vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.01.24 14:43:17
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.999 0.250 0.649- 61 1.77 144 1.77 79 1.84 158 1.84 154 1.92 75 1.94
2 0.167 1.000 0.353- 82 1.77 63 1.77 80 1.86 97 1.86 93 1.92 76 1.92
3 0.000 0.250 0.563- 75 1.76 154 1.76 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 0.482- 150 1.76 71 1.76 67 1.79 146 1.79 152 1.81 69 1.81
6 0.167 1.000 0.520- 72 1.76 89 1.77 85 1.79 68 1.79 90 1.81 71 1.81
7 1.000 0.250 0.402- 146 1.74 67 1.74 73 1.80 156 1.80 142 1.85 63 1.85 9 2.56
8 0.166 0.001 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 1.66 142 1.67 63 1.67 7 2.56
10 0.165 0.002 0.677- 98 1.66 79 1.66 64 1.68 81 1.68 8 2.56
11 0.000 0.749 0.649- 164 1.77 81 1.77 178 1.84 99 1.84 95 1.92 174 1.94
12 0.167 0.500 0.353- 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 1.76 95 1.76 168 1.81 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 0.482- 91 1.76 170 1.76 166 1.79 87 1.79 172 1.81 89 1.81
16 0.167 0.500 0.520- 92 1.77 69 1.77 65 1.79 88 1.79 70 1.81 91 1.81
17 1.000 0.750 0.402- 87 1.74 166 1.74 93 1.80 176 1.80 162 1.85 83 1.85 19 2.56
18 0.166 0.500 0.600- 65 1.74 88 1.74 74 1.79 95 1.80 84 1.83 61 1.84 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 0.677- 78 1.66 99 1.66 61 1.68 84 1.68 18 2.56
21 0.333 0.250 0.650- 101 1.75 64 1.77 119 1.85 78 1.85 115 1.93 74 1.94
22 0.500 1.000 0.353- 103 1.77 122 1.77 120 1.86 137 1.86 116 1.92 133 1.92
23 0.334 0.251 0.564- 115 1.76 74 1.77 105 1.80 68 1.81 70 1.81 111 1.82
24 0.500 1.000 0.439- 116 1.77 133 1.77 107 1.80 126 1.80 112 1.81 129 1.81
25 0.333 0.250 0.482- 111 1.76 70 1.76 107 1.79 66 1.79 109 1.80 72 1.81
26 0.500 1.000 0.520- 129 1.77 112 1.77 125 1.79 108 1.79 130 1.81 111 1.81
27 0.333 0.250 0.402- 66 1.74 107 1.74 113 1.80 76 1.80 103 1.85 62 1.85 29 2.56
28 0.500 1.000 0.600- 108 1.74 125 1.74 134 1.80 115 1.80 121 1.83 104 1.83 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 0.677- 119 1.66 138 1.66 104 1.68 121 1.68 28 2.56
31 0.331 0.753 0.649- 121 1.77 84 1.77 98 1.86 139 1.87 94 1.89 135 1.92
32 0.500 0.500 0.353- 123 1.77 102 1.77 140 1.86 117 1.86 136 1.92 113 1.92
33 0.334 0.750 0.563- 94 1.77 135 1.77 88 1.80 131 1.80 125 1.80 90 1.81
34 0.500 0.500 0.439- 136 1.77 113 1.77 127 1.80 106 1.80 132 1.81 109 1.81
35 0.333 0.750 0.482- 90 1.76 131 1.77 127 1.79 86 1.79 129 1.81 92 1.81
36 0.500 0.500 0.521- 109 1.77 132 1.77 105 1.79 128 1.79 110 1.81 131 1.81
37 0.333 0.750 0.402- 86 1.74 127 1.74 96 1.80 133 1.80 123 1.85 82 1.85 39 2.56
38 0.500 0.500 0.602- 128 1.75 105 1.75 114 1.79 135 1.79 124 1.86 101 1.86 40 2.53
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 0.678- 124 1.64 101 1.65 118 1.67 139 1.67 38 2.53
41 0.669 0.247 0.649- 104 1.77 141 1.77 159 1.86 118 1.87 155 1.89 114 1.92
42 0.833 1.000 0.353- 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 1.80 151 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 0.666 0.250 0.482- 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 0.402- 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- 120 1.66 157 1.67 143 1.67 102 1.67 47 2.56
50 0.834 0.998 0.677- 159 1.66 178 1.66 161 1.68 144 1.68 48 2.56
51 0.666 0.749 0.650- 124 1.75 161 1.77 138 1.85 179 1.85 134 1.93 175 1.94
52 0.833 0.500 0.353- 163 1.77 142 1.77 157 1.86 180 1.86 176 1.92 153 1.92
53 0.666 0.749 0.564- 134 1.76 175 1.77 128 1.80 165 1.81 171 1.81 130 1.82
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 0.749 0.482- 171 1.76 130 1.76 126 1.79 167 1.79 132 1.80 169 1.81
56 0.833 0.500 0.520- 149 1.77 172 1.77 168 1.79 145 1.79 171 1.81 150 1.81
57 0.667 0.750 0.402- 167 1.74 126 1.74 136 1.80 173 1.80 122 1.85 163 1.85 59 2.56
58 0.833 0.499 0.600- 168 1.74 145 1.74 175 1.80 154 1.80 141 1.83 164 1.84 60 2.56
59 0.667 0.750 0.325- 140 1.66 177 1.67 163 1.67 122 1.67 57 2.56
60 0.833 0.499 0.677- 179 1.66 158 1.66 164 1.68 141 1.68 58 2.56
61 0.098 0.398 0.642- 20 1.68 1 1.77 18 1.84
62 0.265 0.352 0.360- 29 1.67 12 1.77 27 1.85
63 0.068 0.148 0.360- 9 1.67 2 1.77 7 1.85
64 0.234 0.104 0.642- 10 1.68 21 1.77 8 1.85
65 0.102 0.402 0.561- 18 1.74 16 1.79 3 1.81
66 0.268 0.347 0.441- 27 1.74 25 1.79 14 1.80
67 0.065 0.152 0.441- 7 1.74 5 1.79 4 1.80
68 0.232 0.098 0.561- 8 1.74 6 1.79 23 1.81
69 0.102 0.403 0.480- 16 1.77 14 1.81 5 1.81
70 0.269 0.347 0.522- 25 1.76 16 1.81 23 1.81
71 0.065 0.153 0.522- 5 1.76 6 1.81 3 1.81
72 0.232 0.097 0.480- 6 1.76 4 1.81 25 1.81
73 0.101 0.401 0.398- 14 1.77 7 1.80 12 1.92
74 0.268 0.350 0.604- 23 1.77 18 1.79 21 1.94
75 0.066 0.152 0.603- 3 1.76 8 1.79 1 1.94
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 0.364 0.688- 20 1.66 21 1.85
79 0.073 0.138 0.688- 10 1.66 1 1.84
80 0.242 0.112 0.314- 29 1.67 2 1.86
81 0.098 0.899 0.642- 10 1.68 11 1.77 8 1.84
82 0.265 0.852 0.360- 39 1.67 2 1.77 37 1.85
83 0.068 0.648 0.360- 19 1.67 12 1.77 17 1.85
84 0.233 0.603 0.642- 20 1.68 31 1.77 18 1.83
85 0.102 0.902 0.561- 8 1.74 6 1.79 13 1.81
86 0.268 0.847 0.441- 37 1.74 35 1.79 4 1.80
87 0.065 0.652 0.441- 17 1.74 15 1.79 14 1.80
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 0.522- 35 1.76 6 1.81 33 1.81
91 0.065 0.653 0.522- 15 1.76 16 1.81 13 1.81
92 0.232 0.597 0.480- 16 1.77 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 0.849 0.603- 33 1.77 8 1.80 31 1.89
95 0.065 0.652 0.603- 13 1.76 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 0.865 0.688- 10 1.66 31 1.86
99 0.075 0.637 0.688- 20 1.66 11 1.84
100 0.242 0.612 0.314- 39 1.66 12 1.86
101 0.432 0.398 0.644- 40 1.65 21 1.75 38 1.86
102 0.599 0.352 0.360- 49 1.67 32 1.77 47 1.85
103 0.401 0.148 0.360- 29 1.67 22 1.77 27 1.85
104 0.569 0.100 0.642- 30 1.68 41 1.77 28 1.83
105 0.435 0.403 0.562- 38 1.75 36 1.79 23 1.80
106 0.601 0.347 0.441- 47 1.74 45 1.79 34 1.80
107 0.399 0.152 0.441- 27 1.74 25 1.79 24 1.80
108 0.565 0.097 0.561- 28 1.74 26 1.79 43 1.80
109 0.435 0.403 0.480- 36 1.77 25 1.80 34 1.81
110 0.601 0.347 0.522- 45 1.77 43 1.80 36 1.81
111 0.398 0.153 0.522- 25 1.76 26 1.81 23 1.82
112 0.565 0.097 0.480- 26 1.77 45 1.81 24 1.81
113 0.434 0.402 0.399- 34 1.77 27 1.80 32 1.92
114 0.601 0.348 0.604- 43 1.77 38 1.79 41 1.92
115 0.399 0.153 0.604- 23 1.76 28 1.80 21 1.93
