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 1.85 158 1.85 154 1.92 75 1.93
2 0.167 1.000 0.352- 82 1.77 63 1.77 80 1.85 97 1.86 93 1.92 76 1.92
3 0.000 0.250 0.563- 75 1.77 154 1.77 65 1.80 148 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- 67 1.74 146 1.74 156 1.80 73 1.80 142 1.85 63 1.85 9 2.56
8 0.167 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 0.324- 160 1.66 77 1.66 142 1.67 63 1.67 7 2.56
10 0.166 0.001 0.676- 79 1.66 98 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 1.85 99 1.85 95 1.92 174 1.93
12 0.167 0.500 0.352- 62 1.77 83 1.77 100 1.85 77 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- 73 1.77 96 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 1.76 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 83 1.85 162 1.85 19 2.56
18 0.167 0.500 0.600- 65 1.74 88 1.74 95 1.80 74 1.80 84 1.84 61 1.85 20 2.56
19 1.000 0.750 0.324- 97 1.66 180 1.66 162 1.67 83 1.67 17 2.56
20 0.167 0.500 0.676- 99 1.66 78 1.66 61 1.67 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 1.92
22 0.500 1.000 0.352- 103 1.77 122 1.77 120 1.85 137 1.85 116 1.92 133 1.92
23 0.333 0.250 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- 112 1.76 129 1.76 125 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 0.324- 117 1.66 80 1.66 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 0.751 0.648- 121 1.77 84 1.77 98 1.86 139 1.86 94 1.91 135 1.92
32 0.500 0.500 0.352- 123 1.77 102 1.77 140 1.85 117 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- 113 1.77 136 1.77 106 1.80 127 1.80 109 1.81 132 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- 132 1.77 109 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 0.600- 128 1.74 105 1.74 114 1.80 135 1.80 124 1.85 101 1.86 40 2.54
39 0.333 0.750 0.324- 100 1.66 137 1.66 82 1.67 123 1.67 37 2.56
40 0.500 0.500 0.676- 124 1.66 101 1.66 118 1.67 139 1.67 38 2.54
41 0.667 0.249 0.648- 104 1.77 141 1.77 159 1.86 118 1.86 155 1.91 114 1.92
42 0.833 1.000 0.352- 143 1.77 162 1.77 177 1.85 160 1.86 156 1.92 173 1.92
43 0.667 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 0.324- 157 1.66 120 1.66 143 1.67 102 1.67 47 2.56
50 0.834 0.999 0.676- 178 1.66 159 1.66 161 1.68 144 1.68 48 2.56
51 0.666 0.750 0.649- 124 1.76 161 1.77 138 1.85 179 1.85 134 1.92 175 1.92
52 0.833 0.500 0.352- 163 1.77 142 1.77 157 1.85 180 1.85 176 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 0.667 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 1.76 168 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 0.324- 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 1.67 141 1.68 58 2.56
61 0.099 0.398 0.642- 20 1.67 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 0.235 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 1.80
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 1.76 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 25 1.81 4 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 1.92
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 0.313- 9 1.66 12 1.86
78 0.258 0.363 0.687- 20 1.66 21 1.85
79 0.074 0.138 0.687- 10 1.66 1 1.85
80 0.242 0.112 0.313- 29 1.66 2 1.85
81 0.099 0.898 0.641- 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 0.268 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 1.91
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 0.313- 19 1.66 2 1.86
98 0.258 0.863 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 0.313- 39 1.66 12 1.85
101 0.432 0.398 0.642- 40 1.66 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 0.568 0.101 0.641- 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 0.153 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 36 1.81 43 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 1.76 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 0.152 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 0.313- 29 1.66 32 1.86
118 0.592 0.362 0.687- 40 1.67 41 1.86
119 0.409 0.137 0.687- 30 1.66 21 1.85
120 0.575 0.112 0.313- 49 1.66 22 1.85
121 0.432 0.899 0.641- 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 0.642- 40 1.66 51 1.76 38 1.85
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 1.76 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 0.313- 39 1.66 22 1.85
138 0.591 0.862 0.687- 30 1.66 51 1.85
139 0.408 0.638 0.687- 40 1.67 31 1.86
140 0.575 0.612 0.313- 59 1.67 32 1.85
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 0.102 0.641- 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 0.934 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 1.91
156 0.899 0.098 0.398- 44 1.77 7 1.80 42 1.92
157 0.758 0.387 0.313- 49 1.66 52 1.85
158 0.925 0.363 0.687- 60 1.66 1 1.85
159 0.742 0.136 0.687- 50 1.66 41 1.86
160 0.909 0.112 0.313- 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 0.641- 60 1.67 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 0.653 0.521- 55 1.76 56 1.81 53 1.81
172 0.898 0.597 0.480- 56 1.76 54 1.81 15 1.81
173 0.768 0.902 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 0.651 0.603- 53 1.77 58 1.80 51 1.92
176 0.899 0.598 0.398- 54 1.77 17 1.80 52 1.92
177 0.758 0.887 0.313- 59 1.66 42 1.85
178 0.926 0.862 0.687- 50 1.66 11 1.85
179 0.742 0.637 0.687- 60 1.66 51 1.85
180 0.909 0.612 0.313- 19 1.66 52 1.85
181 0.477 0.446 0.904-
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)
0.999759720 0.250079120 0.648684460
0.166677430 0.999927490 0.352095240
0.000034310 0.249809420 0.562868330
0.166674130 0.999889870 0.437872110
0.999953220 0.249881520 0.481020360
0.166738750 0.999960430 0.519736110
0.999973560 0.249894750 0.401071780
0.166528950 0.000300840 0.599649540
0.999981950 0.249904380 0.324414940
0.166121180 0.000694630 0.676287120
0.000162780 0.749714700 0.648682030
0.166672890 0.499908950 0.352095720
0.999885990 0.749981450 0.562868790
0.166673840 0.499863810 0.437869760
0.999948900 0.749906360 0.481020030
0.166665710 0.499929040 0.519727830
0.999981450 0.749897190 0.401071030
0.166547710 0.499993820 0.599652430
