
0.765402310 0.896635710 0.641737740
0.931822930 0.851701670 0.359349480
0.734716260 0.647915650 0.359374510
0.901333300 0.601936050 0.641647480
0.767978250 0.901997250 0.560934120
0.934799380 0.847262850 0.440175390
0.731654000 0.652352990 0.440227820
0.898225200 0.597328830 0.560860040
0.768290150 0.902605450 0.479835650
0.934979170 0.846940860 0.521220010
0.731307340 0.652425030 0.521332030
0.898096200 0.596950060 0.479801060
0.767616620 0.901489630 0.398082690
0.934224190 0.848041810 0.602888490
0.731757740 0.650484490 0.603177500
0.898902220 0.598127710 0.398062530
0.758066550 0.887293420 0.313629250
0.925772550 0.861734640 0.687287390
0.741875190 0.636432800 0.687579540
0.908524900 0.612352680 0.313625430
0.480559910 0.455046310 0.869880310
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)
0.99963673 0.25014674 0.64889273
0.16665322 0.99984173 0.35230068
0.00005395 0.24971917 0.56306228
0.16666244 0.99987357 0.43807315
0.99993243 0.24983168 0.48120232
0.16675894 0.99995776 0.51992065
0.99995575 0.24986498 0.40126403
0.16645421 0.00048042 0.59982925
0.99997493 0.24983902 0.32460450
0.16586925 0.00104972 0.67644772
0.00024181 0.74954366 0.64887997
0.16665217 0.49981505 0.35230222
0.99980044 0.74996921 0.56305485
0.16666053 0.49982986 0.43807120
0.99992698 0.74986672 0.48120026
0.16665370 0.49991944 0.51990996
0.99996616 0.74987037 0.40126333
0.16649665 0.49999861 0.59982935
0.99997595 0.74984179 0.32460317
0.16643970 0.50010124 0.67644471
0.33332112 0.24999163 0.64914842
0.49996577 0.99985331 0.35232196
0.33347896 0.25053520 0.56327964
0.49994740 0.99983343 0.43811243
0.33345265 0.24998813 0.48129825
0.49994651 0.99984124 0.51995708
0.33331713 0.24987333 0.40130891
0.49994946 0.99986276 0.59990061
0.33333111 0.24987191 0.32463632
0.49995333 0.99982428 0.67648995
0.33203356 0.75174416 0.64843952
0.49996674 0.49985675 0.35237543
0.33341409 0.74973307 0.56303850
0.49994944 0.49985249 0.43823242
0.33334630 0.74987136 0.48122053
0.49993673 0.49982700 0.52029031
0.33329737 0.74982136 0.40128091
0.49998195 0.49993252 0.60059764
0.33332871 0.74983249 0.32462909
0.49993698 0.49986224 0.67655092
0.66785736 0.24805469 0.64844523
0.83328686 0.99984170 0.35230249
0.66648948 0.24996829 0.56304706
0.83324695 0.99984863 0.43807533
0.66653805 0.24982316 0.48122402
0.83311145 0.99973609 0.51992726
0.66659972 0.24986787 0.40128214
0.83338263 0.99919273 0.59984125
0.66661887 0.24984843 0.32463034
0.83396482 0.99860521 0.67644031
0.66637891 0.74938576 0.64917425
0.83329262 0.49985797 0.35230465
0.66635619 0.74913932 0.56330567
0.83324269 0.49988863 0.43807089
0.66643329 0.74971256 0.48130560
0.83321032 0.49979456 0.51991138
0.66658421 0.74981745 0.40130773
0.83337440 0.49968075 0.59983641
0.66661845 0.74981488 0.32463738
0.83346247 0.49961326 0.67644530
0.09855795 0.39774849 0.64165010
0.26521174 0.35176429 0.35937044
0.06812876 0.14800214 0.35934935
0.23440788 0.10300496 0.64173130
0.10164141 0.40239531 0.56085507
0.26823788 0.34734591 0.44022496
0.06510700 0.15245852 0.44017494
0.23188540 0.09766881 0.56092375
0.10178488 0.40276657 0.47979851
0.26854572 0.34725302 0.52132281
0.06489715 0.15276181 0.52121931
0.23160029 0.09709006 0.47983146
0.10101862 0.40157109 0.39806154
0.26804803 0.34913982 0.60315871
0.06566019 0.15164731 0.60288612
0.23230687 0.09819582 0.39808044
0.09141777 0.38734941 0.31361975
0.25805064 0.36326127 0.68756990
0.07408273 0.13794416 0.68728859
0.24186870 0.11240147 0.31362417
0.09846583 0.89841855 0.64151089
0.26520103 0.85174837 0.35935583
0.06812092 0.64799473 0.35934869
0.23387603 0.60280592 0.64148436
0.10162582 0.90248188 0.56084055
0.26821244 0.84731745 0.44019406
0.06508439 0.65243948 0.44017380
0.23164940 0.59774713 0.56086453
0.10178697 0.90278727 0.47979918
0.26850780 0.84702844 0.52126453
0.06476377 0.65276750 0.52122671
0.23152971 0.59710203 0.47981587
0.10101399 0.90159328 0.39806066
0.26763915 0.84844966 0.60298540
0.06535985 0.65157023 0.60291194
0.23229279 0.59817597 0.39807847
0.09141271 0.88735329 0.31362038
0.25731115 0.86387937 0.68741301
0.07492716 0.63722392 0.68735680
0.24186816 0.61236457 0.31362575
0.43166642 0.39764766 0.64289065
0.59857691 0.35173100 0.35940553
0.40136569 0.14793473 0.35938606
0.56860430 0.10078281 0.64155348
0.43493685 0.40273230 0.56140066
0.60144392 0.34725402 0.44023614
0.39849270 0.15249237 0.44023459
0.56522697 0.09709720 0.56094725
0.43508060 0.40282957 0.47998362
0.60159808 0.34693093 0.52133422
0.39836180 0.15307356 0.52135567
0.56487041 0.09690929 0.47984952
0.43430045 0.40158467 0.39813672
0.60094296 0.34810711 0.60320941