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 0.593 0.361 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 1.86
121 0.431 0.900 0.642- 30 1.68 31 1.77 28 1.83
122 0.599 0.852 0.360- 59 1.67 22 1.77 57 1.85
123 0.401 0.648 0.360- 39 1.67 32 1.77 37 1.85
124 0.568 0.602 0.644- 40 1.64 51 1.75 38 1.86
125 0.435 0.903 0.561- 28 1.74 26 1.79 33 1.80
126 0.601 0.847 0.441- 57 1.74 55 1.79 24 1.80
127 0.398 0.652 0.441- 37 1.74 35 1.79 34 1.80
128 0.565 0.597 0.562- 38 1.75 36 1.79 53 1.80
129 0.435 0.903 0.480- 26 1.77 35 1.81 24 1.81
130 0.601 0.846 0.522- 55 1.76 26 1.81 53 1.82
131 0.398 0.653 0.522- 35 1.77 33 1.80 36 1.81
132 0.565 0.597 0.480- 36 1.77 55 1.80 34 1.81
133 0.434 0.901 0.398- 24 1.77 37 1.80 22 1.92
134 0.600 0.846 0.604- 53 1.76 28 1.80 51 1.93
135 0.399 0.652 0.604- 33 1.77 38 1.79 31 1.92
136 0.566 0.598 0.399- 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 0.407 0.639 0.687- 40 1.67 31 1.87
140 0.575 0.612 0.314- 59 1.66 32 1.86
141 0.767 0.396 0.642- 60 1.68 41 1.77 58 1.83
142 0.932 0.352 0.360- 9 1.67 52 1.77 7 1.85
143 0.735 0.148 0.360- 49 1.67 42 1.77 47 1.85
144 0.902 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 0.441- 7 1.74 5 1.79 54 1.80
147 0.732 0.152 0.441- 47 1.74 45 1.79 44 1.80
148 0.898 0.097 0.561- 48 1.74 46 1.79 3 1.81
149 0.768 0.402 0.480- 56 1.77 45 1.81 54 1.81
150 0.935 0.347 0.522- 5 1.76 56 1.81 3 1.81
151 0.731 0.152 0.522- 45 1.76 46 1.81 43 1.81
152 0.898 0.097 0.480- 46 1.77 44 1.81 5 1.81
153 0.768 0.401 0.398- 54 1.77 47 1.80 52 1.92
154 0.935 0.348 0.603- 3 1.76 58 1.80 1 1.92
155 0.732 0.151 0.603- 43 1.77 48 1.80 41 1.89
156 0.899 0.098 0.398- 44 1.77 7 1.80 42 1.92
157 0.758 0.387 0.314- 49 1.67 52 1.86
158 0.925 0.362 0.688- 60 1.66 1 1.84
159 0.743 0.135 0.688- 50 1.66 41 1.86
160 0.909 0.112 0.314- 9 1.66 42 1.86
161 0.766 0.896 0.642- 50 1.68 51 1.77 48 1.85
162 0.932 0.852 0.360- 19 1.67 42 1.77 17 1.85
163 0.735 0.648 0.360- 59 1.67 52 1.77 57 1.85
164 0.901 0.602 0.642- 60 1.68 11 1.77 58 1.84
165 0.768 0.902 0.561- 48 1.74 46 1.79 53 1.81
166 0.935 0.847 0.441- 17 1.74 15 1.79 44 1.80
167 0.732 0.652 0.441- 57 1.74 55 1.79 54 1.80
168 0.898 0.597 0.561- 58 1.74 56 1.79 13 1.81
169 0.768 0.902 0.480- 46 1.76 44 1.81 55 1.81
170 0.935 0.847 0.522- 15 1.76 46 1.81 13 1.81
171 0.731 0.652 0.522- 55 1.76 56 1.81 53 1.81
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 1.76 48 1.79 11 1.94
175 0.731 0.650 0.604- 53 1.77 58 1.80 51 1.94
176 0.899 0.598 0.398- 54 1.77 17 1.80 52 1.92
177 0.758 0.887 0.314- 59 1.67 42 1.86
178 0.926 0.861 0.688- 50 1.66 11 1.84
179 0.742 0.636 0.688- 60 1.66 51 1.85
180 0.908 0.612 0.314- 19 1.66 52 1.86
181 0.487 0.473 0.801-
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)
0.999365730 0.250283940 0.649272470
0.166655510 0.999721160 0.352692940
0.000080430 0.249555100 0.563407930
0.166674460 0.999801040 0.438455820
0.999895010 0.249710830 0.481563280
0.166811500 0.999932430 0.520302650
0.999929350 0.249776820 0.401635450
0.166362920 0.000813350 0.600186270
0.999949590 0.249743170 0.324982310
0.165363130 0.001872130 0.676742000
0.000419310 0.749216250 0.649268960
0.166646180 0.499680880 0.352694530
0.999713400 0.749947590 0.563406520
0.166672720 0.499733770 0.438451150
0.999881150 0.749773610 0.481560990
0.166636590 0.499878970 0.520285710
0.999945600 0.749788310 0.401634550
0.166434390 0.500003520 0.600190500
0.999950980 0.749749450 0.324979740
0.166416540 0.500183730 0.676761220
0.333460390 0.250102550 0.649808880
0.499940270 0.999756580 0.352741110
0.333598370 0.250900280 0.563796770
0.499915940 0.999748230 0.438519260
0.333479980 0.250012530 0.481760680
0.499894510 0.999703260 0.520378660
0.333319940 0.249806520 0.401725340
0.499903850 0.999759020 0.600313200
0.333338340 0.249791440 0.325039830
0.499916030 0.999750310 0.676862810
0.331240880 0.752926980 0.648554850
0.499942290 0.499763810 0.352833100
0.333511180 0.749527230 0.563375870
0.499918740 0.499755890 0.438734140
0.333332520 0.749797920 0.481615930
0.499884320 0.499708080 0.520968050
0.333287460 0.749720210 0.401677020
0.499975510 0.499869630 0.601610360
0.333334960 0.749724300 0.325025980
0.499815280 0.499656460 0.677506760
0.668563700 0.246745030 0.648570450
0.833235230 0.999750510 0.352698070
0.666313380 0.249982670 0.563382900
0.833160090 0.999726590 0.438458440
0.666475610 0.249661700 0.481622290
0.832967270 0.999563350 0.520319830
0.666553050 0.249777890 0.401680250
0.833361860 0.998641130 0.600205650
0.666552590 0.249733940 0.325034880
0.834361930 0.997579210 0.676732260
0.666038690 0.748866320 0.649834320
0.833254630 0.499792670 0.352704620
0.666123930 0.748572050 0.563837270
0.833152280 0.499795770 0.438452240
0.666324040 0.749464960 0.481769630
0.833147080 0.499652850 0.520290100
0.666519380 0.749678390 0.401725040
0.833355780 0.499493180 0.600200800
0.666551180 0.749676590 0.325047610
0.833423860 0.499332250 0.676756600
0.098407040 0.397725770 0.641945310
0.265211120 0.351684150 0.359759910
0.068112650 0.147885740 0.359721040
0.234179750 0.103622410 0.642042790
0.101689560 0.402350620 0.561171560
0.268249760 0.347304330 0.440624490
0.065076390 0.152363910 0.440537370
0.231967630 0.097765580 0.561278770
0.101795450 0.402688140 0.480151730
0.268607130 0.347374280 0.521715110
0.064902830 0.152670960 0.521538150
0.231628040 0.097070940 0.480208860
0.101027220 0.401475660 0.398433770
0.268203660 0.349668940 0.603556050
0.065690510 0.151630760 0.603121770
0.232299080 0.098121790 0.398471030
0.091410520 0.387211120 0.313976100
0.257811300 0.363546670 0.687946320
0.073460510 0.138410980 0.687542850
0.241886060 0.112339220 0.313992870
0.098262610 0.898845550 0.641710070
0.265196540 0.851656730 0.359735230
0.068098050 0.647874340 0.359720180
0.233235620 0.603266310 0.641612570
0.101662130 0.902497610 0.561147700
0.268208390 0.847256130 0.440572580
0.065038730 0.652333410 0.440535300
0.231568720 0.597898980 0.561177020
0.101800170 0.902722330 0.480152250
0.268552990 0.846999400 0.521616520
0.064683840 0.652684340 0.521551180
0.231510550 0.597095450 0.480181260
0.101019920 0.901510200 0.398431960
0.267529350 0.848570370 0.603273010
0.065171860 0.651520790 0.603162400
0.232276520 0.598092260 0.398467150
0.091402360 0.887215980 0.313976900
0.256520550 0.864796090 0.687748790
0.074878240 0.637230160 0.687643800
