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 1.92
2 0.167 1.000 0.352- 82 1.77 63 1.77 80 1.85 97 1.85 93 1.92 76 1.92
3 0.000 0.250 0.563- 75 1.77 154 1.77 65 1.80 148 1.80 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 67 1.79 146 1.79 69 1.81 152 1.81
6 0.167 1.000 0.520- 72 1.76 89 1.77 85 1.79 68 1.79 90 1.81 71 1.81
7 1.000 0.250 0.401- 146 1.74 67 1.74 73 1.80 156 1.80 142 1.85 63 1.85 9 2.56
8 0.167 0.000 0.599- 68 1.74 85 1.74 75 1.79 94 1.80 81 1.85 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 0.000 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 1.92
12 0.167 0.500 0.352- 62 1.77 83 1.77 77 1.85 100 1.85 73 1.92 96 1.92
13 1.000 0.750 0.563- 174 1.77 95 1.77 168 1.80 85 1.80 170 1.81 91 1.81
14 0.167 0.500 0.438- 96 1.77 73 1.77 66 1.80 87 1.80 69 1.81 92 1.81
15 1.000 0.750 0.481- 91 1.76 170 1.76 166 1.79 87 1.79 89 1.81 172 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 1.80 162 1.85 83 1.85 19 2.56
18 0.167 0.500 0.599- 65 1.74 88 1.74 74 1.80 95 1.80 84 1.85 61 1.85 20 2.56
19 1.000 0.750 0.324- 180 1.66 97 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- 74 1.77 115 1.77 105 1.80 68 1.80 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 1.79 111 1.81 130 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 1.85 104 1.85 30 2.56
29 0.333 0.250 0.324- 80 1.66 117 1.67 62 1.67 103 1.67 27 2.56
30 0.500 1.000 0.676- 119 1.66 138 1.66 104 1.68 121 1.68 28 2.56
31 0.333 0.751 0.648- 121 1.77 84 1.77 98 1.85 139 1.86 94 1.92 135 1.92
32 0.500 0.500 0.352- 123 1.77 102 1.77 140 1.85 117 1.85 136 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 1.76 127 1.79 86 1.79 92 1.81 129 1.81
36 0.500 0.500 0.520- 109 1.77 132 1.77 128 1.79 105 1.79 131 1.81 110 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 1.74 135 1.80 114 1.80 124 1.85 101 1.85 40 2.55
39 0.333 0.750 0.324- 100 1.66 137 1.67 82 1.67 123 1.67 37 2.56
40 0.500 0.500 0.676- 124 1.67 101 1.67 118 1.67 139 1.67 38 2.55
41 0.667 0.249 0.648- 141 1.77 104 1.77 159 1.85 118 1.86 155 1.92 114 1.92
42 0.833 1.000 0.352- 143 1.77 162 1.77 177 1.85 160 1.85 156 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 1.76 106 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 1.000 0.599- 165 1.74 148 1.74 174 1.79 155 1.80 144 1.85 161 1.85 50 2.56
49 0.667 0.250 0.324- 157 1.66 120 1.67 143 1.67 102 1.67 47 2.56
50 0.834 1.000 0.676- 178 1.66 159 1.66 161 1.68 144 1.68 48 2.56
51 0.667 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 0.667 0.750 0.563- 175 1.77 134 1.77 128 1.80 165 1.80 171 1.81 130 1.81
54 0.833 0.500 0.438- 176 1.77 153 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 0.599- 168 1.74 145 1.74 175 1.80 154 1.80 141 1.85 164 1.85 60 2.56
59 0.667 0.750 0.324- 177 1.66 140 1.67 122 1.67 163 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 0.641- 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 0.102 0.641- 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 0.153 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 1.80
69 0.102 0.403 0.479- 16 1.76 5 1.81 14 1.81
70 0.268 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 0.479- 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 1.92
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 1.85
78 0.258 0.363 0.687- 20 1.66 21 1.85
79 0.075 0.137 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 1.85
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 0.602 0.641- 20 1.68 31 1.77 18 1.85
85 0.102 0.902 0.561- 8 1.74 6 1.79 13 1.80
86 0.268 0.847 0.440- 37 1.74 35 1.79 4 1.80
87 0.065 0.653 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 0.479- 6 1.77 15 1.81 4 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 0.479- 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 1.92
95 0.066 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 1.85
98 0.258 0.863 0.687- 10 1.66 31 1.85
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 1.67 21 1.76 38 1.85
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 0.102 0.641- 30 1.68 41 1.77 28 1.85
105 0.435 0.403 0.561- 38 1.74 36 1.79 23 1.80
106 0.602 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 0.479- 36 1.77 25 1.81 34 1.81
110 0.602 0.347 0.521- 45 1.76 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 0.479- 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 1.67 32 1.85
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 1.67 22 1.85
121 0.432 0.898 0.641- 30 1.68 31 1.77 28 1.85
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 1.67 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 0.653 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 0.479- 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 1.76 36 1.81 33 1.81
132 0.565 0.597 0.479- 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 0.848 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 1.67 22 1.85
138 0.591 0.863 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 0.398 0.641- 60 1.68 41 1.77 58 1.85
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 1.85
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 0.153 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 1.80
149 0.768 0.403 0.479- 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 0.732 0.153 0.521- 45 1.76 46 1.81 43 1.81
152 0.898 0.097 0.479- 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 0.152 0.603- 43 1.77 48 1.80 41 1.92
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 0.137 0.687- 50 1.66 41 1.85
160 0.909 0.112 0.313- 9 1.66 42 1.85
161 0.765 0.897 0.641- 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 1.80
166 0.935 0.847 0.440- 17 1.74 15 1.79 44 1.80
167 0.732 0.653 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 0.479- 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 0.479- 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 1.92
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 0.925 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 0.474 0.437 0.939-
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)
0.999878660 0.250035020 0.648513280