0.999982830 0.749906820 0.324413940
0.166502700 0.500044410 0.676285220
0.333299380 0.249994040 0.648858740
0.499969220 0.999901620 0.352110770
0.333433500 0.250376560 0.563036930
0.499962230 0.999880130 0.437894830
0.333400930 0.249986630 0.481088040
0.499966060 0.999899200 0.519748240
0.333334520 0.249912020 0.401103120
0.499966750 0.999908340 0.599694100
0.333320440 0.249927800 0.324433180
0.499975980 0.999865560 0.676314980
0.332482300 0.751135050 0.648412380
0.499975140 0.499903520 0.352147150
0.333374460 0.749822500 0.562870770
0.499961930 0.499882450 0.437986250
0.333332900 0.749912510 0.481035360
0.499962400 0.499884980 0.519973660
0.333319830 0.749875030 0.401085590
0.499988480 0.499945440 0.600155450
0.333318990 0.749900290 0.324429160
0.499952890 0.499914570 0.676325120
0.667441760 0.248737030 0.648416310
0.833287060 0.999883760 0.352096750
0.666563450 0.249970090 0.562875200
0.833260530 0.999896940 0.437874020
0.666594760 0.249874780 0.481037500
0.833182230 0.999841830 0.519740980
0.666619680 0.249917420 0.401087030
0.833357480 0.999474400 0.599658740
0.666646100 0.249883060 0.324432190
0.833771840 0.999081890 0.676284000
0.666489890 0.749592770 0.648876930
0.833292650 0.499900960 0.352098870
0.666465380 0.749413850 0.563052170
0.833257880 0.499928900 0.437869400
0.666527080 0.749793510 0.481093620
0.833262070 0.499860500 0.519729150
0.666609270 0.749888260 0.401104720
0.833355330 0.499793070 0.599655840
0.666642940 0.749860420 0.324438570
0.833443980 0.499760370 0.676283660
0.098624930 0.397777360 0.641500720
0.265213290 0.351804220 0.359177730
0.068140980 0.148066750 0.359168790
0.234506440 0.102706040 0.641561740
0.101620760 0.402422780 0.560694790
0.268230040 0.347368830 0.440023710
0.065120940 0.152498020 0.439992050
0.231841250 0.097622080 0.560742220
0.101776680 0.402806480 0.479622380
0.268513140 0.347200630 0.521128320
0.064894970 0.152805340 0.521057580
0.231588300 0.097090100 0.479642830
0.101016650 0.401616650 0.397872960
0.267951030 0.348867140 0.602945550
0.065652820 0.151648710 0.602761350
0.232316670 0.098236490 0.397884330
0.091423110 0.387423090 0.313443590
0.258137800 0.363071240 0.687359010
0.074389460 0.137691460 0.687159790
0.241861070 0.112438570 0.313441170
0.098562670 0.898224560 0.641407890
0.265206390 0.851793020 0.359168550
0.068135280 0.648061770 0.359168290
0.234158080 0.602563790 0.641401020
0.101608610 0.902483540 0.560684610
0.268212930 0.847351360 0.440004100
0.065106090 0.652485310 0.439991240
0.231679740 0.597666480 0.560703030
0.101778770 0.902822110 0.479623250
0.268488100 0.847046550 0.521087930
0.064806280 0.652808050 0.521062750
0.231542330 0.597098100 0.479632850
0.101013530 0.901631100 0.397872700
0.267675310 0.848400810 0.602827150
0.065453040 0.651595170 0.602780130
0.232307240 0.598224130 0.397883250
0.091419790 0.887425500 0.313444350
0.257644400 0.863469350 0.687249290
0.074956500 0.637202690 0.687205980
0.241860510 0.612415110 0.313442590
0.431775280 0.397773150 0.642330910
0.598592600 0.351783940 0.359203630
0.401371650 0.147995000 0.359189250
0.568414690 0.101213230 0.641445320
0.434923470 0.402653360 0.561061030
0.601476910 0.347311950 0.440033540
0.398484360 0.152515480 0.440032760
0.565190180 0.097231730 0.560755720
0.435088870 0.402842040 0.479737550
0.601655780 0.346989670 0.521134670
0.398317020 0.153015420 0.521149830
0.564883700 0.096983020 0.479650900
0.434306920 0.401617560 0.397919610
0.600968270 0.348187390 0.602984550
0.399182760 0.152400430 0.602960620
0.565644080 0.098176520 0.397890710
0.424850330 0.387346750 0.313473530
0.591956300 0.362127170 0.687072770
0.408662170 0.137314250 0.687347320
0.575111390 0.112471660 0.313468120
0.431511490 0.898661890 0.641430130
0.598577020 0.851790550 0.359190600
0.401358450 0.647996750 0.359201140
0.568023110 0.601876290 0.642328480
0.434738580 0.902582110 0.560753170
0.601454960 0.847286350 0.440034960
0.398459610 0.652489140 0.440032940
0.564982250 0.597129790 0.561058920
0.435046140 0.902818110 0.479650380
0.601605480 0.846782500 0.521153170
0.398271440 0.652804070 0.521133240
0.564832210 0.596949430 0.479740540
0.434294040 0.901606200 0.397889300
0.600704560 0.847372150 0.602972180
0.398946270 0.651615290 0.602980970
0.565629520 0.598169160 0.397921910
0.424845340 0.887318750 0.313464270
0.591268930 0.862454380 0.687357450
0.408061070 0.637923800 0.687069620
0.575104520 0.612440070 0.313480010
0.765818470 0.397207250 0.641394410
0.931831710 0.351743230 0.359167910
0.734749220 0.147993010 0.359173800
0.901350540 0.101571660 0.641412700
0.768242820 0.402130420 0.560704010
0.934830300 0.347328370 0.439992160
0.731723240 0.152446250 0.440005150
0.898308740 0.097302780 0.560688000
0.768383960 0.402697520 0.479633550
0.935113810 0.346998680 0.521064060
0.731440940 0.152751640 0.521090040
0.898146000 0.096973130 0.479625060
0.767645290 0.401567600 0.397884540
0.934485070 0.348208440 0.602779910
0.732245700 0.151413570 0.602829530
0.898938690 0.098170880 0.397874480
0.758095490 0.387376880 0.313447850
0.924973550 0.362618940 0.687216710
0.742278230 0.136350300 0.687258960
0.908545690 0.112381170 0.313447180
0.765370640 0.897056870 0.641565820
0.931828000 0.851739910 0.359168300
0.734742220 0.647984250 0.359182050
0.901307300 0.602012680 0.641498210
0.768067990 0.902157820 0.560748720
0.934820160 0.847316770 0.439992380
0.731702440 0.652427020 0.440025730
0.898292510 0.597392450 0.560698080
0.768343400 0.902703460 0.479645340
0.935024720 0.846993830 0.521058480
0.731393910 0.652585480 0.521134140
0.898144960 0.597000370 0.479623840
0.767636580 0.901556170 0.397886410
0.934272400 0.848144970 0.602763400
0.731919700 0.650875930 0.602958500
0.898933320 0.598182970 0.397874010
0.758094780 0.887357680 0.313445490
0.925515060 0.862093730 0.687159540
0.741818610 0.636722550 0.687363680
0.908541930 0.612383240 0.313448330
0.477154140 0.446012370 0.904408890
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)