0.39928066 0.15276468 0.60318089
0.56562409 0.09810584 0.39809249
0.42485049 0.38729221 0.31367094
0.59211082 0.36193877 0.68716241
0.40875937 0.13730462 0.68755413
0.57509192 0.11243869 0.31365474
0.43128291 0.89903392 0.64153161
0.59855622 0.85173788 0.35938652
0.40134706 0.64793748 0.35940300
0.56803987 0.60184587 0.64288538
0.43466015 0.90262150 0.56094472
0.60141172 0.84721374 0.44023671
0.39845615 0.65245144 0.44023571
0.56492048 0.59694819 0.56139769
0.43501712 0.90278608 0.47984911
0.60151875 0.84663103 0.52136299
0.39829037 0.65277186 0.52133110
0.56479803 0.59686139 0.47998754
0.43428170 0.90156460 0.39808977
0.60054844 0.84690225 0.60319737
0.39892546 0.65159779 0.60320361
0.56560108 0.59809436 0.39813926
0.42484140 0.88724343 0.31364959
0.59113067 0.86235567 0.68757230
0.40792311 0.63812378 0.68715790
0.57508160 0.61238780 0.31367694
0.76608347 0.39685770 0.64147572
0.93182882 0.35170509 0.35934921
0.73472710 0.14792797 0.35936177
0.90139944 0.10127271 0.64151838
0.76823437 0.40195323 0.56086665
0.93481572 0.34727937 0.44017516
0.73168564 0.15238034 0.44019633
0.89824831 0.09719645 0.56084613
0.76835470 0.40259422 0.47981678
0.93511105 0.34694894 0.52122874
0.73138201 0.15267019 0.52126751
0.89809757 0.09690778 0.47980226
0.76762963 0.40150580 0.39807976
0.93454007 0.34813122 0.60291240
0.73224058 0.15126841 0.60298852
0.89891172 0.09811070 0.39806287
0.75806705 0.38732424 0.31363331
0.92496098 0.36251877 0.68737209
0.74256830 0.13584785 0.68742687
0.90852934 0.11235063 0.31362362
0.76540231 0.89663571 0.64173774
0.93182293 0.85170167 0.35934948
0.73471626 0.64791565 0.35937451
0.90133330 0.60193605 0.64164748
0.76797825 0.90199725 0.56093412
0.93479938 0.84726285 0.44017539
0.73165400 0.65235299 0.44022782
0.89822520 0.59732883 0.56086004
0.76829015 0.90260545 0.47983565
0.93497917 0.84694086 0.52122001
0.73130734 0.65242503 0.52133203
0.89809620 0.59695006 0.47980106
0.76761662 0.90148963 0.39808269
0.93422419 0.84804181 0.60288849
0.73175774 0.65048449 0.60317750
0.89890222 0.59812771 0.39806253
0.75806655 0.88729342 0.31362925
0.92577255 0.86173464 0.68728739
0.74187519 0.63643280 0.68757954
0.90852490 0.61235268 0.31362543
0.48055991 0.45504631 0.86988031
position of ions in cartesian coordinates (Angst):
12.53766379 2.09159696 21.66662559
2.09020135 8.36015663 11.76337255
0.00067665 2.08802185 18.80073399
2.09031699 8.36042286 14.62732819
12.54137252 2.08896260 16.06741765
2.09152731 8.36112681 17.36022849
12.54166501 2.08924103 13.39826615
2.08770532 0.00401702 20.02838863
12.54190557 2.08902397 10.83859295
2.08036862 0.00877721 22.58669084
0.00303283 6.26729432 21.66619953
2.09018818 4.17919354 11.76342397
12.53971707 6.27085255 18.80048590
2.09029303 4.17931738 14.62726308
12.54130417 6.26999558 16.06734886
2.09020737 4.18006640 17.35987155
12.54179557 6.27002610 13.39824278
2.08823761 4.18072838 20.02839197
12.54191836 6.26978713 10.83854854
2.08752333 4.18158652 22.58659033
4.18058682 2.09030001 21.67516312
6.27068068 8.36025345 11.76408309
4.18256648 2.09484506 18.80799167
6.27045028 8.36008723 14.62863975
4.18223650 2.09027075 16.07062076
6.27043912 8.36015253 17.36144489
4.18053677 2.08931085 13.39976470
6.27047612 8.36033247 20.03077135
4.18071211 2.08929898 10.83965542
6.27052465 8.36001072 22.58810090
4.16443796 6.28569376 21.65149284
6.27069285 4.17954222 11.76586846
4.18175287 6.26887807 18.79993997
6.27047587 4.17950660 14.63264624
4.18090263 6.27003438 16.06802568
6.27031645 4.17929346 17.37257149
4.18028894 6.26961631 13.39882978
6.27088361 4.18017577 20.05404529
4.18068201 6.26970937 10.83941401
6.27031959 4.17958812 22.59013670
8.37641394 2.07410433 21.65168350
10.45126712 8.36015638 11.76343299
8.35925769 2.09010486 18.80022579
10.45076656 8.36021432 14.62740098
8.35986686 2.08889136 16.06814221
10.44906709 8.35927332 17.36044920
8.36064034 2.08926520 13.39887085
10.45246829 8.35473003 20.02878931
8.36088052 2.08910265 10.83945575
10.45977024 8.34981749 22.58644342
8.35787089 6.26597404 21.67602558
10.45133936 4.17955242 11.76350511
8.35758593 6.26391344 18.80886082
10.45071313 4.17980878 14.62725273
8.35855294 6.26870658 16.07086618
10.45030714 4.17902222 17.35991896
8.36044581 6.26958361 13.39972530
10.45236507 4.17807060 20.02862771
8.36087526 6.26956212 10.83969081
10.45346966 4.17750628 22.58661003
1.23613549 3.32576604 21.42479309
3.32634399 2.94127008 11.99943290
0.85448590 1.23751693 11.99872870
2.93999520 0.86127391 21.42750437
1.27480893 3.36462034 18.72703492
3.36429850 2.90432588 14.69917745
0.81658632 1.27477887 14.69750727