0.166674270 0.999956220 0.351885760
0.000015260 0.249911810 0.562707880
0.166684790 0.999935340 0.437676340
0.999985040 0.249947040 0.480839350
0.166691670 0.999977470 0.519542530
0.999987740 0.249954220 0.400882290
0.166622260 0.000125790 0.599480100
0.999991770 0.249949170 0.324229360
0.166407480 0.000321630 0.676137090
0.000083200 0.749858540 0.648514270
0.166672100 0.499949300 0.351885890
0.999950060 0.749990440 0.562707990
0.166684030 0.499921710 0.437675050
0.999982550 0.749959310 0.480838920
0.166657090 0.499966200 0.519539030
0.999991000 0.749956150 0.400882220
0.166633390 0.499981640 0.599481450
0.999992050 0.749950140 0.324228930
0.166585740 0.500004480 0.676135740
0.333322600 0.249996140 0.648604560
0.499990510 0.999950340 0.351901250
0.333372880 0.250171830 0.562783760
0.499980730 0.999935410 0.437677670
0.333369790 0.249988460 0.480881000
0.499984320 0.999950950 0.519536890
0.333335170 0.249945870 0.400899600
0.499985240 0.999952840 0.599509000
0.333323320 0.249954560 0.324226480
0.499987990 0.999946750 0.676156800
0.332929440 0.750549520 0.648387450
0.499990700 0.499951650 0.351917520
0.333348270 0.749917280 0.562699710
0.499982300 0.499928940 0.437718790
0.333339250 0.749932590 0.480853860
0.499981180 0.499945930 0.519645580
0.333327450 0.749930180 0.400891270
0.499991140 0.499972890 0.599735510
0.333322470 0.749941930 0.324225270
0.499990880 0.499973230 0.676147460
0.667043250 0.249389950 0.648389580
0.833306140 0.999931530 0.351889000
0.666622110 0.249987610 0.562702210
0.833290340 0.999972440 0.437677860
0.666628050 0.249938480 0.480855670
0.833269400 0.999916800 0.519544890
0.666644700 0.249970960 0.400892080
0.833330590 0.999768960 0.599482690
0.666661630 0.249956070 0.324226270
0.833546340 0.999559990 0.676134360
0.666585610 0.749790420 0.648612840
0.833307760 0.499936590 0.351889830
0.666576490 0.749715020 0.562790540
0.833288730 0.499985270 0.437676210
0.666598470 0.749899790 0.480882580
0.833302370 0.499936760 0.519539560
0.666639500 0.749956620 0.400900810
0.833329610 0.499918280 0.599482460
0.666661070 0.749945330 0.324228360
0.833390610 0.499901320 0.676135620
0.098686740 0.397811040 0.641351210
0.265214210 0.351837120 0.358983750
0.068152480 0.148125630 0.358984940
0.234596450 0.102397470 0.641392030
0.101598000 0.402459300 0.560531520
0.268222520 0.347394320 0.439826050
0.065133490 0.152537760 0.439811600
0.231793790 0.097567420 0.560555310
0.101772400 0.402843800 0.479441590
0.268474370 0.347145530 0.520928390
0.064890670 0.152847740 0.520895020
0.231575030 0.097097340 0.479452430
0.101011220 0.401661880 0.397685400
0.267840300 0.348594860 0.602722650
0.065649260 0.151640390 0.602633010
0.232318280 0.098272160 0.397688960
0.091428680 0.387491360 0.313263000
0.258211270 0.362875960 0.687141100
0.074700500 0.137429500 0.687029260
0.241853680 0.112473680 0.313255160
0.098656100 0.898029090 0.641306530
0.265210260 0.851830610 0.358979910
0.068149840 0.648123020 0.358984660
0.234425960 0.602321120 0.641313090
0.101591600 0.902489770 0.560526190
0.268214210 0.847382880 0.439816640
0.065126260 0.652531220 0.439811320
0.231714740 0.597588910 0.560536600
0.101773380 0.902850560 0.479442060
0.268461830 0.847065820 0.520908310
0.064847890 0.652848460 0.520897330
0.231551380 0.597101360 0.479448060
0.101009320 0.901668840 0.397685440
0.267702170 0.848363850 0.602664060
0.065551250 0.651612420 0.602643910
0.232314070 0.598266170 0.397688910
0.091426920 0.887492570 0.313263670
0.257972420 0.863060900 0.687081910
0.074977530 0.637184610 0.687053280
0.241853470 0.612465110 0.313256490
0.431882830 0.397885540 0.641775000
0.598601240 0.351842160 0.359000410
0.401383520 0.148045560 0.358993130
0.568227170 0.101626540 0.641332670
0.434908540 0.402580780 0.560714890
0.601505790 0.347374740 0.439829630
0.398477160 0.152535840 0.439830010
0.565155230 0.097360920 0.560559940
0.435098920 0.402856460 0.479492300
0.601716840 0.347053150 0.520929330
0.398273160 0.152947410 0.520936800
0.564888830 0.097054510 0.479450670
0.434314200 0.401656060 0.397703120
0.600997120 0.348258030 0.602747010
0.399079960 0.152027970 0.602730570
0.565664660 0.098237970 0.397690000
0.424847690 0.387406290 0.313275990
0.591782870 0.362369220 0.686988200
0.408547410 0.137325120 0.687128550
0.575136650 0.112499650 0.313277430
0.431741360 0.898311760 0.641325080
0.598594340 0.851844290 0.358993910
0.401376660 0.648044270 0.358999030
0.568024620 0.601937440 0.641772680
0.434812940 0.902542510 0.560558900
0.601494810 0.847362050 0.439831400
0.398465220 0.652521380 0.439829430
0.565048520 0.597307900 0.560713520
0.435078350 0.902839900 0.479450910
0.601690750 0.846945790 0.520939350
0.398249920 0.652838560 0.520928620
0.564865360 0.597036780 0.479492860
0.434308230 0.901649140 0.397689240
0.600866460 0.847853000 0.602736330
0.398963540 0.651641830 0.602744810
0.565656860 0.598234520 0.397704100
0.424845670 0.887393090 0.313275590
0.591417900 0.862556440 0.687133990
0.408230150 0.637656400 0.686984850
0.575132640 0.612486800 0.313280520
0.765566990 0.397564740 0.641309690
0.931835860 0.351773940 0.358984050
0.734768930 0.148058390 0.358982040
0.901303500 0.101867280 0.641308090
0.768250970 0.402307220 0.560537620
0.934845790 0.347372670 0.439811850
0.731757210 0.152512420 0.439816920
0.898371440 0.097400030 0.560527650
0.768414730 0.402793370 0.479448450
0.935116010 0.347051990 0.520898350
0.731506670 0.152827630 0.520909720
0.898193540 0.097045180 0.479443480
0.767666190 0.401626190 0.397689480
0.934420790 0.348288210 0.602643310
0.732262250 0.151540340 0.602665110
0.898969410 0.098229800 0.397686460
0.758128710 0.387430460 0.313258780
0.924988180 0.362723080 0.687058940
0.741993620 0.136846290 0.687087490
0.908559980 0.112408430 0.313264950
0.765345270 0.897481220 0.641393850
0.931833920 0.851772490 0.358984360
0.734765150 0.648053460 0.358985640
0.901281950 0.602083320 0.641350030
0.768164370 0.902317270 0.560558540
0.934840590 0.847367000 0.439811870
0.731746980 0.652502580 0.439827320
0.898362870 0.597445100 0.560532910
0.768394010 0.902796890 0.479453800
0.935073230 0.847047920 0.520895550