0.99975972 0.25007912 0.64868446
0.16667743 0.99992749 0.35209524
0.00003431 0.24980942 0.56286833
0.16667413 0.99988987 0.43787211
0.99995322 0.24988152 0.48102036
0.16673875 0.99996043 0.51973611
0.99997356 0.24989475 0.40107178
0.16652895 0.00030084 0.59964954
0.99998195 0.24990438 0.32441494
0.16612118 0.00069463 0.67628712
0.00016278 0.74971470 0.64868203
0.16667289 0.49990895 0.35209572
0.99988599 0.74998145 0.56286879
0.16667384 0.49986381 0.43786976
0.99994890 0.74990636 0.48102003
0.16666571 0.49992904 0.51972783
0.99998145 0.74989719 0.40107103
0.16654771 0.49999382 0.59965243
0.99998283 0.74990682 0.32441394
0.16650270 0.50004441 0.67628522
0.33329938 0.24999404 0.64885874
0.49996922 0.99990162 0.35211077
0.33343350 0.25037656 0.56303693
0.49996223 0.99988013 0.43789483
0.33340093 0.24998663 0.48108804
0.49996606 0.99989920 0.51974824
0.33333452 0.24991202 0.40110312
0.49996675 0.99990834 0.59969410
0.33332044 0.24992780 0.32443318
0.49997598 0.99986556 0.67631498
0.33248230 0.75113505 0.64841238
0.49997514 0.49990352 0.35214715
0.33337446 0.74982250 0.56287077
0.49996193 0.49988245 0.43798625
0.33333290 0.74991251 0.48103536
0.49996240 0.49988498 0.51997366
0.33331983 0.74987503 0.40108559
0.49998848 0.49994544 0.60015545
0.33331899 0.74990029 0.32442916
0.49995289 0.49991457 0.67632512
0.66744176 0.24873703 0.64841631
0.83328706 0.99988376 0.35209675
0.66656345 0.24997009 0.56287520
0.83326053 0.99989694 0.43787402
0.66659476 0.24987478 0.48103750
0.83318223 0.99984183 0.51974098
0.66661968 0.24991742 0.40108703
0.83335748 0.99947440 0.59965874
0.66664610 0.24988306 0.32443219
0.83377184 0.99908189 0.67628400
0.66648989 0.74959277 0.64887693
0.83329265 0.49990096 0.35209887
0.66646538 0.74941385 0.56305217
0.83325788 0.49992890 0.43786940
0.66652708 0.74979351 0.48109362
0.83326207 0.49986050 0.51972915
0.66660927 0.74988826 0.40110472
0.83335533 0.49979307 0.59965584
0.66664294 0.74986042 0.32443857
0.83344398 0.49976037 0.67628366
0.09862493 0.39777736 0.64150072
0.26521329 0.35180422 0.35917773
0.06814098 0.14806675 0.35916879
0.23450644 0.10270604 0.64156174
0.10162076 0.40242278 0.56069479
0.26823004 0.34736883 0.44002371
0.06512094 0.15249802 0.43999205
0.23184125 0.09762208 0.56074222
0.10177668 0.40280648 0.47962238
0.26851314 0.34720063 0.52112832
0.06489497 0.15280534 0.52105758
0.23158830 0.09709010 0.47964283
0.10101665 0.40161665 0.39787296
0.26795103 0.34886714 0.60294555
0.06565282 0.15164871 0.60276135
0.23231667 0.09823649 0.39788433
0.09142311 0.38742309 0.31344359
0.25813780 0.36307124 0.68735901
0.07438946 0.13769146 0.68715979
0.24186107 0.11243857 0.31344117
0.09856267 0.89822456 0.64140789
0.26520639 0.85179302 0.35916855
0.06813528 0.64806177 0.35916829
0.23415808 0.60256379 0.64140102
0.10160861 0.90248354 0.56068461
0.26821293 0.84735136 0.44000410
0.06510609 0.65248531 0.43999124
0.23167974 0.59766648 0.56070303
0.10177877 0.90282211 0.47962325
0.26848810 0.84704655 0.52108793
0.06480628 0.65280805 0.52106275
0.23154233 0.59709810 0.47963285
0.10101353 0.90163110 0.39787270
0.26767531 0.84840081 0.60282715
0.06545304 0.65159517 0.60278013
0.23230724 0.59822413 0.39788325
0.09141979 0.88742550 0.31344435
0.25764440 0.86346935 0.68724929
0.07495650 0.63720269 0.68720598
0.24186051 0.61241511 0.31344259
0.43177528 0.39777315 0.64233091
0.59859260 0.35178394 0.35920363
0.40137165 0.14799500 0.35918925
0.56841469 0.10121323 0.64144532
0.43492347 0.40265336 0.56106103
0.60147691 0.34731195 0.44003354
0.39848436 0.15251548 0.44003276
0.56519018 0.09723173 0.56075572
0.43508887 0.40284204 0.47973755
0.60165578 0.34698967 0.52113467
0.39831702 0.15301542 0.52114983
0.56488370 0.09698302 0.47965090
0.43430692 0.40161756 0.39791961
0.60096827 0.34818739 0.60298455
0.39918276 0.15240043 0.60296062
0.56564408 0.09817652 0.39789071
0.42485033 0.38734675 0.31347353
0.59195630 0.36212717 0.68707277
0.40866217 0.13731425 0.68734732
0.57511139 0.11247166 0.31346812
0.43151149 0.89866189 0.64143013
0.59857702 0.85179055 0.35919060
0.40135845 0.64799675 0.35920114
0.56802311 0.60187629 0.64232848
0.43473858 0.90258211 0.56075317
0.60145496 0.84728635 0.44003496
0.39845961 0.65248914 0.44003294
0.56498225 0.59712979 0.56105892
0.43504614 0.90281811 0.47965038
0.60160548 0.84678250 0.52115317
0.39827144 0.65280407 0.52113324
0.56483221 0.59694943 0.47974054
0.43429404 0.90160620 0.39788930
0.60070456 0.84737215 0.60297218
0.39894627 0.65161529 0.60298097
0.56562952 0.59816916 0.39792191
0.42484534 0.88731875 0.31346427
0.59126893 0.86245438 0.68735745
0.40806107 0.63792380 0.68706962
0.57510452 0.61244007 0.31348001
0.76581847 0.39720725 0.64139441
0.93183171 0.35174323 0.35916791
0.73474922 0.14799301 0.35917380
0.90135054 0.10157166 0.64141270
0.76824282 0.40213042 0.56070401
0.93483030 0.34732837 0.43999216
0.73172324 0.15244625 0.44000515
0.89830874 0.09730278 0.56068800
0.76838396 0.40269752 0.47963355
0.93511381 0.34699868 0.52106406
0.73144094 0.15275164 0.52109004
0.89814600 0.09697313 0.47962506
0.76764529 0.40156760 0.39788454
0.93448507 0.34820844 0.60277991
0.73224570 0.15141357 0.60282953
0.89893869 0.09817088 0.39787448
0.75809549 0.38737688 0.31344785
0.92497355 0.36261894 0.68721671
0.74227823 0.13635030 0.68725896
0.90854569 0.11238117 0.31344718
0.76537064 0.89705687 0.64156582
0.93182800 0.85173991 0.35916830
0.73474222 0.64798425 0.35918205
0.90130730 0.60201268 0.64149821
0.76806799 0.90215782 0.56074872
0.93482016 0.84731677 0.43999238
0.73170244 0.65242702 0.44002573
0.89829251 0.59739245 0.56069808
0.76834340 0.90270346 0.47964534
0.93502472 0.84699383 0.52105848
0.73139391 0.65258548 0.52113414
0.89814496 0.59700037 0.47962384
0.76763658 0.90155617 0.39788641
0.93427240 0.84814497 0.60276340
0.73191970 0.65087593 0.60295850
0.89893332 0.59818297 0.39787401
0.75809478 0.88735768 0.31344549
0.92551506 0.86209373 0.68715954
0.74181861 0.63672255 0.68736368
0.90854193 0.61238324 0.31344833
0.47715414 0.44601237 0.90440889