0.241885460 0.612273310 0.313995890
0.431575300 0.397588950 0.644050440
0.598546390 0.351624470 0.359816830
0.401349920 0.147817050 0.359784990
0.568967960 0.099799850 0.641733160
0.434955270 0.402886170 0.562051690
0.601387580 0.347125700 0.440646070
0.398505990 0.152444550 0.440640250
0.565296890 0.096798190 0.561320460
0.435063700 0.402803730 0.480477380
0.601484540 0.346803020 0.521730730
0.398444830 0.153183660 0.521769920
0.564854170 0.096748410 0.480246830
0.434291330 0.401516070 0.398572700
0.600909470 0.347933250 0.603593640
0.399467800 0.153455850 0.603592780
0.565589080 0.097975420 0.398492330
0.424851260 0.387186000 0.314074900
0.592612230 0.361350520 0.687228380
0.408886010 0.137217220 0.687907330
0.575047380 0.112369230 0.314038480
0.430845060 0.899883050 0.641698700
0.598511780 0.851635660 0.359787480
0.401320520 0.647823740 0.359810420
0.567922350 0.601556900 0.644056470
0.434512950 0.902731920 0.561315140
0.601334800 0.847060310 0.440643620
0.398446320 0.652374890 0.440644660
0.564802270 0.596586710 0.562047980
0.434955250 0.902741330 0.480244280
0.601348660 0.846313660 0.521779700
0.398327520 0.652704460 0.521729660
0.564733490 0.596673590 0.480481220
0.434259040 0.901481130 0.398490440
0.600239790 0.845998240 0.603620200
0.398868230 0.651574760 0.603587320
0.565550470 0.597958460 0.398573710
0.424834770 0.887097100 0.314028630
0.590912540 0.862223170 0.687946380
0.407486660 0.638793040 0.687229110
0.575031740 0.612283870 0.314080600
0.766697400 0.396173290 0.641599770
0.931808790 0.351631930 0.359720860
0.734678990 0.147809900 0.359746680
0.901509840 0.100649670 0.641721890
0.768235330 0.401603940 0.561180480
0.934793160 0.347198170 0.440536920
0.731623640 0.152238370 0.440576750
0.898129360 0.096971000 0.561157420
0.768300460 0.402397950 0.480183010
0.935111000 0.346848340 0.521552790
0.731262670 0.152496300 0.521623490
0.898006560 0.096771420 0.480156660
0.767592390 0.401391360 0.398470480
0.934657700 0.347980510 0.603162090
0.732268080 0.150963230 0.603278290
0.898851800 0.098003180 0.398434560
0.757999460 0.387208830 0.314010810
0.924936460 0.362333680 0.687670810
0.743279100 0.134744170 0.687770910
0.908502600 0.112296700 0.313983350
0.765508460 0.895795100 0.642054060
0.931798970 0.851625300 0.359720850
0.734661130 0.647788750 0.359767910
0.901407080 0.601750510 0.641941170
0.767797800 0.901688110 0.561295010
0.934766010 0.847168850 0.440537460
0.731570680 0.652192220 0.440629020
0.898092150 0.597191490 0.561179970
0.768190820 0.902413810 0.480216530
0.934890790 0.846837820 0.521539070
0.731146490 0.652091410 0.521729990
0.898005610 0.596840380 0.480154920
0.767570750 0.901363790 0.398475060
0.934112490 0.847858490 0.603126550
0.731471310 0.649695720 0.603586340
0.898836070 0.598031480 0.398434000
0.757999170 0.887155420 0.314003810
0.926290910 0.861044740 0.687540820
0.742066850 0.635948380 0.687973960
0.908493180 0.612301100 0.313987060
0.487295200 0.473246040 0.800851940
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)
0.99936573 0.25028394 0.64927247
0.16665551 0.99972116 0.35269294
0.00008043 0.24955510 0.56340793
0.16667446 0.99980104 0.43845582
0.99989501 0.24971083 0.48156328
0.16681150 0.99993243 0.52030265
0.99992935 0.24977682 0.40163545
0.16636292 0.00081335 0.60018627
0.99994959 0.24974317 0.32498231
0.16536313 0.00187213 0.67674200
0.00041931 0.74921625 0.64926896
0.16664618 0.49968088 0.35269453
0.99971340 0.74994759 0.56340652
0.16667272 0.49973377 0.43845115
0.99988115 0.74977361 0.48156099
0.16663659 0.49987897 0.52028571
0.99994560 0.74978831 0.40163455
0.16643439 0.50000352 0.60019050
0.99995098 0.74974945 0.32497974
0.16641654 0.50018373 0.67676122
0.33346039 0.25010255 0.64980888
0.49994027 0.99975658 0.35274111
0.33359837 0.25090028 0.56379677
0.49991594 0.99974823 0.43851926
0.33347998 0.25001253 0.48176068
0.49989451 0.99970326 0.52037866
0.33331994 0.24980652 0.40172534
0.49990385 0.99975902 0.60031320
0.33333834 0.24979144 0.32503983
0.49991603 0.99975031 0.67686281
0.33124088 0.75292698 0.64855485
0.49994229 0.49976381 0.35283310
0.33351118 0.74952723 0.56337587
0.49991874 0.49975589 0.43873414
0.33333252 0.74979792 0.48161593
0.49988432 0.49970808 0.52096805
0.33328746 0.74972021 0.40167702
0.49997551 0.49986963 0.60161036
0.33333496 0.74972430 0.32502598
0.49981528 0.49965646 0.67750676
0.66856370 0.24674503 0.64857045
0.83323523 0.99975051 0.35269807
0.66631338 0.24998267 0.56338290
0.83316009 0.99972659 0.43845844
0.66647561 0.24966170 0.48162229
0.83296727 0.99956335 0.52031983
0.66655305 0.24977789 0.40168025
0.83336186 0.99864113 0.60020565
0.66655259 0.24973394 0.32503488
0.83436193 0.99757921 0.67673226
0.66603869 0.74886632 0.64983432
0.83325463 0.49979267 0.35270462
0.66612393 0.74857205 0.56383727
0.83315228 0.49979577 0.43845224
0.66632404 0.74946496 0.48176963
0.83314708 0.49965285 0.52029010
0.66651938 0.74967839 0.40172504
0.83335578 0.49949318 0.60020080
0.66655118 0.74967659 0.32504761
0.83342386 0.49933225 0.67675660
0.09840704 0.39772577 0.64194531
0.26521112 0.35168415 0.35975991
0.06811265 0.14788574 0.35972104
0.23417975 0.10362241 0.64204279
0.10168956 0.40235062 0.56117156
0.26824976 0.34730433 0.44062449
0.06507639 0.15236391 0.44053737
0.23196763 0.09776558 0.56127877
0.10179545 0.40268814 0.48015173
0.26860713 0.34737428 0.52171511
0.06490283 0.15267096 0.52153815
0.23162804 0.09707094 0.48020886
0.10102722 0.40147566 0.39843377
0.26820366 0.34966894 0.60355605
0.06569051 0.15163076 0.60312177
0.23229908 0.09812179 0.39847103
0.09141052 0.38721112 0.31397610
0.25781130 0.36354667 0.68794632
0.07346051 0.13841098 0.68754285
0.24188606 0.11233922 0.31399287
0.09826261 0.89884555 0.64171007
0.26519654 0.85165673 0.35973523
0.06809805 0.64787434 0.35972018
0.23323562 0.60326631 0.64161257
0.10166213 0.90249761 0.56114770
0.26820839 0.84725613 0.44057258
0.06503873 0.65233341 0.44053530
0.23156872 0.59789898 0.56117702
0.10180017 0.90272233 0.48015225
0.26855299 0.84699940 0.52161652
0.06468384 0.65268434 0.52155118
0.23151055 0.59709545 0.48018126
0.10101992 0.90151020 0.39843196
0.26752935 0.84857037 0.60327301
0.06517186 0.65152079 0.60316240
0.23227652 0.59809226 0.39846715
0.09140236 0.88721598 0.31397690
0.25652055 0.86479609 0.68774879