0.731482210 0.652744520 0.520931760
0.898192850 0.597059330 0.479442760
0.767661940 0.901621580 0.397689930
0.934316680 0.848255430 0.602633930
0.732096550 0.651273460 0.602729310
0.898966380 0.598235340 0.397686080
0.758128060 0.887422810 0.313256610
0.925256690 0.862458510 0.687030200
0.741769140 0.637018890 0.687144570
0.908558390 0.612409700 0.313265300
0.473703070 0.436919330 0.938938390
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)
0.99987866 0.25003502 0.64851328
0.16667427 0.99995622 0.35188576
0.00001526 0.24991181 0.56270788
0.16668479 0.99993534 0.43767634
0.99998504 0.24994704 0.48083935
0.16669167 0.99997747 0.51954253
0.99998774 0.24995422 0.40088229
0.16662226 0.00012579 0.59948010
0.99999177 0.24994917 0.32422936
0.16640748 0.00032163 0.67613709
0.00008320 0.74985854 0.64851427
0.16667210 0.49994930 0.35188589
0.99995006 0.74999044 0.56270799
0.16668403 0.49992171 0.43767505
0.99998255 0.74995931 0.48083892
0.16665709 0.49996620 0.51953903
0.99999100 0.74995615 0.40088222
0.16663339 0.49998164 0.59948145
0.99999205 0.74995014 0.32422893
0.16658574 0.50000448 0.67613574
0.33332260 0.24999614 0.64860456
0.49999051 0.99995034 0.35190125
0.33337288 0.25017183 0.56278376
0.49998073 0.99993541 0.43767767
0.33336979 0.24998846 0.48088100
0.49998432 0.99995095 0.51953689
0.33333517 0.24994587 0.40089960
0.49998524 0.99995284 0.59950900
0.33332332 0.24995456 0.32422648
0.49998799 0.99994675 0.67615680
0.33292944 0.75054952 0.64838745
0.49999070 0.49995165 0.35191752
0.33334827 0.74991728 0.56269971
0.49998230 0.49992894 0.43771879
0.33333925 0.74993259 0.48085386
0.49998118 0.49994593 0.51964558
0.33332745 0.74993018 0.40089127
0.49999114 0.49997289 0.59973551
0.33332247 0.74994193 0.32422527
0.49999088 0.49997323 0.67614746
0.66704325 0.24938995 0.64838958
0.83330614 0.99993153 0.35188900
0.66662211 0.24998761 0.56270221
0.83329034 0.99997244 0.43767786
0.66662805 0.24993848 0.48085567
0.83326940 0.99991680 0.51954489
0.66664470 0.24997096 0.40089208
0.83333059 0.99976896 0.59948269
0.66666163 0.24995607 0.32422627
0.83354634 0.99955999 0.67613436
0.66658561 0.74979042 0.64861284
0.83330776 0.49993659 0.35188983
0.66657649 0.74971502 0.56279054
0.83328873 0.49998527 0.43767621
0.66659847 0.74989979 0.48088258
0.83330237 0.49993676 0.51953956
0.66663950 0.74995662 0.40090081
0.83332961 0.49991828 0.59948246
0.66666107 0.74994533 0.32422836
0.83339061 0.49990132 0.67613562
0.09868674 0.39781104 0.64135121
0.26521421 0.35183712 0.35898375
0.06815248 0.14812563 0.35898494
0.23459645 0.10239747 0.64139203
0.10159800 0.40245930 0.56053152
0.26822252 0.34739432 0.43982605
0.06513349 0.15253776 0.43981160
0.23179379 0.09756742 0.56055531
0.10177240 0.40284380 0.47944159
0.26847437 0.34714553 0.52092839
0.06489067 0.15284774 0.52089502
0.23157503 0.09709734 0.47945243
0.10101122 0.40166188 0.39768540
0.26784030 0.34859486 0.60272265
0.06564926 0.15164039 0.60263301
0.23231828 0.09827216 0.39768896
0.09142868 0.38749136 0.31326300
0.25821127 0.36287596 0.68714110
0.07470050 0.13742950 0.68702926
0.24185368 0.11247368 0.31325516
0.09865610 0.89802909 0.64130653
0.26521026 0.85183061 0.35897991
0.06814984 0.64812302 0.35898466
0.23442596 0.60232112 0.64131309
0.10159160 0.90248977 0.56052619
0.26821421 0.84738288 0.43981664
0.06512626 0.65253122 0.43981132
0.23171474 0.59758891 0.56053660
0.10177338 0.90285056 0.47944206
0.26846183 0.84706582 0.52090831
0.06484789 0.65284846 0.52089733
0.23155138 0.59710136 0.47944806
0.10100932 0.90166884 0.39768544
0.26770217 0.84836385 0.60266406
0.06555125 0.65161242 0.60264391
0.23231407 0.59826617 0.39768891
0.09142692 0.88749257 0.31326367
0.25797242 0.86306090 0.68708191
0.07497753 0.63718461 0.68705328
0.24185347 0.61246511 0.31325649
0.43188283 0.39788554 0.64177500
0.59860124 0.35184216 0.35900041
0.40138352 0.14804556 0.35899313
0.56822717 0.10162654 0.64133267
0.43490854 0.40258078 0.56071489
0.60150579 0.34737474 0.43982963
0.39847716 0.15253584 0.43983001
0.56515523 0.09736092 0.56055994
0.43509892 0.40285646 0.47949230
0.60171684 0.34705315 0.52092933
0.39827316 0.15294741 0.52093680
0.56488883 0.09705451 0.47945067
0.43431420 0.40165606 0.39770312
0.60099712 0.34825803 0.60274701
0.39907996 0.15202797 0.60273057
0.56566466 0.09823797 0.39769000
0.42484769 0.38740629 0.31327599
0.59178287 0.36236922 0.68698820
0.40854741 0.13732512 0.68712855
0.57513665 0.11249965 0.31327743
0.43174136 0.89831176 0.64132508
0.59859434 0.85184429 0.35899391
0.40137666 0.64804427 0.35899903
0.56802462 0.60193744 0.64177268
0.43481294 0.90254251 0.56055890
0.60149481 0.84736205 0.43983140
0.39846522 0.65252138 0.43982943
0.56504852 0.59730790 0.56071352
0.43507835 0.90283990 0.47945091
0.60169075 0.84694579 0.52093935
0.39824992 0.65283856 0.52092862
0.56486536 0.59703678 0.47949286
0.43430823 0.90164914 0.39768924
0.60086646 0.84785300 0.60273633
0.39896354 0.65164183 0.60274481
0.56565686 0.59823452 0.39770410
0.42484567 0.88739309 0.31327559
0.59141790 0.86255644 0.68713399
0.40823015 0.63765640 0.68698485
0.57513264 0.61248680 0.31328052
0.76556699 0.39756474 0.64130969
0.93183586 0.35177394 0.35898405
0.73476893 0.14805839 0.35898204
0.90130350 0.10186728 0.64130809
0.76825097 0.40230722 0.56053762
0.93484579 0.34737267 0.43981185
0.73175721 0.15251242 0.43981692
0.89837144 0.09740003 0.56052765
0.76841473 0.40279337 0.47944845
0.93511601 0.34705199 0.52089835
0.73150667 0.15282763 0.52090972
0.89819354 0.09704518 0.47944348
0.76766619 0.40162619 0.39768948
0.93442079 0.34828821 0.60264331
0.73226225 0.15154034 0.60266511
0.89896941 0.09822980 0.39768646
0.75812871 0.38743046 0.31325878
0.92498818 0.36272308 0.68705894
0.74199362 0.13684629 0.68708749
0.90855998 0.11240843 0.31326495
0.76534527 0.89748122 0.64139385
0.93183392 0.85177249 0.35898436
0.73476515 0.64805346 0.35898564
0.90128195 0.60208332 0.64135003
0.76816437 0.90231727 0.56055854
0.93484059 0.84736700 0.43981187
0.73174698 0.65250258 0.43982732
0.89836287 0.59744510 0.56053291
0.76839401 0.90279689 0.47945380
0.93507323 0.84704792 0.52089555