position of ions in cartesian coordinates (Angst):
12.53920636 2.09103156 21.65967142
2.09050500 8.36087371 11.75651288
0.00043032 2.08877647 18.79425797
2.09046361 8.36055915 14.62061543
12.54163327 2.08937933 16.06134197
2.09127409 8.36114914 17.35406667
12.54188838 2.08948995 13.39184689
2.08864273 0.00251547 20.02238809
12.54199361 2.08957048 10.83226351
2.08352839 0.00580813 22.58132838
0.00204162 6.26872447 21.65959028
2.09044805 4.17997869 11.75652891
12.54079006 6.27095489 18.79427333
2.09045997 4.17960125 14.62053697
12.54157909 6.27032703 16.06133095
2.09035800 4.18014667 17.35379020
12.54198734 6.27025036 13.39182185
2.08887802 4.18068833 20.02248459
12.54200465 6.27033088 10.83223012
2.08831349 4.18111133 22.58126494
4.18031415 2.09032017 21.66549066
6.27072395 8.36065740 11.75703143
4.18199631 2.09351860 18.79988755
6.27063628 8.36047771 14.62137406
4.18158781 2.09025821 16.06360182
6.27068432 8.36063716 17.35447170
4.18075488 2.08963436 13.39289334
6.27069297 8.36071359 20.02387595
4.18057829 2.08976630 10.83287255
6.27080874 8.36035588 22.58225863
4.17006615 6.28060070 21.65058663
6.27079820 4.17993328 11.75824616
4.18125582 6.26962584 18.79433944
6.27063252 4.17975711 14.62442659
4.18073457 6.27037845 16.06184283
6.27063841 4.17977826 17.36199850
4.18057064 6.27006507 13.39230801
6.27096551 4.18028380 20.03928050
4.18056010 6.27027628 10.83273832
6.27051914 4.18002568 22.58259721
8.37120139 2.07980970 21.65071785
10.45126963 8.36050806 11.75656330
8.36018543 2.09011991 18.79448736
10.45093688 8.36061827 14.62067921
8.36057813 2.08932298 16.06191428
10.44995483 8.36015746 17.35422928
8.36089068 2.08967951 13.39235609
10.45215285 8.35708521 20.02269528
8.36122205 2.08939221 10.83283949
10.45734985 8.35380324 22.58122420
8.35926283 6.26770495 21.66609802
10.45133974 4.17991188 11.75663408
8.35895542 6.26620892 18.80039641
10.45090365 4.18014550 14.62052495
8.35972927 6.26938344 16.06378814
10.45095620 4.17957357 17.35383428
8.36076012 6.27017569 13.39294677
10.45212589 4.17900976 20.02259845
8.36118241 6.26994290 10.83305252
10.45323775 4.17873634 22.58121285
1.23697557 3.32600744 21.41980527
3.32636343 2.94160395 11.99299828
0.85463916 1.23805717 11.99269977
2.94123136 0.85877450 21.42184273
1.27454993 3.36485003 18.72168314
3.36420017 2.90451752 14.69245768
0.81676116 1.27510914 14.69140055
2.90780396 0.81626507 18.72326684
1.27650551 3.36805833 16.01466321
3.36775087 2.90311112 17.40055277
0.81392699 1.27767879 17.39819075
2.90463141 0.81181693 16.01534604
1.26697305 3.35810959 13.28503782
3.36070077 2.91704561 20.13244236
0.82343211 1.26800766 20.12629189
2.91376678 0.82140245 13.28541746
1.14664876 3.23943042 10.46592849
3.23762108 3.03581291 22.95102045
0.93300897 1.15130439 22.94436846
3.03347475 0.94015285 10.46584768
1.23619469 7.51048669 21.41670566
3.32627689 7.12225030 11.99269176
0.85456767 5.41875553 11.99268308
2.93686215 5.03832508 21.41647627
1.27439754 7.54609807 18.72134323
3.36398557 7.08511145 14.69180290
0.81657490 5.45574287 14.69137350
2.90577827 4.99737632 18.72195828
1.27653172 7.54892902 16.01469226
3.36743682 7.08256279 17.39920415
0.81281462 5.45844145 17.39836338
2.90405484 4.99262382 16.01501281
1.26693392 7.53897041 13.28502913
3.35724263 7.09388640 20.12848896
0.82092643 5.44829998 20.12691896
2.91364851 5.00203910 13.28538140
1.14660712 7.42019057 10.46595386
3.23143275 7.21988170 22.94735688
0.94012091 5.32795755 22.94591075
3.03346773 5.12069669 10.46589510
5.41542055 3.32597224 21.44752543
7.50768008 2.94143438 11.99386309
5.03409154 1.23745723 11.99338294
7.12918209 0.84629240 21.41795545
5.45490584 3.36677802 18.73391195
7.54385573 2.90404192 14.69278591
4.99787851 1.27525514 14.69275986
7.08873958 0.81300117 18.72371760
5.45698033 3.36835566 16.01850876
7.54609916 2.90134719 17.40076480
4.99577969 1.27943537 17.40127100
7.08489564 0.81092158 16.01561550
5.44717294 3.35811720 13.28659547
7.53747626 2.91136190 20.13374457
5.00663800 1.27429315 20.13294555
7.09443249 0.82090101 13.28563049
5.32856631 3.23879210 10.46692819
7.42444614 3.02791909 22.94146285
5.12553084 1.14815036 22.95063012
7.21317358 0.94042954 10.46674755
5.41211204 7.51414342 21.41744826
7.50748467 7.12222965 11.99342801
5.03392598 5.41821187 11.99377994
7.12427081 5.03257656 21.44744430
5.45258691 7.54692226 18.72363246
7.54358043 7.08456787 14.69283332
4.99756809 5.45577489 14.69276587
7.08613168 4.99288880 18.73384150
5.45644440 7.54889557 16.01559814
7.54546828 7.08035494 17.40138252
4.99520802 5.45840818 17.40071705
7.08424984 4.99138072 16.01860859
5.44701139 7.53876221 13.28558341
7.53416875 7.08528528 20.13333154
5.00367189 5.44846822 20.13362504
7.09424988 5.00157947 13.28667226
5.32850372 7.41929798 10.46661899
7.41582500 7.21139505 22.95096836
5.11799171 5.33398710 22.94135767
7.21308741 5.12090540 10.46714456
9.60506373 3.32124048 21.41625556
11.68723831 2.94109398 11.99267039
9.21538636 1.23744059 11.99286706
11.30493677 0.84928940 21.41686626
9.63547046 3.36240546 18.72199100
11.72484729 2.90417922 14.69140422
9.17743386 1.27467627 14.69183796
11.26678585 0.81359525 18.72145642
9.63724067 3.36714726 16.01503618
11.72840313 2.90142252 17.39840712
9.17389319 1.27722978 17.39927460
11.26474472 0.81083889 16.01475270
9.62797611 3.35769946 13.28542447
11.72051733 2.91153791 20.12691161
9.18398666 1.26604154 20.12856843
11.27468682 0.82085385 13.28508857
9.50820042 3.23904403 10.46607073
11.60122176 3.03203101 22.94626903
9.30981686 1.14009031 22.94767976
11.39517992 0.93967291 10.46604836
9.59944695 7.50072308 21.42197896
11.68719178 7.12180622 11.99268341
9.21529857 5.41810735 11.99314253
11.30439444 5.03371698 21.41972146
9.63327771 7.54337457 18.72348387
11.72472011 7.08482223 14.69141157
9.17717298 5.45525548 14.69252513
11.26658228 4.99508502 18.72179300
9.63673196 7.54793693 16.01542985
11.72728574 7.08212197 17.39822081
9.17330333 5.45658044 17.40074710
11.26473168 4.99180665 16.01471196