2.90835770 0.81665580 18.72932815
1.27660836 3.36772462 16.02054422
3.36815950 2.90354918 17.40704682
0.81395433 1.27731482 17.40359094
2.90478179 0.81181659 16.02164442
1.26699776 3.35772864 13.29133453
3.36191736 2.91932562 20.13955980
0.82352455 1.26799595 20.13045798
2.91364387 0.82106239 13.29196560
1.14658178 3.23881434 10.47181050
3.23652790 3.03740184 22.95806210
0.92916190 1.15341733 22.94866911
3.03357045 0.93984264 10.47195808
1.23498010 7.51210874 21.42014484
3.32620966 7.12187696 11.99894507
0.85438757 5.41819498 11.99870666
2.93332462 5.04034964 21.41925900
1.27461339 7.54608419 18.72655009
3.36397943 7.08482791 14.69814569
0.81630274 5.45535966 14.69746921
2.90539774 4.99805067 18.72735079
1.27663457 7.54863770 16.02056659
3.36768390 7.08241136 17.40510085
0.81228145 5.45810240 17.40383803
2.90389656 4.99265668 16.02112387
1.26693969 7.53865418 13.29130515
3.35678910 7.09429486 20.13377295
0.81975762 5.44809145 20.13132011
2.91346728 5.00163641 13.29189983
1.14651832 7.41958679 10.47183153
3.22725305 7.22331007 22.95282352
0.93975292 5.32813506 22.95094666
3.03356367 5.12027410 10.47201084
5.41405521 3.32492296 21.46621524
7.50748329 2.94099172 12.00060456
5.03401678 1.23695329 11.99995445
7.13156022 0.84269345 21.42156693
5.45507366 3.36743807 18.74525225
7.54344196 2.90355754 14.69955075
4.99798311 1.27506190 14.69949900
7.08920101 0.81187630 18.73011282
5.45687660 3.36825139 16.02672507
7.54537547 2.90085603 17.40742781
4.99634134 1.27992151 17.40814402
7.08472895 0.81030509 16.02224745
5.44709179 3.35784219 13.29384480
7.53715881 2.91069064 20.14125268
5.00786588 1.27733882 20.14030039
7.09418177 0.82031002 13.29236795
5.32856831 3.23833607 10.47351974
7.42638417 3.02634379 22.94445594
5.12674995 1.14806983 22.95753553
7.21292938 0.94015386 10.47297882
5.40924514 7.51725414 21.42083669
7.50722379 7.12178925 11.99996981
5.03378312 5.41771628 12.00052008
7.12448102 5.03232221 21.46603927
5.45160323 7.54725162 18.73002834
7.54303810 7.08396074 14.69956978
4.99752469 5.45545967 14.69953639
7.08535694 4.99137035 18.74515308
5.45608042 7.54862775 16.02223376
7.54438050 7.07908842 17.40838844
4.99544544 5.45813885 17.40732363
7.08382115 4.99064458 16.02685596
5.44685662 7.53841437 13.29227713
7.53221066 7.08135623 20.14085066
5.00341088 5.44832189 20.14105902
7.09389318 5.00095403 13.29392961
5.32845430 7.41866820 10.47280686
7.41409091 7.21056969 22.95814223
5.11626139 5.33565922 22.94430535
7.21279995 5.12046834 10.47372008
9.60838742 3.31831772 21.41897051
11.68720206 2.94077508 11.99872402
9.21510893 1.23689676 11.99914340
11.30555008 0.84678974 21.42039494
9.63536448 3.36092389 18.72742157
11.72466442 2.90376951 14.69751462
9.17696227 1.27412517 14.69822149
11.26602792 0.81270617 18.72673641
9.63687369 3.36628352 16.02115426
11.72836851 2.90100662 17.40390581
9.17315407 1.27654874 17.40520035
11.26413730 0.81029246 16.02066943
9.62777970 3.35718272 13.29194290
11.72120716 2.91089223 20.13133547
9.18392245 1.26482778 20.13387713
11.27434855 0.82035066 13.29137894
9.50784372 3.23860389 10.47226327
11.60106410 3.03119344 22.95145719
9.31345498 1.13588908 22.95328630
11.39497486 0.93941755 10.47193972
9.59984416 7.49720156 21.42771940
11.68712819 7.12148648 11.99873304
9.21497297 5.41753375 11.99956880
11.30472054 5.03307624 21.42470560
9.63215217 7.54203197 18.72967441
11.72445948 7.08437138 14.69752230
9.17656543 5.45463648 14.69927294
11.26573807 4.99455307 18.72720086
9.63606409 7.54711742 16.02178433
11.72671445 7.08167906 17.40361432
9.17221755 5.45523884 17.40735468
11.26412012 4.99138599 16.02062936
9.62761652 7.53778751 13.29204073
11.71724532 7.09088463 20.13053711
9.17786656 5.43901305 20.14018720
11.27422940 5.00123288 13.29136759
9.50783744 7.41908619 10.47212770
11.61124299 7.20537696 22.94862905
9.30476185 5.32152013 22.95838398
11.39491917 5.12017469 10.47200015
6.02728811 3.80486062 29.04543403
--------------------------------------------------------------------------------------------------------
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 1456914. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 20275. 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 1392
Maximum index for augmentation-charges 2105 (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 0.0841: real time 0.0841
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.9690: real time 0.9687
SETDIJ: cpu time 0.0875: real time 0.0875
EDDAV: cpu time 97.8309: real time 97.8304
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 98.8927: real time 98.8919