0.73148221 0.65274452 0.52093176
0.89819285 0.59705933 0.47944276
0.76766194 0.90162158 0.39768993
0.93431668 0.84825543 0.60263393
0.73209655 0.65127346 0.60272931
0.89896638 0.59823534 0.39768608
0.75812806 0.88742281 0.31325661
0.92525669 0.86245851 0.68703020
0.74176914 0.63701889 0.68714457
0.90855839 0.61240970 0.31326530
0.47370307 0.43691933 0.93893839
position of ions in cartesian coordinates (Angst):
12.54069813 2.09066282 21.65395570
2.09046536 8.36111393 11.74951831
0.00019139 2.08963260 18.78890052
2.09059731 8.36093935 14.61407864
12.54203237 2.08992718 16.05529802
2.09068360 8.36129162 17.34760301
12.54206623 2.08998721 13.38551980
2.08981304 0.00105179 20.01673046
12.54211678 2.08994499 10.82606696
2.08711922 0.00268930 22.57631886
0.00104351 6.26992719 21.65398875
2.09043815 4.18031607 11.74952265
12.54159364 6.27103006 18.78890419
2.09058777 4.18008538 14.61403557
12.54200114 6.27076977 16.05528366
2.09024989 4.18045738 17.34748614
12.54210712 6.27074335 13.38551746
2.08995264 4.18058648 20.01677554
12.54212029 6.27069310 10.82605261
2.08935500 4.18077746 22.57627378
4.18060538 2.09033772 21.65700355
6.27099097 8.36106477 11.75003552
4.18123600 2.09180675 18.79143416
6.27086831 8.36093993 14.61412305
4.18119725 2.09027351 16.05668872
6.27091334 8.36106987 17.34741469
4.18076304 2.08991739 13.38609778
6.27092488 8.36108567 20.01769544
4.18061441 2.08999005 10.82597080
6.27095937 8.36103475 22.57697698
4.17567428 6.27570480 21.64975421
6.27099336 4.18033572 11.75057878
4.18092734 6.27041834 18.78862772
6.27088800 4.18014583 14.61549606
4.18081421 6.27054635 16.05578251
6.27087396 4.18028789 17.35104386
4.18066621 6.27052620 13.38581964
6.27099888 4.18051332 20.02525864
4.18060375 6.27062445 10.82593040
6.27099561 4.18051616 22.57666511
8.36620319 2.08526908 21.64982533
10.45150894 8.36090749 11.74962649
8.36092116 2.09026640 18.78871120
10.45131077 8.36124956 14.61412940
8.36099566 2.08985560 16.05584295
10.45104813 8.36078432 17.34768181
8.36120449 2.09012718 13.38584669
10.45181559 8.35954816 20.01681694
8.36141683 2.09000268 10.82596379
10.45452158 8.35780087 22.57622770
8.36046337 6.26935760 21.65728002
10.45152925 4.18020980 11.74965421
8.36034898 6.26872715 18.79166055
10.45129058 4.18061684 14.61407430
8.36062466 6.27027210 16.05674148
10.45146165 4.18021122 17.34750384
8.36113927 6.27074728 13.38613818
10.45180330 4.18005670 20.01680926
8.36140981 6.27065288 10.82603357
10.45256838 4.17991489 22.57626977
1.23775080 3.32628905 21.41481310
3.32637497 2.94187904 11.98652126
0.85478340 1.23854949 11.98656099
2.94236029 0.85619440 21.41617609
1.27426447 3.36515539 18.71623153
3.36410585 2.90473066 14.68585778
0.81691856 1.27544143 14.68537530
2.90720871 0.81580803 18.71702588
1.27645183 3.36837038 16.00862661
3.36726461 2.90265041 17.39387708
0.81387306 1.27803332 17.39276285
2.90446497 0.81187747 16.00898856
1.26690494 3.35848778 13.27877516
3.35931197 2.91476895 20.12499969
0.82338746 1.26793809 20.12200660
2.91378698 0.82170070 13.27889403
1.14671862 3.24000126 10.45989856
3.23854255 3.03418008 22.94374440
0.93691011 1.14911402 22.94001005
3.03338206 0.94044643 10.45963678
1.23736651 7.50885228 21.41332123
3.32632543 7.12256461 11.98639304
0.85475029 5.41926767 11.98655165
2.94022196 5.03629600 21.41354027
1.27418420 7.54615016 18.71605356
3.36400163 7.08537500 14.68554358
0.81682788 5.45612675 14.68536595
2.90621725 4.99672772 18.71640115
1.27646412 7.54916690 16.00864230
3.36710733 7.08272391 17.39320661
0.81333650 5.45877934 17.39283998
2.90416835 4.99265108 16.00884264
1.26688111 7.53928597 13.27877649
3.35757951 7.09357736 20.12304336
0.82215820 5.44844422 20.12237055
2.91373418 5.00239062 13.27889236
1.14669654 7.42075137 10.45992093
3.23554685 7.21646645 22.94176804
0.94038468 5.32780637 22.94081208
3.03337943 5.12111477 10.45968119
5.41676947 3.32691198 21.42896352
7.50778844 2.94192118 11.98707754
5.03424041 1.23787999 11.98683446
7.12683018 0.84974828 21.41419405
5.45471859 3.36617114 18.72235428
7.54421795 2.90456694 14.68597732
4.99778821 1.27542538 14.68599001
7.08830123 0.81408139 18.71718048
5.45710638 3.36847623 16.01031982
7.54686498 2.90187797 17.39390847
4.99522959 1.27886671 17.39415789
7.08495998 0.81151934 16.00892979
5.44726425 3.35843911 13.27936683
7.53783810 2.91195255 20.12581308
5.00534866 1.27117883 20.12526414
7.09469061 0.82141482 13.27892875
5.32853319 3.23928995 10.46033230
7.42227095 3.02994299 22.93863905
5.12409150 1.14824124 22.94332535
7.21349039 0.94066357 10.46038038
5.41499512 7.51121582 21.41394062
7.50770190 7.12267899 11.98686050
5.03415437 5.41860920 11.98703146
7.12428975 5.03308787 21.42888605
5.45351955 7.54659115 18.71714575
7.54408024 7.08520083 14.68603642
4.99763845 5.45604447 14.68597064
7.08696285 4.99437806 18.72230854
5.45684838 7.54907777 16.00893780
7.54653776 7.08172028 17.39424304
4.99493811 5.45869656 17.39388476
7.08466562 4.99211110 16.01033852
5.44718937 7.53912125 13.27890338
7.53619933 7.08930590 20.12545647
5.00388849 5.44869013 20.12573962
7.09459278 5.00212597 13.27939955
5.32850786 7.41991957 10.46031894
7.41769341 7.21224842 22.94350700
5.12011235 5.33175124 22.93852719
7.21344010 5.12129613 10.46048355
9.60190961 3.32422962 21.41342675
11.68729036 2.94135076 11.98653128
9.21563357 1.23798727 11.98646416
11.30434678 0.85176122 21.41337332
9.63557268 3.36388377 18.71643521
11.72504156 2.90454963 14.68538364
9.17785991 1.27522955 14.68555293
11.26757224 0.81440840 18.71610231
9.63762659 3.36794871 16.00885566
11.72843072 2.90186827 17.39287404
9.17471759 1.27786517 17.39325369
11.26534098 0.81144133 16.00868971
9.62823824 3.35818936 13.27891139
11.71971112 2.91220490 20.12235052
9.18419424 1.26710152 20.12307842
11.27507211 0.82134651 13.27881055
9.50861707 3.23949204 10.45975765
11.60140525 3.03290178 22.94100107
9.30624722 1.14423752 22.94195435
11.39535915 0.93990084 10.45996367
9.59912875 7.50427127 21.41623686
11.68726603 7.12207864 11.98654163
9.21558616 5.41868604 11.98658437
11.30407650 5.03430764 21.41477370
9.63448652 7.54470781 18.71713373