9.62786687 7.53834388 13.28548691
11.71784998 7.09174720 20.12636034
9.17989790 5.44228607 20.13287476
11.27461946 5.00169494 13.28507288
9.50819151 7.41962349 10.46599193
11.60801350 7.20837948 22.94436011
9.30405221 5.32394287 22.95117638
11.39513277 5.12043021 10.46608676
5.98457220 3.72932351 30.19834850
--------------------------------------------------------------------------------------------------------
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 1456918. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 20279. 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 2099 (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 0.0825: real time 0.0825
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.9433: real time 0.9429
SETDIJ: cpu time 0.0885: real time 0.0884
EDDAV: cpu time 97.9602: real time 97.9495
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 98.9973: real time 98.9862
eigenvalue-minimisations : 4944
total energy-change (2. order) : 0.8180537E+04 (-0.4204678E+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 = 716084.95090819
-Hartree energ DENC = -769448.82473494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15860514
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = 0.00407967
eigenvalues EBANDS = -1842.21162818
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8180.53685451 eV
energy without entropy = 8180.53277484 energy(sigma->0) = 8180.53549462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 115.0346: real time 115.0329
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 115.0383: real time 115.0366
eigenvalue-minimisations : 6008
total energy-change (2. order) :-0.8651811E+04 (-0.8391608E+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 = 716084.95090819
-Hartree energ DENC = -769448.82473494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15860514
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.01323267
eigenvalues EBANDS = -10494.00482804
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471.27365769 eV
energy without entropy = -471.26042502 energy(sigma->0) = -471.26924680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 104.4513: real time 104.4498
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 104.4548: real time 104.4533
eigenvalue-minimisations : 5328
total energy-change (2. order) :-0.1013001E+04 (-0.1006396E+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 = 716084.95090819
-Hartree energ DENC = -769448.82473494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15860514
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08101808
eigenvalues EBANDS = -11506.93758496
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484.27420001 eV
energy without entropy = -1484.19318194 energy(sigma->0) = -1484.24719399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 105.3348: real time 105.3338
DOS: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 105.3386: real time 105.3376
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.2548564E+02 (-0.2538022E+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 = 716084.95090819
-Hartree energ DENC = -769448.82473494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15860514
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08190929
eigenvalues EBANDS = -11532.42233807
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1509.75984434 eV
energy without entropy = -1509.67793505 energy(sigma->0) = -1509.73254124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 106.2342: real time 106.2323
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.2180: real time 1.2203
MIXING: cpu time 0.0278: real time 0.0278
--------------------------------------------
LOOP: cpu time 107.4838: real time 107.4842
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.7732643E+00 (-0.7714971E+00)
number of electron 966.9999240 magnetization
augmentation part 87.0602643 magnetization
Broyden mixing:
rms(total) = 0.93932E+01 rms(broyden)= 0.93868E+01
rms(prec ) = 0.95757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -769448.82473494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.15860514
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08194659
eigenvalues EBANDS = -11533.19556510
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1510.53310867 eV
energy without entropy = -1510.45116208 energy(sigma->0) = -1510.50579314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.7622: real time 0.7620
SETDIJ: cpu time 0.0828: real time 0.0828
EDDAV: cpu time 100.9908: real time 100.9947
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.1889: real time 1.1909
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 103.0560: real time 103.0616
eigenvalue-minimisations : 5080
total energy-change (2. order) : 0.1486131E+03 (-0.6323326E+02)
number of electron 966.9999392 magnetization
augmentation part 72.1510327 magnetization
Broyden mixing:
rms(total) = 0.42981E+01 rms(broyden)= 0.42951E+01
rms(prec ) = 0.43236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771332.11645760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3040.49708229
PAW double counting = 73710.65619263 -72907.46695370
entropy T*S EENTRO = 0.07734967
eigenvalues EBANDS = -9587.32287080
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1361.91997486 eV
energy without entropy = -1361.99732453 energy(sigma->0) = -1361.94575808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.7900: real time 0.7898
SETDIJ: cpu time 0.0883: real time 0.0882
EDDAV: cpu time 105.3504: real time 105.3496
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.3853: real time 1.3876
MIXING: cpu time 0.0285: real time 0.0285
--------------------------------------------
LOOP: cpu time 107.6462: real time 107.6475
eigenvalue-minimisations : 5304
total energy-change (2. order) : 0.1365649E+01 (-0.2809965E+01)
number of electron 966.9999386 magnetization
augmentation part 70.7682685 magnetization
Broyden mixing:
rms(total) = 0.19938E+01 rms(broyden)= 0.19931E+01