0.07487824 0.63723016 0.68764380
0.24188546 0.61227331 0.31399589
0.43157530 0.39758895 0.64405044
0.59854639 0.35162447 0.35981683
0.40134992 0.14781705 0.35978499
0.56896796 0.09979985 0.64173316
0.43495527 0.40288617 0.56205169
0.60138758 0.34712570 0.44064607
0.39850599 0.15244455 0.44064025
0.56529689 0.09679819 0.56132046
0.43506370 0.40280373 0.48047738
0.60148454 0.34680302 0.52173073
0.39844483 0.15318366 0.52176992
0.56485417 0.09674841 0.48024683
0.43429133 0.40151607 0.39857270
0.60090947 0.34793325 0.60359364
0.39946780 0.15345585 0.60359278
0.56558908 0.09797542 0.39849233
0.42485126 0.38718600 0.31407490
0.59261223 0.36135052 0.68722838
0.40888601 0.13721722 0.68790733
0.57504738 0.11236923 0.31403848
0.43084506 0.89988305 0.64169870
0.59851178 0.85163566 0.35978748
0.40132052 0.64782374 0.35981042
0.56792235 0.60155690 0.64405647
0.43451295 0.90273192 0.56131514
0.60133480 0.84706031 0.44064362
0.39844632 0.65237489 0.44064466
0.56480227 0.59658671 0.56204798
0.43495525 0.90274133 0.48024428
0.60134866 0.84631366 0.52177970
0.39832752 0.65270446 0.52172966
0.56473349 0.59667359 0.48048122
0.43425904 0.90148113 0.39849044
0.60023979 0.84599824 0.60362020
0.39886823 0.65157476 0.60358732
0.56555047 0.59795846 0.39857371
0.42483477 0.88709710 0.31402863
0.59091254 0.86222317 0.68794638
0.40748666 0.63879304 0.68722911
0.57503174 0.61228387 0.31408060
0.76669740 0.39617329 0.64159977
0.93180879 0.35163193 0.35972086
0.73467899 0.14780990 0.35974668
0.90150984 0.10064967 0.64172189
0.76823533 0.40160394 0.56118048
0.93479316 0.34719817 0.44053692
0.73162364 0.15223837 0.44057675
0.89812936 0.09697100 0.56115742
0.76830046 0.40239795 0.48018301
0.93511100 0.34684834 0.52155279
0.73126267 0.15249630 0.52162349
0.89800656 0.09677142 0.48015666
0.76759239 0.40139136 0.39847048
0.93465770 0.34798051 0.60316209
0.73226808 0.15096323 0.60327829
0.89885180 0.09800318 0.39843456
0.75799946 0.38720883 0.31401081
0.92493646 0.36233368 0.68767081
0.74327910 0.13474417 0.68777091
0.90850260 0.11229670 0.31398335
0.76550846 0.89579510 0.64205406
0.93179897 0.85162530 0.35972085
0.73466113 0.64778875 0.35976791
0.90140708 0.60175051 0.64194117
0.76779780 0.90168811 0.56129501
0.93476601 0.84716885 0.44053746
0.73157068 0.65219222 0.44062902
0.89809215 0.59719149 0.56117997
0.76819082 0.90241381 0.48021653
0.93489079 0.84683782 0.52153907
0.73114649 0.65209141 0.52172999
0.89800561 0.59684038 0.48015492
0.76757075 0.90136379 0.39847506
0.93411249 0.84785849 0.60312655
0.73147131 0.64969572 0.60358634
0.89883607 0.59803148 0.39843400
0.75799917 0.88715542 0.31400381
0.92629091 0.86104474 0.68754082
0.74206685 0.63594838 0.68797396
0.90849318 0.61230110 0.31398706
0.48729520 0.47324604 0.80085194
position of ions in cartesian coordinates (Angst):
12.53426485 2.09274416 21.67930516
2.09023007 8.35914848 11.77647017
0.00100877 2.08664998 18.81227529
2.09046775 8.35981640 14.64010560
12.54090319 2.08795211 16.07947015
2.09218653 8.36091501 17.37298353
12.54133389 2.08850388 13.41066792
2.08656034 0.00680081 20.04030958
12.54158775 2.08822252 10.85120808
2.07402076 0.01565378 22.59651689
0.00525908 6.26455669 21.67918796
2.09011305 4.17807168 11.77652326
12.53862540 6.27067177 18.81222821
2.09044592 4.17851392 14.63994967
12.54072936 6.26921704 16.07939369
2.08999277 4.17972801 17.37241790
12.54153770 6.26933996 13.41063787
2.08745673 4.18076943 20.04045082
12.54160518 6.26901503 10.85112227
2.08723286 4.18227625 22.59715865
4.18233357 2.09122747 21.69721597
6.27036085 8.35944465 11.77807857
4.18406415 2.09789767 18.82525872
6.27005570 8.35937483 14.64222387
4.18257927 2.09047477 16.08606137
6.26978692 8.35899881 17.37552151
4.18057202 2.08875222 13.41366936
6.26990407 8.35946505 20.04454779
4.18080279 2.08862613 10.85312868
6.27005683 8.35939222 22.60055076
4.15449599 6.29558388 21.65534372
6.27038619 4.17876510 11.78115013
4.18297059 6.26715694 18.81120481
6.27009082 4.17869888 14.64939874
4.18072980 6.26942031 16.08122815
6.26965912 4.17829912 17.39520133
4.18016465 6.26877054 13.41205595
6.27080284 4.17964991 20.08786016
4.18076040 6.26880474 10.85266623
6.26879320 4.17786750 22.62205234
8.38527301 2.06315363 21.65586461
10.45061957 8.35939389 11.77664146
8.35704900 2.09022510 18.81143954
10.44967714 8.35919389 14.64019308
8.35908373 2.08754131 16.08144051
10.44725875 8.35782896 17.37355717
8.36005499 2.08851283 13.41216380
10.45220779 8.35011784 20.04095668
8.36004923 2.08814534 10.85296340
10.46475089 8.34123861 22.59619167
8.35360378 6.26163076 21.69806542
10.45086289 4.17900641 11.77686017
8.35467288 6.25917022 18.82661102
10.44957919 4.17903233 14.63998606
8.35718270 6.26663627 16.08636021
10.44951397 4.17783731 17.37256448
8.35963270 6.26842086 13.41365934
10.45213153 4.17650223 20.04079474
8.36003154 6.26840581 10.85338846
10.45298541 4.17515662 22.59700439
1.23424275 3.32557607 21.43465019
3.32633621 2.94059999 12.01243736
0.85428384 1.23654366 12.01113948
2.93713394 0.86643671 21.43790506
1.27541283 3.36424666 18.73760256
3.36444750 2.90397821 14.71251781
0.81620240 1.27398779 14.70960886
2.90938905 0.81746494 18.74118232
1.27674093 3.36706883 16.03233829
3.36892972 2.90456309 17.42014578
0.81402557 1.27655518 17.41423706
2.90512984 0.81165672 16.03424587
1.26710562 3.35693070 13.30376335
3.36386931 2.92374985 20.15282704
0.82390483 1.26785757 20.13832637
2.91354617 0.82044338 13.30500746
1.14649085 3.23765804 10.48370908
3.23352604 3.03978821 22.97063082
0.92135788 1.15732064 22.95715889
3.03378818 0.93932214 10.48426903
1.23243127 7.51567909 21.42679549
3.32615335 7.12111071 12.01161329
0.85410072 5.41718834 12.01111077
2.92529246 5.04419919 21.42353995
1.27506880 7.54621572 18.73680588
3.36392863 7.08431519 14.71078453
0.81573006 5.45447276 14.70953975
2.90438583 4.99932036 18.73778487
1.27680013 7.54809471 16.03235565
3.36825068 7.08216854 17.41685385
0.81127895 5.45740706 17.41467213
2.90365625 4.99260166 16.03332430
1.26701406 7.53795951 13.30370291
3.35541196 7.09530418 20.14337629
0.81739981 5.44767806 20.13968301
2.91326321 5.00093647 13.30487791
1.14638851 7.41843867 10.48373579
3.21733717 7.23097521 22.96403526
0.93913936 5.32818724 22.96052963
3.03378065 5.11951104 10.48436987
5.41291236 3.32443205 21.50494080
7.50710050 2.94010097 12.01433793