11.72497634 7.08524222 14.68538431
9.17773161 5.45588727 14.68590019
11.26746476 4.99552525 18.71627794
9.63736672 7.54871814 16.00903430
11.72789417 7.08257424 17.39278055
9.17441080 5.45791025 17.39398961
11.26533233 4.99229965 16.00866567
9.62818494 7.53889081 13.27892642
11.71840535 7.09267081 20.12203732
9.18211599 5.44561001 20.12522207
11.27503411 5.00213283 13.27879786
9.50860892 7.42016808 10.45968520
11.60477296 7.21142958 22.94004143
9.30343174 5.32642071 22.94386026
11.39533921 5.12065146 10.45997536
5.94128812 3.65329224 31.35129368
--------------------------------------------------------------------------------------------------------
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 1456925. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 20286. 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 1393
Maximum index for augmentation-charges 2100 (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 0.0848: real time 0.0848
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.9548: real time 0.9546
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 97.9896: real time 97.9936
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 99.0328: real time 99.0365
eigenvalue-minimisations : 4944
total energy-change (2. order) : 0.8179213E+04 (-0.4204562E+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 = 714973.08245454
-Hartree energ DENC = -768337.91031069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.10761936
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.01575887
eigenvalues EBANDS = -1842.51039649
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8179.21323249 eV
energy without entropy = 8179.22899136 energy(sigma->0) = 8179.21848545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 116.0106: real time 116.0240
DOS: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 116.0149: real time 116.0283
eigenvalue-minimisations : 6056
total energy-change (2. order) :-0.8653727E+04 (-0.8396114E+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 = 714973.08245454
-Hartree energ DENC = -768337.91031069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.10761936
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = 0.00347881
eigenvalues EBANDS = -10496.25632165
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.51345499 eV
energy without entropy = -474.51693380 energy(sigma->0) = -474.51461459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 104.9803: real time 105.0022
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 104.9840: real time 105.0059
eigenvalue-minimisations : 5336
total energy-change (2. order) :-0.1010044E+04 (-0.1003521E+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 = 714973.08245454
-Hartree energ DENC = -768337.91031069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.10761936
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08095865
eigenvalues EBANDS = -11506.21579968
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484.55737048 eV
energy without entropy = -1484.47641183 energy(sigma->0) = -1484.53038426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 105.1924: real time 105.2091
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 105.1962: real time 105.2128
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.2523455E+02 (-0.2513241E+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 = 714973.08245454
-Hartree energ DENC = -768337.91031069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.10761936
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08187634
eigenvalues EBANDS = -11531.44943315
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1509.79192164 eV
energy without entropy = -1509.71004530 energy(sigma->0) = -1509.76462953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 106.1372: real time 106.1511
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5450: real time 1.5539
MIXING: cpu time 0.0309: real time 0.0309
--------------------------------------------
LOOP: cpu time 107.7168: real time 107.7396
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.7702274E+00 (-0.7685631E+00)
number of electron 966.9999035 magnetization
augmentation part 87.0597730 magnetization
Broyden mixing:
rms(total) = 0.93918E+01 rms(broyden)= 0.93854E+01
rms(prec ) = 0.95744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -768337.91031069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2923.10761936
PAW double counting = 47412.57301429 -46577.91816411
entropy T*S EENTRO = -0.08191890
eigenvalues EBANDS = -11532.21961795
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1510.56214901 eV
energy without entropy = -1510.48023010 energy(sigma->0) = -1510.53484271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.8646: real time 0.8644
SETDIJ: cpu time 0.0840: real time 0.0839
EDDAV: cpu time 101.6972: real time 101.7134
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.6183: real time 1.6264
MIXING: cpu time 0.0300: real time 0.0300
--------------------------------------------
LOOP: cpu time 104.2980: real time 104.3221
eigenvalue-minimisations : 5072
total energy-change (2. order) : 0.1486210E+03 (-0.6323823E+02)
number of electron 966.9999182 magnetization
augmentation part 72.1477687 magnetization
Broyden mixing:
rms(total) = 0.42967E+01 rms(broyden)= 0.42937E+01
rms(prec ) = 0.43222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770223.24988894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3040.44469633
PAW double counting = 73701.26901606 -72898.07636362
entropy T*S EENTRO = 0.07956915
eigenvalues EBANDS = -9584.29545149
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1361.94119350 eV
energy without entropy = -1362.02076266 energy(sigma->0) = -1361.96771656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.8735: real time 0.8733
SETDIJ: cpu time 0.0832: real time 0.0832
EDDAV: cpu time 105.2095: real time 105.2181
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.7944: real time 1.8033
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 107.9954: real time 108.0126
eigenvalue-minimisations : 5296