rms(prec ) = 0.20324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
0.9909 1.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771385.88746482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.46782042
PAW double counting = 99215.11109242 -98411.58730280
entropy T*S EENTRO = -0.09468086
eigenvalues EBANDS = -9547.31947321
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1360.55432620 eV
energy without entropy = -1360.45964535 energy(sigma->0) = -1360.52276592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7623: real time 0.7621
SETDIJ: cpu time 0.0829: real time 0.0829
EDDAV: cpu time 107.1189: real time 107.1133
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.2073: real time 1.2099
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 109.2060: real time 109.2028
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.1573507E+01 (-0.4300720E+01)
number of electron 966.9999395 magnetization
augmentation part 71.1146541 magnetization
Broyden mixing:
rms(total) = 0.13867E+01 rms(broyden)= 0.13860E+01
rms(prec ) = 0.14318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
1.5291 1.2006 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771710.89754737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3057.96744369
PAW double counting = 109433.55188883 -108629.02473881
entropy T*S EENTRO = 0.06796987
eigenvalues EBANDS = -9227.54853213
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1362.12783328 eV
energy without entropy = -1362.19580315 energy(sigma->0) = -1362.15048990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7785: real time 0.7783
SETDIJ: cpu time 0.0829: real time 0.0828
EDDAV: cpu time 102.3451: real time 102.3334
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.4537: real time 1.4553
MIXING: cpu time 0.0307: real time 0.0307
--------------------------------------------
LOOP: cpu time 104.6950: real time 104.6847
eigenvalue-minimisations : 5144
total energy-change (2. order) : 0.3349476E+01 (-0.4894517E+00)
number of electron 966.9999389 magnetization
augmentation part 70.9951349 magnetization
Broyden mixing:
rms(total) = 0.47052E+00 rms(broyden)= 0.47018E+00
rms(prec ) = 0.47968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
2.5209 1.2491 1.0744 0.5499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771634.31871318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3061.21054061
PAW double counting = 115195.15277346 -114391.22527157
entropy T*S EENTRO = 0.03458253
eigenvalues EBANDS = -9303.38795201
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.77835752 eV
energy without entropy = -1358.81294004 energy(sigma->0) = -1358.78988503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.8229: real time 0.8226
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 105.2261: real time 105.2161
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.3012: real time 1.3031
MIXING: cpu time 0.0324: real time 0.0324
--------------------------------------------
LOOP: cpu time 107.4696: real time 107.4612
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.4404821E+00 (-0.6943428E+00)
number of electron 966.9999399 magnetization
augmentation part 70.9393374 magnetization
Broyden mixing:
rms(total) = 0.39156E+00 rms(broyden)= 0.39067E+00
rms(prec ) = 0.41098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.5474 1.3021 1.0874 0.5479 0.5479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771654.25242762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.15519764
PAW double counting = 120221.48969467 -119417.94639200
entropy T*S EENTRO = -0.08534273
eigenvalues EBANDS = -9287.33525219
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.21883958 eV
energy without entropy = -1359.13349685 energy(sigma->0) = -1359.19039201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7803: real time 0.7801
SETDIJ: cpu time 0.0832: real time 0.0832
EDDAV: cpu time 109.7347: real time 109.7280
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2687: real time 1.2704
MIXING: cpu time 0.0345: real time 0.0345
--------------------------------------------
LOOP: cpu time 111.9053: real time 111.9001
eigenvalue-minimisations : 5608
total energy-change (2. order) : 0.2830403E+00 (-0.2753438E-01)
number of electron 966.9999387 magnetization
augmentation part 70.9450997 magnetization
Broyden mixing:
rms(total) = 0.28920E+00 rms(broyden)= 0.28731E+00
rms(prec ) = 0.30579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
2.5532 1.3297 1.0904 0.5159 0.5159 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771714.09943998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.38381040
PAW double counting = 119849.16297989 -119045.66358067
entropy T*S EENTRO = -0.08375225
eigenvalues EBANDS = -9227.39149931
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.93579928 eV
energy without entropy = -1358.85204702 energy(sigma->0) = -1358.90788186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7772: real time 0.7770
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 105.7607: real time 105.7562
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2689: real time 1.2706
MIXING: cpu time 0.0372: real time 0.0372
--------------------------------------------
LOOP: cpu time 107.9311: real time 107.9280
eigenvalue-minimisations : 5336
total energy-change (2. order) : 0.1038080E+00 (-0.1604602E-01)
number of electron 966.9999395 magnetization
augmentation part 70.9243046 magnetization
Broyden mixing:
rms(total) = 0.17558E+00 rms(broyden)= 0.17421E+00
rms(prec ) = 0.18498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.5968 1.5367 1.0650 0.8598 0.8598 0.5780 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771746.03608214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.46188917
PAW double counting = 119668.92849596 -118865.44948285
entropy T*S EENTRO = -0.05441742
eigenvalues EBANDS = -9195.43807668
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.83199132 eV