5.03381899 1.23596931 12.01327478
7.13612133 0.83447445 21.42756647
5.45530469 3.36872465 18.76699024
7.54273533 2.90248460 14.71323837
4.99814980 1.27466206 14.71304404
7.09007796 0.80937613 18.74257436
5.45666464 3.36803533 16.04321179
7.54395143 2.89978652 17.42066733
4.99738272 1.28084211 17.42197589
7.08452527 0.80895990 16.03551369
5.44697740 3.35726859 13.30840224
7.53673877 2.90923691 20.15408218
5.01021303 1.28311802 20.15405346
7.09374267 0.81921951 13.30571867
5.32857797 3.23744800 10.48700802
7.43267296 3.02142515 22.94665869
5.12833829 1.14733904 22.96932893
7.21237075 0.93957307 10.48579195
5.40375353 7.52435412 21.42641585
7.50666642 7.12093454 12.01335793
5.03345025 5.41676525 12.01412390
7.12300706 5.02990599 21.50514214
5.44975701 7.54817489 18.74239672
7.54207336 7.08267784 14.71315657
4.99740140 5.45481960 14.71319129
7.08387433 4.98834784 18.76686636
5.45530444 7.54825358 16.03542855
7.54224719 7.07643474 17.42230245
4.99591139 5.45757529 17.42063161
7.08301167 4.98907429 16.04334001
5.44657242 7.53771644 13.30565557
7.52833950 7.07379736 20.15496902
5.00269309 5.44812932 20.15387115
7.09325842 4.99981770 13.30843596
5.32837115 7.41744466 10.48546306
7.41135508 7.20946179 22.97063282
5.11078734 5.34125523 22.94668307
7.21217459 5.11959933 10.48719835
9.61608746 3.31259504 21.42311256
11.68695084 2.94016335 12.01113347
9.21450552 1.23590952 12.01199561
11.30693475 0.84158020 21.42719017
9.63537652 3.35800331 18.73790040
11.72438147 2.90309055 14.70959384
9.17618465 1.27293809 14.71092377
11.26453602 0.81082108 18.73713043
9.63619340 3.36464241 16.03338273
11.72836789 2.90016546 17.41472589
9.17165728 1.27509476 17.41708657
11.26299584 0.80915229 16.03250290
9.62731263 3.35622583 13.30498910
11.72268250 2.90963207 20.13967266
9.18426736 1.26227603 20.14355259
11.27359702 0.81945163 13.30378972
9.50699599 3.23763889 10.48486805
11.60075657 3.02964582 22.96143150
9.32236999 1.12666068 22.96477385
11.39463948 0.93896661 10.48395115
9.60117552 7.49017281 21.43828137
11.68682768 7.12084791 12.01113314
9.21428152 5.41647268 12.01270448
11.30564591 5.03152485 21.43451196
9.62988892 7.53944710 18.74172458
11.72404095 7.08358540 14.70961187
9.17552041 5.45329220 14.71266907
11.26406933 4.99340470 18.73788338
9.63481827 7.54551502 16.03450197
11.72560596 7.08081750 17.41426778
9.17020013 5.45244928 17.42064263
11.26298392 4.99046890 16.03244480
9.62704121 7.53673530 13.30514202
11.71584435 7.08935181 20.13848597
9.17427409 5.43241777 20.15383843
11.27339973 5.00042826 13.30377103
9.50699235 7.41793230 10.48463432
11.61774438 7.19960837 22.95709111
9.30716569 5.31746966 22.97155372
11.39452133 5.11974340 10.48407503
6.11176360 3.95703730 26.74056640
--------------------------------------------------------------------------------------------------------
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 1394
Maximum index for augmentation-charges 2107 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 3x 5x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0828: real time 0.0828
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.8150: real time 0.8147
SETDIJ: cpu time 0.0885: real time 0.0884
EDDAV: cpu time 97.1346: real time 97.1207
DOS: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 98.0431: real time 98.0288
eigenvalue-minimisations : 4952
total energy-change (2. order) : 0.8175656E+04 (-0.4207956E+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 = 722216.62676873
-Hartree energ DENC = -775578.58055245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.26469654
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.02498973
eigenvalues EBANDS = -1849.08915344
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8175.65639428 eV
energy without entropy = 8175.68138401 energy(sigma->0) = 8175.66472419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 115.4821: real time 115.4678
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 115.4857: real time 115.4714
eigenvalue-minimisations : 6032
total energy-change (2. order) :-0.8652486E+04 (-0.8396717E+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 = 722216.62676873
-Hartree energ DENC = -775578.58055245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.26469654
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = 0.00584187
eigenvalues EBANDS = -10501.60564322
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.82926390 eV
energy without entropy = -476.83510577 energy(sigma->0) = -476.83121119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 104.2895: real time 104.2817
DOS: cpu time 0.0038: real time 0.0039
--------------------------------------------
LOOP: cpu time 104.2936: real time 104.2859
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.1007739E+04 (-0.1001128E+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 = 722216.62676873
-Hartree energ DENC = -775578.58055245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.26469654
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08030420
eigenvalues EBANDS = -11509.25887634
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484.56864309 eV
energy without entropy = -1484.48833889 energy(sigma->0) = -1484.54187502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 105.1266: real time 105.1236
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 105.1303: real time 105.1273
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.2520965E+02 (-0.2510973E+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 = 722216.62676873
-Hartree energ DENC = -775578.58055245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.26469654
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08131444
eigenvalues EBANDS = -11534.46751368
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1509.77829067 eV
energy without entropy = -1509.69697623 energy(sigma->0) = -1509.75118585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 105.8740: real time 105.8706
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 1.1957: real time 1.1974
MIXING: cpu time 0.0287: real time 0.0287
--------------------------------------------
LOOP: cpu time 107.1026: real time 107.1008
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.7695667E+00 (-0.7677422E+00)
number of electron 966.9999498 magnetization