total energy-change (2. order) : 0.1357145E+01 (-0.2815723E+01)
number of electron 966.9999220 magnetization
augmentation part 70.7339583 magnetization
Broyden mixing:
rms(total) = 0.20121E+01 rms(broyden)= 0.20114E+01
rms(prec ) = 0.20527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
0.9858 1.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770257.53063885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.39974779
PAW double counting = 99190.25560033 -98386.72214506
entropy T*S EENTRO = -0.11147325
eigenvalues EBANDS = -9563.76236854
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1360.58404858 eV
energy without entropy = -1360.47257533 energy(sigma->0) = -1360.54689083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8581: real time 0.8578
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 107.4407: real time 107.4506
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.4941: real time 1.4960
MIXING: cpu time 0.0292: real time 0.0292
--------------------------------------------
LOOP: cpu time 109.9090: real time 109.9205
eigenvalue-minimisations : 5440
total energy-change (2. order) :-0.1832870E+01 (-0.4497905E+01)
number of electron 966.9999184 magnetization
augmentation part 71.1149595 magnetization
Broyden mixing:
rms(total) = 0.14140E+01 rms(broyden)= 0.14132E+01
rms(prec ) = 0.14599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
1.5121 1.2058 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770604.07354406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3057.73085576
PAW double counting = 109188.43205718 -108383.86827271
entropy T*S EENTRO = 0.06694166
eigenvalues EBANDS = -9222.59218563
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1362.41691880 eV
energy without entropy = -1362.48386046 energy(sigma->0) = -1362.43923269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.8041: real time 0.8039
SETDIJ: cpu time 0.0838: real time 0.0838
EDDAV: cpu time 102.7844: real time 102.7907
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.6408: real time 1.6514
MIXING: cpu time 0.0345: real time 0.0344
--------------------------------------------
LOOP: cpu time 105.3516: real time 105.3683
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.3480892E+01 (-0.4873579E+00)
number of electron 966.9999184 magnetization
augmentation part 71.0538957 magnetization
Broyden mixing:
rms(total) = 0.83450E+00 rms(broyden)= 0.83448E+00
rms(prec ) = 0.89426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.1536 1.3428 0.9804 0.6826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770522.84679840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3060.97755094
PAW double counting = 114930.07094711 -114126.11787430
entropy T*S EENTRO = 0.15798378
eigenvalues EBANDS = -9303.06506459
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.93602645 eV
energy without entropy = -1359.09401024 energy(sigma->0) = -1358.98868772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.8806: real time 0.8803
SETDIJ: cpu time 0.0829: real time 0.0829
EDDAV: cpu time 118.0815: real time 118.0727
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.4170: real time 1.4188
MIXING: cpu time 0.0326: real time 0.0326
--------------------------------------------
LOOP: cpu time 120.4984: real time 120.4912
eigenvalue-minimisations : 6120
total energy-change (2. order) :-0.1463050E+02 (-0.6003579E+01)
number of electron 966.9999289 magnetization
augmentation part 69.2535877 magnetization
Broyden mixing:
rms(total) = 0.41838E+01 rms(broyden)= 0.41823E+01
rms(prec ) = 0.45201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.4450 1.2730 1.0274 0.4431 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770176.77839815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.40589291
PAW double counting = 118270.88795716 -117467.47315525
entropy T*S EENTRO = -0.04272474
eigenvalues EBANDS = -9666.45332427
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.56652333 eV
energy without entropy = -1373.52379859 energy(sigma->0) = -1373.55228175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7835: real time 0.7832
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 102.8106: real time 102.8081
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 1.2724: real time 1.2748
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 104.9883: real time 104.9880
eigenvalue-minimisations : 5176
total energy-change (2. order) : 0.1434353E+02 (-0.3319704E+00)
number of electron 966.9999211 magnetization
augmentation part 71.0444171 magnetization
Broyden mixing:
rms(total) = 0.36404E+00 rms(broyden)= 0.35832E+00
rms(prec ) = 0.38532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.5373 1.2418 1.1004 0.4849 0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770419.01674343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.11366441
PAW double counting = 119769.72530526 -118965.87632362
entropy T*S EENTRO = -0.08654261
eigenvalues EBANDS = -9409.96957740
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.22298840 eV
energy without entropy = -1359.13644578 energy(sigma->0) = -1359.19414086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7959: real time 0.7957
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 107.5412: real time 107.5420
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 1.5564: real time 1.5642
MIXING: cpu time 0.0354: real time 0.0354
--------------------------------------------
LOOP: cpu time 110.0174: real time 110.0258
eigenvalue-minimisations : 5488
total energy-change (2. order) : 0.1439129E+00 (-0.2685574E-01)
number of electron 966.9999212 magnetization
augmentation part 71.0203821 magnetization
Broyden mixing:
rms(total) = 0.29401E+00 rms(broyden)= 0.29371E+00
rms(prec ) = 0.31751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
2.5442 1.2723 1.0981 0.5352 0.5352 0.4630 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770485.51725548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3064.80363849
PAW double counting = 119893.14337237 -119089.47109303
entropy T*S EENTRO = -0.08652962
eigenvalues EBANDS = -9343.83843725