eigenvalue-minimisations : 4936
total energy-change (2. order) : 0.8195175E+04 (-0.4203658E+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 = 717651.88979239
-Hartree energ DENC = -771015.01730448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.19633532
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.01006894
eigenvalues EBANDS = -1828.34308380
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8195.17529512 eV
energy without entropy = 8195.18536406 energy(sigma->0) = 8195.17865143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 116.1836: real time 116.2090
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 116.1879: real time 116.2133
eigenvalue-minimisations : 6056
total energy-change (2. order) :-0.8668355E+04 (-0.8410531E+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 = 717651.88979239
-Hartree energ DENC = -771015.01730448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.19633532
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = 0.00827475
eigenvalues EBANDS = -10496.71620926
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473.17948666 eV
energy without entropy = -473.18776141 energy(sigma->0) = -473.18224491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 105.0688: real time 105.0866
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 105.0725: real time 105.0903
eigenvalue-minimisations : 5312
total energy-change (2. order) :-0.1011153E+04 (-0.1004615E+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 = 717651.88979239
-Hartree energ DENC = -771015.01730448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.19633532
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08099058
eigenvalues EBANDS = -11507.77986436
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484.33240709 eV
energy without entropy = -1484.25141651 energy(sigma->0) = -1484.30541023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 105.2576: real time 105.2646
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 105.2613: real time 105.2683
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.2540620E+02 (-0.2530223E+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 = 717651.88979239
-Hartree energ DENC = -771015.01730448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.19633532
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08190192
eigenvalues EBANDS = -11533.18515367
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1509.73860773 eV
energy without entropy = -1509.65670581 energy(sigma->0) = -1509.71130709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 106.0057: real time 106.0111
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5579: real time 1.5665
MIXING: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 107.5979: real time 107.6118
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.7750877E+00 (-0.7733271E+00)
number of electron 966.9999305 magnetization
augmentation part 87.0623604 magnetization
Broyden mixing:
rms(total) = 0.93947E+01 rms(broyden)= 0.93884E+01
rms(prec ) = 0.95773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -771015.01730448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.19633532
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08194318
eigenvalues EBANDS = -11533.96020016
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1510.51369548 eV
energy without entropy = -1510.43175230 energy(sigma->0) = -1510.48638108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.8693: real time 0.8690
SETDIJ: cpu time 0.0842: real time 0.0842
EDDAV: cpu time 101.6945: real time 101.6963
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.6094: real time 1.6190
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 104.2920: real time 104.3031
eigenvalue-minimisations : 5072
total energy-change (2. order) : 0.1486254E+03 (-0.6321844E+02)
number of electron 966.9999423 magnetization
augmentation part 72.1542632 magnetization
Broyden mixing:
rms(total) = 0.42987E+01 rms(broyden)= 0.42957E+01
rms(prec ) = 0.43242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -772897.93124271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3040.54061414
PAW double counting = 73720.24956932 -72917.06681083
entropy T*S EENTRO = 0.07655505
eigenvalues EBANDS = -9588.45157764
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1361.88832582 eV
energy without entropy = -1361.96488087 energy(sigma->0) = -1361.91384417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.8689: real time 0.8686
SETDIJ: cpu time 0.0847: real time 0.0847
EDDAV: cpu time 105.2307: real time 105.2281