energy without entropy = -1358.77757390 energy(sigma->0) = -1358.81385218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7744: real time 0.7742
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 135.4282: real time 135.4086
DOS: cpu time 0.0037: real time 0.0036
CHARGE: cpu time 1.2630: real time 1.2648
MIXING: cpu time 0.0377: real time 0.0377
--------------------------------------------
LOOP: cpu time 137.5905: real time 137.5723
eigenvalue-minimisations : 7256
total energy-change (2. order) :-0.3233715E+00 (-0.1011353E+00)
number of electron 966.9999391 magnetization
augmentation part 70.9902153 magnetization
Broyden mixing:
rms(total) = 0.60942E+00 rms(broyden)= 0.60902E+00
rms(prec ) = 0.66175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.5739 1.7728 1.0442 0.7887 0.7887 0.6617 0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771810.09099592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.59329755
PAW double counting = 119070.02654831 -118266.57021228
entropy T*S EENTRO = 0.08083738
eigenvalues EBANDS = -9131.95052050
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.15536281 eV
energy without entropy = -1359.23620019 energy(sigma->0) = -1359.18230860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7795: real time 0.7793
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 101.9695: real time 101.9699
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.2843: real time 1.2868
MIXING: cpu time 0.0397: real time 0.0397
--------------------------------------------
LOOP: cpu time 104.1602: real time 104.1628
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.3205912E+00 ( 0.1258465E-01)
number of electron 966.9999391 magnetization
augmentation part 70.9392098 magnetization
Broyden mixing:
rms(total) = 0.65971E-01 rms(broyden)= 0.65041E-01
rms(prec ) = 0.72871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.5750 2.0410 1.0572 0.8347 0.8347 0.7390 0.7390 0.2664 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771786.59079442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.69336205
PAW double counting = 118777.59987812 -117974.18619719
entropy T*S EENTRO = -0.01349572
eigenvalues EBANDS = -9155.09320706
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.83477157 eV
energy without entropy = -1358.82127585 energy(sigma->0) = -1358.83027300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7799: real time 0.7797
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 105.1879: real time 105.1909
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 1.2612: real time 1.2634
MIXING: cpu time 0.0413: real time 0.0413
--------------------------------------------
LOOP: cpu time 107.3575: real time 107.3626
eigenvalue-minimisations : 5312
total energy-change (2. order) :-0.1294193E-01 (-0.6474403E-03)
number of electron 966.9999391 magnetization
augmentation part 70.9473734 magnetization
Broyden mixing:
rms(total) = 0.16659E+00 rms(broyden)= 0.16658E+00
rms(prec ) = 0.18282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.5994 2.2880 0.8237 0.8237 1.0471 1.0471 0.9676 0.6388 0.2715 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771798.07347756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.76619442
PAW double counting = 118484.02217018 -117680.60879654
entropy T*S EENTRO = 0.01251443
eigenvalues EBANDS = -9143.72200108
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84771350 eV
energy without entropy = -1358.86022793 energy(sigma->0) = -1358.85188498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7834: real time 0.7833
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 108.6284: real time 108.6249
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2673: real time 1.2689
MIXING: cpu time 0.0438: real time 0.0438
--------------------------------------------
LOOP: cpu time 110.8099: real time 110.8079
eigenvalue-minimisations : 5544
total energy-change (2. order) : 0.4577032E-02 (-0.1142181E-01)
number of electron 966.9999393 magnetization
augmentation part 70.9307610 magnetization
Broyden mixing:
rms(total) = 0.76197E-01 rms(broyden)= 0.75852E-01
rms(prec ) = 0.82796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.6216 2.4285 1.1125 1.1125 0.8021 0.8021 0.7385 0.7385 0.4451 0.2752
0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771793.58694390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.81514167
PAW double counting = 118343.86329736 -117540.44313183
entropy T*S EENTRO = -0.04708931
eigenvalues EBANDS = -9148.20009310
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84313647 eV
energy without entropy = -1358.79604716 energy(sigma->0) = -1358.82744003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7940: real time 0.7938
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 104.7758: real time 104.7668
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2766: real time 1.2785
MIXING: cpu time 0.0462: real time 0.0462
--------------------------------------------
LOOP: cpu time 106.9799: real time 106.9725
eigenvalue-minimisations : 5280
total energy-change (2. order) :-0.8791186E-03 (-0.1286135E-03)
number of electron 966.9999392 magnetization
augmentation part 70.9325750 magnetization
Broyden mixing:
rms(total) = 0.58592E-01 rms(broyden)= 0.58529E-01
rms(prec ) = 0.63892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
2.6238 2.6238 0.9435 0.9435 1.1244 1.1244 0.8501 0.8501 0.6418 0.2227
0.2734 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771798.69268083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.83003959
PAW double counting = 118304.87479459 -117501.45498098
entropy T*S EENTRO = -0.04449428
eigenvalues EBANDS = -9143.11237632
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84401559 eV
energy without entropy = -1358.79952131 energy(sigma->0) = -1358.82918416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7814: real time 0.7811
SETDIJ: cpu time 0.0830: real time 0.0831
EDDAV: cpu time 132.0996: real time 132.0844