augmentation part 87.0687597 magnetization
Broyden mixing:
rms(total) = 0.93973E+01 rms(broyden)= 0.93909E+01
rms(prec ) = 0.95799E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -775578.58055245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.26469654
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08136130
eigenvalues EBANDS = -11535.23703351
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1510.54785736 eV
energy without entropy = -1510.46649606 energy(sigma->0) = -1510.52073693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.7797: real time 0.7795
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 101.5461: real time 101.5405
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.1914: real time 1.1933
MIXING: cpu time 0.0272: real time 0.0271
--------------------------------------------
LOOP: cpu time 103.6317: real time 103.6278
eigenvalue-minimisations : 5088
total energy-change (2. order) : 0.1486496E+03 (-0.6326072E+02)
number of electron 966.9999602 magnetization
augmentation part 72.1629511 magnetization
Broyden mixing:
rms(total) = 0.43006E+01 rms(broyden)= 0.42976E+01
rms(prec ) = 0.43261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777467.30686157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3040.62848288
PAW double counting = 73731.34582600 -72928.17151736
entropy T*S EENTRO = 0.07896888
eigenvalues EBANDS = -9583.90465025
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1361.89820823 eV
energy without entropy = -1361.97717711 energy(sigma->0) = -1361.92453119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.7634: real time 0.7633
SETDIJ: cpu time 0.0826: real time 0.0825
EDDAV: cpu time 104.7874: real time 104.7823
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2447: real time 1.2470
MIXING: cpu time 0.0287: real time 0.0287
--------------------------------------------
LOOP: cpu time 106.9108: real time 106.9078
eigenvalue-minimisations : 5304
total energy-change (2. order) : 0.1386327E+01 (-0.2919349E+01)
number of electron 966.9999607 magnetization
augmentation part 70.8222264 magnetization
Broyden mixing:
rms(total) = 0.20465E+01 rms(broyden)= 0.20456E+01
rms(prec ) = 0.20867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
0.9698 1.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777620.53055948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.63409948
PAW double counting = 99271.40322773 -98467.90675697
entropy T*S EENTRO = -0.09094172
eigenvalues EBANDS = -9444.45249360
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1360.51188137 eV
energy without entropy = -1360.42093965 energy(sigma->0) = -1360.48156746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7657: real time 0.7654
SETDIJ: cpu time 0.0843: real time 0.0843
EDDAV: cpu time 107.6613: real time 107.6534
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2443: real time 1.2464
MIXING: cpu time 0.0301: real time 0.0301
--------------------------------------------
LOOP: cpu time 109.7895: real time 109.7835
eigenvalue-minimisations : 5464
total energy-change (2. order) :-0.1950133E+01 (-0.5408159E+01)
number of electron 966.9999594 magnetization
augmentation part 71.1171743 magnetization
Broyden mixing:
rms(total) = 0.14100E+01 rms(broyden)= 0.14090E+01
rms(prec ) = 0.14521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
1.5612 1.1840 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777904.03586322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3058.47332263
PAW double counting = 110262.56660055 -109457.98230707
entropy T*S EENTRO = 0.06454131
eigenvalues EBANDS = -9166.97985218
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1362.46201479 eV
energy without entropy = -1362.52655610 energy(sigma->0) = -1362.48352856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7490: real time 0.7488
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 102.1967: real time 102.1888
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2518: real time 1.2537
MIXING: cpu time 0.0328: real time 0.0328
--------------------------------------------
LOOP: cpu time 104.3172: real time 104.3111
eigenvalue-minimisations : 5152
total energy-change (2. order) : 0.3215481E+01 (-0.5099906E+00)
number of electron 966.9999594 magnetization
augmentation part 71.0140215 magnetization
Broyden mixing:
rms(total) = 0.71221E+00 rms(broyden)= 0.71215E+00
rms(prec ) = 0.75087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.1529 1.4894 1.0068 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777882.11607847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3061.65401377
PAW double counting = 116108.07052051 -115304.06026646
entropy T*S EENTRO = 0.08047182
eigenvalues EBANDS = -9188.30673779
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.24653343 eV
energy without entropy = -1359.32700525 energy(sigma->0) = -1359.27335737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7835: real time 0.7833
SETDIJ: cpu time 0.0824: real time 0.0824
EDDAV: cpu time 117.5144: real time 117.5074
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.3725: real time 1.3723
MIXING: cpu time 0.0329: real time 0.0329
--------------------------------------------
LOOP: cpu time 119.7898: real time 119.7902
eigenvalue-minimisations : 6120
total energy-change (2. order) :-0.5740069E+01 (-0.8310789E+00)
number of electron 966.9999608 magnetization
augmentation part 69.2585369 magnetization
Broyden mixing:
rms(total) = 0.41462E+01 rms(broyden)= 0.41448E+01
rms(prec ) = 0.45068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
2.3290 1.4312 1.0174 0.5281 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777737.44380920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.71698053
PAW double counting = 118798.00172759 -117994.55144935
entropy T*S EENTRO = -0.00020850
eigenvalues EBANDS = -9341.14138664
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1364.98660238 eV
energy without entropy = -1364.98639388 energy(sigma->0) = -1364.98653288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7657: real time 0.7656
SETDIJ: cpu time 0.0828: real time 0.0828
EDDAV: cpu time 112.6529: real time 112.6477
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.2521: real time 1.2540