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.7862: real time 1.7955
MIXING: cpu time 0.0324: real time 0.0324
--------------------------------------------
LOOP: cpu time 108.0069: real time 108.0132
eigenvalue-minimisations : 5296
total energy-change (2. order) : 0.1366589E+01 (-0.2824802E+01)
number of electron 966.9999442 magnetization
augmentation part 70.7879565 magnetization
Broyden mixing:
rms(total) = 0.19962E+01 rms(broyden)= 0.19955E+01
rms(prec ) = 0.20346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
0.9888 1.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -772978.78891956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.53356289
PAW double counting = 99237.39543629 -98433.88194268
entropy T*S EENTRO = -0.08585496
eigenvalues EBANDS = -9521.38858576
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1360.52173693 eV
energy without entropy = -1360.43588197 energy(sigma->0) = -1360.49311861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8636: real time 0.8634
SETDIJ: cpu time 0.0842: real time 0.0841
EDDAV: cpu time 107.9492: real time 107.9546
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.4095: real time 1.4114
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 110.3407: real time 110.3476
eigenvalue-minimisations : 5472
total energy-change (2. order) :-0.1553851E+01 (-0.4343480E+01)
number of electron 966.9999420 magnetization
augmentation part 71.1144739 magnetization
Broyden mixing:
rms(total) = 0.13812E+01 rms(broyden)= 0.13804E+01
rms(prec ) = 0.14255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
1.5413 1.1957 0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773288.77976091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3058.14536611
PAW double counting = 109673.44202633 -108868.91557019
entropy T*S EENTRO = 0.06869262
eigenvalues EBANDS = -9216.73090850
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1362.07558769 eV
energy without entropy = -1362.14428031 energy(sigma->0) = -1362.09848523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.8383: real time 0.8381
SETDIJ: cpu time 0.0837: real time 0.0837
EDDAV: cpu time 102.3404: real time 102.3363
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.6354: real time 1.6448
MIXING: cpu time 0.0348: real time 0.0348
--------------------------------------------
LOOP: cpu time 104.9366: real time 104.9416
eigenvalue-minimisations : 5112
total energy-change (2. order) : 0.3303569E+01 (-0.4934454E+00)
number of electron 966.9999428 magnetization
augmentation part 70.9916665 magnetization
Broyden mixing:
rms(total) = 0.47710E+00 rms(broyden)= 0.47680E+00
rms(prec ) = 0.48789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.4938 1.2901 1.0604 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773223.99032217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3061.37926577
PAW double counting = 115460.45908316 -114656.52167192
entropy T*S EENTRO = 0.04572995
eigenvalues EBANDS = -9280.83867039
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.77201876 eV
energy without entropy = -1358.81774871 energy(sigma->0) = -1358.78726208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.8674: real time 0.8672
SETDIJ: cpu time 0.0860: real time 0.0859
EDDAV: cpu time 108.6673: real time 108.6612
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2658: real time 1.2678
MIXING: cpu time 0.0328: real time 0.0328
--------------------------------------------
LOOP: cpu time 110.9232: real time 110.9188
eigenvalue-minimisations : 5560
total energy-change (2. order) :-0.5905437E+00 (-0.1010055E+01)
number of electron 966.9999438 magnetization
augmentation part 70.9399430 magnetization
Broyden mixing:
rms(total) = 0.43473E+00 rms(broyden)= 0.43372E+00
rms(prec ) = 0.45560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.5332 1.3354 1.0779 0.5575 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773226.03198926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.15430130
PAW double counting = 120150.30136465 -119346.75585112
entropy T*S EENTRO = -0.08501904
eigenvalues EBANDS = -9282.63993582
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.36256245 eV
energy without entropy = -1359.27754340 energy(sigma->0) = -1359.33422277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7713: real time 0.7711
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 108.6936: real time 108.6951
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2820: real time 1.2836
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 110.8706: real time 110.8735