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1359.07907552 eV
energy without entropy = -1358.99254589 energy(sigma->0) = -1359.05023231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.8238: real time 0.8280
SETDIJ: cpu time 0.0844: real time 0.0844
EDDAV: cpu time 108.9750: real time 108.9732
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2777: real time 1.2794
MIXING: cpu time 0.0374: real time 0.0374
--------------------------------------------
LOOP: cpu time 111.2023: real time 111.2077
eigenvalue-minimisations : 5552
total energy-change (2. order) : 0.1004825E+00 (-0.8160455E-02)
number of electron 966.9999211 magnetization
augmentation part 70.9674791 magnetization
Broyden mixing:
rms(total) = 0.26057E+00 rms(broyden)= 0.26054E+00
rms(prec ) = 0.28264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.6078 1.4348 1.0752 0.9210 0.9210 0.6518 0.4342 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770530.02922294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.10808145
PAW double counting = 119672.30203899 -118868.71239937
entropy T*S EENTRO = -0.08424341
eigenvalues EBANDS = -9299.45007672
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.97859300 eV
energy without entropy = -1358.89434959 energy(sigma->0) = -1358.95051186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7815: real time 0.7813
SETDIJ: cpu time 0.0838: real time 0.0838
EDDAV: cpu time 124.6510: real time 124.6395
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2653: real time 1.2673
MIXING: cpu time 0.0396: real time 0.0396
--------------------------------------------
LOOP: cpu time 126.8252: real time 126.8155
eigenvalue-minimisations : 6568
total energy-change (2. order) : 0.1292943E+00 (-0.1537452E-01)
number of electron 966.9999207 magnetization
augmentation part 70.9712391 magnetization
Broyden mixing:
rms(total) = 0.86698E-01 rms(broyden)= 0.86467E-01
rms(prec ) = 0.94252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.5667 1.5663 1.0994 1.0994 1.0606 0.6669 0.6669 0.4463 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770600.38375283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.33215717
PAW double counting = 119226.40555094 -118422.82772420
entropy T*S EENTRO = -0.02453034
eigenvalues EBANDS = -9229.23822843
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84929869 eV
energy without entropy = -1358.82476835 energy(sigma->0) = -1358.84112191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7746: real time 0.7744
SETDIJ: cpu time 0.0835: real time 0.0835
EDDAV: cpu time 104.7767: real time 104.7787
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2816: real time 1.2835
MIXING: cpu time 0.0423: real time 0.0423
--------------------------------------------
LOOP: cpu time 106.9627: real time 106.9665
eigenvalue-minimisations : 5280
total energy-change (2. order) :-0.1102141E-01 (-0.9643806E-02)
number of electron 966.9999198 magnetization
augmentation part 70.9581528 magnetization
Broyden mixing:
rms(total) = 0.22452E+00 rms(broyden)= 0.22427E+00
rms(prec ) = 0.24588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
2.5504 1.6499 1.0779 1.0779 1.0385 0.6571 0.6571 0.3271 0.4297 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770644.06946692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.56267959
PAW double counting = 118748.46843040 -117944.93922171
entropy T*S EENTRO = 0.03423559
eigenvalues EBANDS = -9185.80420605
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.86032010 eV
energy without entropy = -1358.89455569 energy(sigma->0) = -1358.87173197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.7849: real time 0.7847
SETDIJ: cpu time 0.0837: real time 0.0837
EDDAV: cpu time 101.6614: real time 101.6628
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.2526: real time 1.2525
MIXING: cpu time 0.0441: real time 0.0441
--------------------------------------------
LOOP: cpu time 103.8307: real time 103.8425
eigenvalue-minimisations : 5080
total energy-change (2. order) : 0.1277284E-01 (-0.8734994E-02)
number of electron 966.9999204 magnetization
augmentation part 70.9443882 magnetization
Broyden mixing:
rms(total) = 0.41210E-01 rms(broyden)= 0.40794E-01
rms(prec ) = 0.45315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
2.6209 2.1299 1.0470 1.0470 1.0609 0.9567 0.9567 0.4729 0.3214 0.3923
0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770633.03718467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.55980306
PAW double counting = 118685.62215293 -117882.09666215
entropy T*S EENTRO = -0.02391841
eigenvalues EBANDS = -9196.75896703
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84754726 eV
energy without entropy = -1358.82362886 energy(sigma->0) = -1358.83957446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7759: real time 0.7758
SETDIJ: cpu time 0.0834: real time 0.0834
EDDAV: cpu time 118.2470: real time 118.2476
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.2455: real time 1.2479
MIXING: cpu time 0.0463: real time 0.0463
--------------------------------------------
LOOP: cpu time 120.4032: real time 120.4060
eigenvalue-minimisations : 6144
total energy-change (2. order) : 0.5647836E-03 (-0.1030279E-02)
number of electron 966.9999204 magnetization
augmentation part 70.9374053 magnetization
Broyden mixing:
rms(total) = 0.45517E-01 rms(broyden)= 0.45504E-01
rms(prec ) = 0.51222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.5097 2.1821 1.0684 1.0684 1.0852 1.0852 0.9764 0.9764 0.5084 0.4029
0.4029 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770656.54582175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.79772934
PAW double counting = 118425.26347175 -117621.82107127
entropy T*S EENTRO = -0.01799395
eigenvalues EBANDS = -9173.41052560
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84698248 eV
energy without entropy = -1358.82898853 energy(sigma->0) = -1358.84098450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7805: real time 0.7803
SETDIJ: cpu time 0.0831: real time 0.0830
EDDAV: cpu time 102.3333: real time 102.3293