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 114.7920: real time 114.7885
eigenvalue-minimisations : 5776
total energy-change (2. order) : 0.5736183E+01 (-0.5040184E+01)
number of electron 966.9999600 magnetization
augmentation part 70.9948687 magnetization
Broyden mixing:
rms(total) = 0.43112E+00 rms(broyden)= 0.42647E+00
rms(prec ) = 0.45251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
2.4881 1.4045 1.0744 0.5577 0.5577 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777834.63445879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.34557371
PAW double counting = 119600.23699259 -118796.47218790
entropy T*S EENTRO = -0.08652018
eigenvalues EBANDS = -9238.07136183
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.25041921 eV
energy without entropy = -1359.16389904 energy(sigma->0) = -1359.22157915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7657: real time 0.7655
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 105.7261: real time 105.7207
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5528: real time 1.5560
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 108.1698: real time 108.1674
eigenvalue-minimisations : 5368
total energy-change (2. order) : 0.2974044E+00 (-0.7524216E-01)
number of electron 966.9999602 magnetization
augmentation part 71.0208156 magnetization
Broyden mixing:
rms(total) = 0.19418E+00 rms(broyden)= 0.19286E+00
rms(prec ) = 0.20468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
2.4941 1.4712 1.0693 0.6825 0.6825 0.5380 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777921.68193730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.00203531
PAW double counting = 119828.59823063 -119024.96346851
entropy T*S EENTRO = 0.00572450
eigenvalues EBANDS = -9151.34514259
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.95301476 eV
energy without entropy = -1358.95873927 energy(sigma->0) = -1358.95492293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7994: real time 0.7992
SETDIJ: cpu time 0.0835: real time 0.0835
EDDAV: cpu time 106.1158: real time 106.1116
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2988: real time 1.3006
MIXING: cpu time 0.0378: real time 0.0378
--------------------------------------------
LOOP: cpu time 108.3393: real time 108.3366
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.8562294E-01 (-0.4049058E-01)
number of electron 966.9999599 magnetization
augmentation part 71.0321413 magnetization
Broyden mixing:
rms(total) = 0.64120E+00 rms(broyden)= 0.64063E+00
rms(prec ) = 0.70238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
2.4616 1.5267 1.0508 0.5844 0.5844 0.5005 0.5005 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777957.10129131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.36163145
PAW double counting = 119548.28126772 -118744.76199945
entropy T*S EENTRO = 0.16014973
eigenvalues EBANDS = -9116.40993904
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.03863770 eV
energy without entropy = -1359.19878743 energy(sigma->0) = -1359.09202095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7682: real time 0.7680
SETDIJ: cpu time 0.0871: real time 0.0871
EDDAV: cpu time 103.2653: real time 103.2648
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.3021: real time 1.3056
MIXING: cpu time 0.0413: real time 0.0412
--------------------------------------------
LOOP: cpu time 105.4679: real time 105.4706
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.9408319E-01 (-0.9743678E-02)
number of electron 966.9999597 magnetization
augmentation part 70.9945783 magnetization
Broyden mixing:
rms(total) = 0.87525E-01 rms(broyden)= 0.86663E-01
rms(prec ) = 0.95994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
2.6125 1.8148 1.1155 0.8194 0.8194 0.5368 0.4514 0.4514 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777936.25558965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.25738867
PAW double counting = 119392.43531108 -118588.87874404
entropy T*S EENTRO = 0.05439441
eigenvalues EBANDS = -9136.98885816
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.94455451 eV
energy without entropy = -1358.99894892 energy(sigma->0) = -1358.96268598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7729: real time 0.7727
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 111.4922: real time 111.4888
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2806: real time 1.2824
MIXING: cpu time 0.0417: real time 0.0417
--------------------------------------------
LOOP: cpu time 113.6740: real time 113.6723
eigenvalue-minimisations : 5720
total energy-change (2. order) :-0.1154512E+00 (-0.2441564E-01)
number of electron 966.9999597 magnetization
augmentation part 71.0187207 magnetization
Broyden mixing:
rms(total) = 0.67272E+00 rms(broyden)= 0.67253E+00
rms(prec ) = 0.72771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
2.5797 1.8880 1.0850 0.8032 0.8032 0.5540 0.5471 0.5471 0.1863 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777973.48819450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.71154781
PAW double counting = 118937.71452658 -118134.25327790
entropy T*S EENTRO = 0.16739301
eigenvalues EBANDS = -9100.34354388
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.06000569 eV
energy without entropy = -1359.22739870 energy(sigma->0) = -1359.11580336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7672: real time 0.7669
SETDIJ: cpu time 0.0828: real time 0.0828
EDDAV: cpu time 102.0661: real time 102.0609
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2601: real time 1.2621
MIXING: cpu time 0.0472: real time 0.0471
--------------------------------------------
LOOP: cpu time 104.2273: real time 104.2238
eigenvalue-minimisations : 5112
total energy-change (2. order) : 0.1167329E+00 (-0.2164017E-01)
number of electron 966.9999601 magnetization
augmentation part 70.9568572 magnetization
Broyden mixing:
rms(total) = 0.72267E-01 rms(broyden)= 0.69440E-01
rms(prec ) = 0.77282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
2.5860 2.1118 0.8508 0.8508 0.9949 0.8459 0.5951 0.4278 0.4278 0.1852
0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777961.23306246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.72525840
PAW double counting = 118834.45104867 -118030.99183199