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.3532274E+00 (-0.3916249E-01)
number of electron 966.9999438 magnetization
augmentation part 70.9500256 magnetization
Broyden mixing:
rms(total) = 0.31405E+00 rms(broyden)= 0.31175E+00
rms(prec ) = 0.33103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.5415 1.3615 1.0832 0.5358 0.5358 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773289.65564610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.41892074
PAW double counting = 119843.93429209 -119040.43024212
entropy T*S EENTRO = -0.08504308
eigenvalues EBANDS = -9218.88618337
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.00933500 eV
energy without entropy = -1358.92429192 energy(sigma->0) = -1358.98098731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7831: real time 0.7830
SETDIJ: cpu time 0.0845: real time 0.0844
EDDAV: cpu time 106.0928: real time 106.0879
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2879: real time 1.2912
MIXING: cpu time 0.0365: real time 0.0365
--------------------------------------------
LOOP: cpu time 108.2887: real time 108.2869
eigenvalue-minimisations : 5368
total energy-change (2. order) : 0.1271462E+00 (-0.1148646E-01)
number of electron 966.9999436 magnetization
augmentation part 70.9226491 magnetization
Broyden mixing:
rms(total) = 0.27105E+00 rms(broyden)= 0.26990E+00
rms(prec ) = 0.29016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
2.5759 1.4289 1.0743 0.8032 0.8032 0.5576 0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773322.56094566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.50846823
PAW double counting = 119675.02051945 -118871.53970672
entropy T*S EENTRO = -0.07688430
eigenvalues EBANDS = -9185.92820669
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.88218885 eV
energy without entropy = -1358.80530455 energy(sigma->0) = -1358.85656075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7824: real time 0.7822
SETDIJ: cpu time 0.0843: real time 0.0843
EDDAV: cpu time 139.9226: real time 140.2405
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2780: real time 1.2803
MIXING: cpu time 0.0382: real time 0.0382
--------------------------------------------
LOOP: cpu time 142.1095: real time 142.4296
eigenvalue-minimisations : 7544
total energy-change (2. order) :-0.2578271E+00 (-0.1776899E+00)
number of electron 966.9999420 magnetization
augmentation part 70.9940756 magnetization
Broyden mixing:
rms(total) = 0.61457E+00 rms(broyden)= 0.61408E+00
rms(prec ) = 0.66499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.5661 1.7987 1.0446 0.7978 0.7978 0.6873 0.2809 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773388.85864348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.56615470
PAW double counting = 119373.98726394 -118570.50922557
entropy T*S EENTRO = 0.08698685
eigenvalues EBANDS = -9120.10711925
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.14001597 eV
energy without entropy = -1359.22700282 energy(sigma->0) = -1359.16901159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7757: real time 0.7755
SETDIJ: cpu time 0.0843: real time 0.0843
EDDAV: cpu time 102.2283: real time 102.2229
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.3235: real time 1.3256
MIXING: cpu time 0.0401: real time 0.0401
--------------------------------------------
LOOP: cpu time 104.4561: real time 104.4525
eigenvalue-minimisations : 5088
total energy-change (2. order) : 0.3053486E+00 ( 0.1329783E-01)
number of electron 966.9999432 magnetization
augmentation part 70.9322143 magnetization
Broyden mixing:
rms(total) = 0.70359E-01 rms(broyden)= 0.68977E-01
rms(prec ) = 0.73522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
2.5799 1.9527 1.0514 0.8956 0.8956 0.6863 0.6863 0.2810 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773375.65528649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.76025464
PAW double counting = 118798.19816914 -117994.79791805
entropy T*S EENTRO = -0.03945219
eigenvalues EBANDS = -9132.99500124
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.83466735 eV
energy without entropy = -1358.79521516 energy(sigma->0) = -1358.82151662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7716: real time 0.7714
SETDIJ: cpu time 0.0877: real time 0.0876
EDDAV: cpu time 103.4907: real time 103.4939
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2704: real time 1.2723
MIXING: cpu time 0.0419: real time 0.0419
--------------------------------------------
LOOP: cpu time 105.6663: real time 105.6712
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.3308596E-01 (-0.7498305E-02)