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2667: real time 1.2685
MIXING: cpu time 0.0490: real time 0.0489
--------------------------------------------
LOOP: cpu time 104.5165: real time 104.5141
eigenvalue-minimisations : 5144
total energy-change (2. order) :-0.2791374E-02 (-0.3085049E-03)
number of electron 966.9999207 magnetization
augmentation part 70.9261028 magnetization
Broyden mixing:
rms(total) = 0.86352E-01 rms(broyden)= 0.86272E-01
rms(prec ) = 0.94274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
2.3971 2.2477 1.4477 1.4477 1.0311 1.0311 0.9341 0.9341 0.6723 0.4815
0.3903 0.3903 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770655.25300604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.78081340
PAW double counting = 118387.46696632 -117584.02592593
entropy T*S EENTRO = -0.04978185
eigenvalues EBANDS = -9174.65606875
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84977385 eV
energy without entropy = -1358.79999200 energy(sigma->0) = -1358.83317990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7718: real time 0.7717
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 119.7862: real time 119.7801
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2746: real time 1.2763
MIXING: cpu time 0.0515: real time 0.0515
--------------------------------------------
LOOP: cpu time 121.9713: real time 121.9668
eigenvalue-minimisations : 6256
total energy-change (2. order) : 0.1128575E-02 (-0.3648572E-03)
number of electron 966.9999204 magnetization
augmentation part 70.9392034 magnetization
Broyden mixing:
rms(total) = 0.44463E-01 rms(broyden)= 0.44335E-01
rms(prec ) = 0.49272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.7042 2.7042 1.8676 1.0524 1.0524 1.2540 0.9355 0.9355 0.8080 0.4996
0.4265 0.3855 0.3855 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770673.38335935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.75204399
PAW double counting = 118336.29029783 -117532.83591942
entropy T*S EENTRO = -0.02312210
eigenvalues EBANDS = -9156.53581523
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.84864528 eV
energy without entropy = -1358.82552318 energy(sigma->0) = -1358.84093791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7851: real time 0.7850
SETDIJ: cpu time 0.0838: real time 0.0838
EDDAV: cpu time 103.7151: real time 103.7118
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2811: real time 1.2831
MIXING: cpu time 0.0546: real time 0.0546
--------------------------------------------
LOOP: cpu time 105.9237: real time 105.9223
eigenvalue-minimisations : 5200
total energy-change (2. order) :-0.3477442E-02 (-0.3435509E-03)
number of electron 966.9999203 magnetization
augmentation part 70.9468493 magnetization
Broyden mixing:
rms(total) = 0.62350E-01 rms(broyden)= 0.62321E-01
rms(prec ) = 0.68409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
3.8129 2.6088 1.9172 1.0020 1.0020 0.9475 0.9475 1.0049 1.0049 1.0132
0.4923 0.3972 0.3972 0.3159 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770684.23170792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.74908638
PAW double counting = 118292.70063197 -117489.24708790
entropy T*S EENTRO = -0.02203557
eigenvalues EBANDS = -9145.68823869
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85212272 eV
energy without entropy = -1358.83008716 energy(sigma->0) = -1358.84477753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7782: real time 0.7780
SETDIJ: cpu time 0.0833: real time 0.0832
EDDAV: cpu time 103.0810: real time 103.0795
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.2503: real time 1.2519
MIXING: cpu time 0.0567: real time 0.0567
--------------------------------------------
LOOP: cpu time 105.2540: real time 105.2538
eigenvalue-minimisations : 5152
total energy-change (2. order) :-0.4417652E-02 (-0.2232367E-03)
number of electron 966.9999207 magnetization
augmentation part 70.9333297 magnetization
Broyden mixing:
rms(total) = 0.83552E-01 rms(broyden)= 0.83459E-01
rms(prec ) = 0.91012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
3.9427 2.6413 2.1329 1.0199 1.0199 0.9961 0.9961 1.0133 1.0133 0.9121
0.5069 0.3972 0.3972 0.3713 0.3247 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770681.63458806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.79781985
PAW double counting = 118289.19642236 -117485.76768101
entropy T*S EENTRO = -0.05578833
eigenvalues EBANDS = -9148.27995417
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85654037 eV
energy without entropy = -1358.80075204 energy(sigma->0) = -1358.83794426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7752: real time 0.7750
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 122.7996: real time 122.7910
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.2836: real time 1.2849
MIXING: cpu time 0.0603: real time 0.0603
--------------------------------------------
LOOP: cpu time 125.0058: real time 124.9981
eigenvalue-minimisations : 6464
total energy-change (2. order) : 0.8068206E-03 (-0.8685397E-04)
number of electron 966.9999206 magnetization
augmentation part 70.9355492 magnetization
Broyden mixing:
rms(total) = 0.23748E-01 rms(broyden)= 0.23729E-01
rms(prec ) = 0.25896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
5.1823 2.6102 2.3194 1.0443 1.0443 1.0562 1.0562 1.1200 1.1200 0.9554
0.7204 0.7204 0.4805 0.3904 0.3904 0.3174 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.82676839
Ewald energy TEWEN = 714973.08245454
-Hartree energ DENC = -770689.99547170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3065.82659982
PAW double counting = 118310.21725526 -117506.79315980
entropy T*S EENTRO = -0.04485412
eigenvalues EBANDS = -9139.95333200
atomic energy EATOM = 58714.97800607
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1358.85573355 eV
energy without entropy = -1358.81087943 energy(sigma->0) = -1358.84078218
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----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7772: real time 0.7770
SETDIJ: cpu time 0.0825: real time 0.0824