entropy T*S EENTRO = 0.04214940
eigenvalues EBANDS = -9112.36837803
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.94327283 eV
energy without entropy = -1358.98542222 energy(sigma->0) = -1358.95732263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7763: real time 0.7761
SETDIJ: cpu time 0.0829: real time 0.0829
EDDAV: cpu time 113.4903: real time 113.4856
DOS: cpu time 0.0036: real time 0.0035
CHARGE: cpu time 1.2749: real time 1.2769
MIXING: cpu time 0.0459: real time 0.0459
--------------------------------------------
LOOP: cpu time 115.6742: real time 115.6714
eigenvalue-minimisations : 5840
total energy-change (2. order) :-0.1303582E-01 (-0.2888255E-02)
number of electron 966.9999599 magnetization
augmentation part 70.9518764 magnetization
Broyden mixing:
rms(total) = 0.19398E+00 rms(broyden)= 0.19375E+00
rms(prec ) = 0.21063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
2.5953 2.3185 0.9918 0.9918 0.7856 0.7856 0.6082 0.4674 0.4674 0.1859
0.2669 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777960.41920534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.68602599
PAW double counting = 118651.28576537 -117847.79858135
entropy T*S EENTRO = -0.00200371
eigenvalues EBANDS = -9113.13985279
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.95630864 eV
energy without entropy = -1358.95430493 energy(sigma->0) = -1358.95564074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7677: real time 0.7675
SETDIJ: cpu time 0.0828: real time 0.0828
EDDAV: cpu time 134.3148: real time 134.3040
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2790: real time 1.2809
MIXING: cpu time 0.0476: real time 0.0476
--------------------------------------------
LOOP: cpu time 136.4960: real time 136.4868
eigenvalue-minimisations : 7184
total energy-change (2. order) : 0.8135657E-02 (-0.1972475E-03)
number of electron 966.9999599 magnetization
augmentation part 70.9580069 magnetization
Broyden mixing:
rms(total) = 0.16278E+00 rms(broyden)= 0.16278E+00
rms(prec ) = 0.17728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
2.5970 2.1609 0.9845 0.9845 0.9925 0.8306 0.6227 0.6227 0.5921 0.4123
0.4123 0.1856 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777974.11444139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.73851931
PAW double counting = 118531.55648788 -117728.07738549
entropy T*S EENTRO = -0.00545763
eigenvalues EBANDS = -9099.47743885
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.94817299 eV
energy without entropy = -1358.94271536 energy(sigma->0) = -1358.94635378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7655: real time 0.7653
SETDIJ: cpu time 0.0829: real time 0.0829
EDDAV: cpu time 121.3869: real time 121.3817
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.6100: real time 1.6120
MIXING: cpu time 0.0576: real time 0.0575
--------------------------------------------
LOOP: cpu time 123.9069: real time 123.9035
eigenvalue-minimisations : 6336
total energy-change (2. order) : 0.7211610E-02 (-0.3639704E-03)
number of electron 966.9999598 magnetization
augmentation part 70.9562175 magnetization
Broyden mixing:
rms(total) = 0.14470E+00 rms(broyden)= 0.14469E+00
rms(prec ) = 0.15755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8831
2.5923 2.0224 1.1087 1.1087 1.0232 0.7505 0.7505 0.8309 0.5891 0.4322
0.4322 0.1857 0.2437 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777983.99068381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.77564792
PAW double counting = 118577.27085340 -117773.80021684
entropy T*S EENTRO = -0.00897819
eigenvalues EBANDS = -9089.61912705
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.94096138 eV
energy without entropy = -1358.93198318 energy(sigma->0) = -1358.93796865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.8306: real time 0.8305
SETDIJ: cpu time 0.0830: real time 0.0869
EDDAV: cpu time 105.5960: real time 105.5891
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2621: real time 1.2639
MIXING: cpu time 0.0534: real time 0.0534
--------------------------------------------
LOOP: cpu time 107.8292: real time 107.8279
eigenvalue-minimisations : 5344
total energy-change (2. order) : 0.3293285E-02 (-0.2364360E-03)
number of electron 966.9999598 magnetization
augmentation part 70.9534174 magnetization
Broyden mixing:
rms(total) = 0.14814E+00 rms(broyden)= 0.14814E+00
rms(prec ) = 0.16109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
2.5985 2.0804 1.0159 1.0159 0.8921 0.8921 0.9690 0.8780 0.5904 0.4462
0.4462 0.3055 0.3055 0.2379 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777991.22785842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.79373727
PAW double counting = 118606.19798393 -117802.73099658
entropy T*S EENTRO = -0.01576281
eigenvalues EBANDS = -9082.38631468
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.93766809 eV
energy without entropy = -1358.92190529 energy(sigma->0) = -1358.93241382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7706: real time 0.7704
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 106.1210: real time 106.1146
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 1.2746: real time 1.2768
MIXING: cpu time 0.0556: real time 0.0556
--------------------------------------------
LOOP: cpu time 108.3094: real time 108.3049
eigenvalue-minimisations : 5384
total energy-change (2. order) : 0.2380162E-02 (-0.9580785E-04)
number of electron 966.9999598 magnetization
augmentation part 70.9533966 magnetization
Broyden mixing:
rms(total) = 0.14858E+00 rms(broyden)= 0.14858E+00
rms(prec ) = 0.16146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
2.6086 2.2629 1.7676 1.7676 1.0064 1.0064 0.9864 0.7680 0.6111 0.6111
0.5880 0.4568 0.4568 0.1857 0.2407 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 722216.62676873
-Hartree energ DENC = -777998.09874809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.80480660
PAW double counting = 118577.38254315 -117773.91833547
entropy T*S EENTRO = -0.01992446
eigenvalues EBANDS = -9075.51717283
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.93528793 eV
energy without entropy = -1358.91536347 energy(sigma->0) = -1358.92864644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7759: real time 0.7757
SETDIJ: cpu time 0.0828: real time 0.0827