number of electron 966.9999425 magnetization
augmentation part 70.9620020 magnetization
Broyden mixing:
rms(total) = 0.31580E+00 rms(broyden)= 0.31570E+00
rms(prec ) = 0.34459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.6070 2.1523 1.0435 1.0083 1.0083 0.8435 0.8435 0.5893 0.2821 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773395.69037477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.80134576
PAW double counting = 118574.66998046 -117771.26570022
entropy T*S EENTRO = 0.05064429
eigenvalues EBANDS = -9113.12821568
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.86775331 eV
energy without entropy = -1358.91839760 energy(sigma->0) = -1358.88463474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7806: real time 0.7804
SETDIJ: cpu time 0.0847: real time 0.0847
EDDAV: cpu time 113.4729: real time 113.4696
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.3115: real time 1.3178
MIXING: cpu time 0.0441: real time 0.0441
--------------------------------------------
LOOP: cpu time 115.6979: real time 115.7005
eigenvalue-minimisations : 5840
total energy-change (2. order) : 0.2273667E-01 (-0.3298479E-01)
number of electron 966.9999433 magnetization
augmentation part 70.9300056 magnetization
Broyden mixing:
rms(total) = 0.11236E+00 rms(broyden)= 0.11183E+00
rms(prec ) = 0.12184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
2.6051 2.3570 1.0754 1.0754 0.7879 0.7879 0.8520 0.8520 0.5018 0.2827
0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773384.79496904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.85346462
PAW double counting = 118427.05872821 -117623.65246780
entropy T*S EENTRO = -0.05186138
eigenvalues EBANDS = -9123.95247811
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84501664 eV
energy without entropy = -1358.79315526 energy(sigma->0) = -1358.82772952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7801: real time 0.7799
SETDIJ: cpu time 0.0889: real time 0.0888
EDDAV: cpu time 102.2540: real time 102.2488
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2636: real time 1.2655
MIXING: cpu time 0.0461: real time 0.0461
--------------------------------------------
LOOP: cpu time 104.4367: real time 104.4332
eigenvalue-minimisations : 5096
total energy-change (2. order) :-0.4122825E-02 (-0.2846470E-03)
number of electron 966.9999434 magnetization
augmentation part 70.9303617 magnetization
Broyden mixing:
rms(total) = 0.11420E+00 rms(broyden)= 0.11415E+00
rms(prec ) = 0.12422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
2.5602 2.4734 1.0973 1.0973 0.9400 0.9400 0.7438 0.7438 0.6139 0.4017
0.2822 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773390.93902291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.87888004
PAW double counting = 118363.20464422 -117559.79729952
entropy T*S EENTRO = -0.05310355
eigenvalues EBANDS = -9117.83780459
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84913947 eV
energy without entropy = -1358.79603592 energy(sigma->0) = -1358.83143828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7949: real time 0.7947
SETDIJ: cpu time 0.0845: real time 0.0845
EDDAV: cpu time 122.2747: real time 122.2686
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2608: real time 1.2627
MIXING: cpu time 0.0485: real time 0.0485
--------------------------------------------
LOOP: cpu time 124.4674: real time 124.4630
eigenvalue-minimisations : 6392
total energy-change (2. order) : 0.3592994E-02 (-0.1380178E-03)
number of electron 966.9999431 magnetization
augmentation part 70.9396360 magnetization
Broyden mixing:
rms(total) = 0.15871E-01 rms(broyden)= 0.15405E-01
rms(prec ) = 0.18306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.7406 2.6200 1.4233 1.1335 0.9574 0.9574 0.8728 0.8728 0.7777 0.5651
0.2112 0.2824 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773401.54682749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.88484086
PAW double counting = 118348.24987154 -117544.84173282
entropy T*S EENTRO = -0.02498791
eigenvalues EBANDS = -9107.26127749
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84554647 eV
energy without entropy = -1358.82055856 energy(sigma->0) = -1358.83721717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7775: real time 0.7773
SETDIJ: cpu time 0.0849: real time 0.0848
EDDAV: cpu time 103.9871: real time 103.9774
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2722: real time 1.2743
MIXING: cpu time 0.0512: real time 0.0512
--------------------------------------------
LOOP: cpu time 106.1769: real time 106.1690