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2737: real time 1.2755
MIXING: cpu time 0.0481: real time 0.0481
--------------------------------------------
LOOP: cpu time 134.2898: real time 134.2761
eigenvalue-minimisations : 7024
total energy-change (2. order) :-0.2093768E-02 (-0.2192700E-03)
number of electron 966.9999392 magnetization
augmentation part 70.9400504 magnetization
Broyden mixing:
rms(total) = 0.37624E-01 rms(broyden)= 0.37512E-01
rms(prec ) = 0.42100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.9308 2.6180 1.5555 0.9548 0.9548 1.0802 0.8802 0.8802 0.6473 0.6473
0.2225 0.2736 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771810.30967377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.84613923
PAW double counting = 118276.73987434 -117473.32137239
entropy T*S EENTRO = -0.02494334
eigenvalues EBANDS = -9131.53181607
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84610936 eV
energy without entropy = -1358.82116602 energy(sigma->0) = -1358.83779491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7811: real time 0.7808
SETDIJ: cpu time 0.0832: real time 0.0832
EDDAV: cpu time 101.5358: real time 101.5258
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2671: real time 1.2689
MIXING: cpu time 0.0512: real time 0.0512
--------------------------------------------
LOOP: cpu time 103.7222: real time 103.7138
eigenvalue-minimisations : 5088
total energy-change (2. order) :-0.3960331E-02 (-0.2188440E-03)
number of electron 966.9999391 magnetization
augmentation part 70.9397826 magnetization
Broyden mixing:
rms(total) = 0.20472E-01 rms(broyden)= 0.20460E-01
rms(prec ) = 0.23015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
3.2852 2.6260 2.0351 0.8613 0.8613 1.0519 0.9114 0.9114 0.7688 0.7688
0.6279 0.2226 0.2735 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771816.19556835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.86770331
PAW double counting = 118297.33821589 -117493.91218990
entropy T*S EENTRO = -0.03154453
eigenvalues EBANDS = -9125.67236876
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85006969 eV
energy without entropy = -1358.81852515 energy(sigma->0) = -1358.83955484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7787: real time 0.7785
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 102.7802: real time 102.7754
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2693: real time 1.2714
MIXING: cpu time 0.0536: real time 0.0536
--------------------------------------------
LOOP: cpu time 104.9688: real time 104.9659
eigenvalue-minimisations : 5144
total energy-change (2. order) :-0.2968487E-02 (-0.6448251E-04)
number of electron 966.9999392 magnetization
augmentation part 70.9374644 magnetization
Broyden mixing:
rms(total) = 0.73030E-02 rms(broyden)= 0.72610E-02
rms(prec ) = 0.83075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
3.6637 2.6408 2.2564 0.9312 0.9312 1.0341 0.9428 0.9428 0.7766 0.7766
0.6488 0.6488 0.2225 0.2735 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771818.07313168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.87792574
PAW double counting = 118340.58577589 -117537.15600751
entropy T*S EENTRO = -0.03731698
eigenvalues EBANDS = -9123.80596628
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85303817 eV
energy without entropy = -1358.81572119 energy(sigma->0) = -1358.84059918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7811: real time 0.7809
SETDIJ: cpu time 0.0834: real time 0.0834
EDDAV: cpu time 101.8510: real time 101.8438
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.3865: real time 1.3883
MIXING: cpu time 0.0555: real time 0.0555
--------------------------------------------
LOOP: cpu time 104.1616: real time 104.1559
eigenvalue-minimisations : 5088
total energy-change (2. order) :-0.2782293E-02 (-0.4326197E-04)
number of electron 966.9999391 magnetization
augmentation part 70.9359671 magnetization
Broyden mixing:
rms(total) = 0.18592E-01 rms(broyden)= 0.18561E-01
rms(prec ) = 0.20220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
4.3224 2.6669 2.4028 0.9590 0.9590 0.7938 0.7938 1.0762 1.0762 0.8781
0.8781 0.6507 0.2226 0.2735 0.3228 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771819.53389223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.88509996
PAW double counting = 118371.47835219 -117568.04746580
entropy T*S EENTRO = -0.04048389
eigenvalues EBANDS = -9122.35311334
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85582047 eV
energy without entropy = -1358.81533658 energy(sigma->0) = -1358.84232584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7731: real time 0.7729
SETDIJ: cpu time 0.0844: real time 0.0844
EDDAV: cpu time 92.3512: real time 92.3551
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2545: real time 1.2567
MIXING: cpu time 0.0593: real time 0.0593
--------------------------------------------
LOOP: cpu time 94.5265: real time 94.5324
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1571294E-02 (-0.1703655E-04)
number of electron 966.9999392 magnetization
augmentation part 70.9357376 magnetization
Broyden mixing:
rms(total) = 0.15265E-01 rms(broyden)= 0.15251E-01
rms(prec ) = 0.16675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
5.0474 2.6970 2.3839 1.7517 0.9269 0.9269 0.7995 0.7995 0.9801 0.9801
0.8576 0.8576 0.6361 0.2225 0.2735 0.3230 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 716084.95090819
-Hartree energ DENC = -771821.09261738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.88939789
PAW double counting = 118385.43808829 -117582.00752329
entropy T*S EENTRO = -0.03999260
eigenvalues EBANDS = -9120.80042731
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85739176 eV
energy without entropy = -1358.81739916 energy(sigma->0) = -1358.84406089
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----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7849: real time 0.7847
SETDIJ: cpu time 0.0832: real time 0.0832