eigenvalue-minimisations : 5224
total energy-change (2. order) :-0.8245971E-02 (-0.8630650E-03)
number of electron 966.9999429 magnetization
augmentation part 70.9477946 magnetization
Broyden mixing:
rms(total) = 0.10915E+00 rms(broyden)= 0.10909E+00
rms(prec ) = 0.11942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
3.2316 2.6460 2.1431 0.8250 0.8250 1.0349 0.9417 0.9417 0.8025 0.8025
0.5822 0.2111 0.2824 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773413.39929166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.90670758
PAW double counting = 118337.57834992 -117534.16409740
entropy T*S EENTRO = -0.00287266
eigenvalues EBANDS = -9095.46715507
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85379244 eV
energy without entropy = -1358.85091979 energy(sigma->0) = -1358.85283489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7809: real time 0.7807
SETDIJ: cpu time 0.0846: real time 0.0846
EDDAV: cpu time 107.6537: real time 107.6494
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2491: real time 1.2510
MIXING: cpu time 0.0536: real time 0.0536
--------------------------------------------
LOOP: cpu time 109.8260: real time 109.8233
eigenvalue-minimisations : 5456
total energy-change (2. order) : 0.1354942E-02 (-0.1714118E-02)
number of electron 966.9999431 magnetization
augmentation part 70.9393638 magnetization
Broyden mixing:
rms(total) = 0.10722E-01 rms(broyden)= 0.10491E-01
rms(prec ) = 0.11962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
3.4996 2.6322 2.2429 0.8469 0.8469 1.0561 0.9649 0.9649 0.7728 0.7728
0.6008 0.6008 0.2111 0.2824 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773413.02039049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.92438724
PAW double counting = 118375.11104583 -117571.69033316
entropy T*S EENTRO = -0.02732689
eigenvalues EBANDS = -9095.84438688
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85243750 eV
energy without entropy = -1358.82511061 energy(sigma->0) = -1358.84332854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7897: real time 0.7895
SETDIJ: cpu time 0.0844: real time 0.0844
EDDAV: cpu time 102.5229: real time 102.5197
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2735: real time 1.2754
MIXING: cpu time 0.0574: real time 0.0573
--------------------------------------------
LOOP: cpu time 104.7320: real time 104.7303
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.2313142E-02 (-0.5493321E-04)
number of electron 966.9999431 magnetization
augmentation part 70.9383277 magnetization
Broyden mixing:
rms(total) = 0.74489E-02 rms(broyden)= 0.73519E-02
rms(prec ) = 0.81922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
4.0011 2.6062 2.3218 1.2612 0.8874 0.8874 1.0393 1.0393 0.7703 0.7703
0.8177 0.6016 0.2111 0.2824 0.3290 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773414.92308654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.93182796
PAW double counting = 118392.89364655 -117589.47141832
entropy T*S EENTRO = -0.03090940
eigenvalues EBANDS = -9093.94937774
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85475064 eV
energy without entropy = -1358.82384125 energy(sigma->0) = -1358.84444751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7787: real time 0.7785
SETDIJ: cpu time 0.0846: real time 0.0846
EDDAV: cpu time 97.5639: real time 97.5619
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2851: real time 1.2871
MIXING: cpu time 0.0595: real time 0.0595
--------------------------------------------
LOOP: cpu time 99.7758: real time 99.7756
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.1537937E-02 (-0.1670187E-04)
number of electron 966.9999431 magnetization
augmentation part 70.9381823 magnetization
Broyden mixing:
rms(total) = 0.57552E-02 rms(broyden)= 0.57299E-02
rms(prec ) = 0.64544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
4.9130 2.6478 2.3525 1.7815 0.8644 0.8644 0.7901 0.7901 1.0307 1.0307
0.8629 0.8629 0.5891 0.2111 0.2824 0.3329 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 717651.88979239
-Hartree energ DENC = -773416.99278929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.93672996
PAW double counting = 118401.67930752 -117598.25714713
entropy T*S EENTRO = -0.03086584
eigenvalues EBANDS = -9091.88609064
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85628858 eV
energy without entropy = -1358.82542274 energy(sigma->0) = -1358.84599996
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----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7823: real time 0.7820
SETDIJ: cpu time 0.0844: real time 0.0844