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 2022.10.31 23:24:46
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 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
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 N 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: (Si43C30N24)3 SiC + Si3N4 gap=5 (redo-3)
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 0.133 0.011 0.135- 127 1.90 91 1.90 129 1.90 124 1.90
2 0.133 0.011 0.324- 128 1.90 92 1.90 130 1.90 125 1.90
3 0.133 0.011 0.512- 131 1.90 126 1.90
4 0.299 0.177 0.041- 93 1.90 129 1.90
5 0.299 0.177 0.229- 94 1.90 91 1.90 130 1.90 147 1.90
6 0.299 0.177 0.418- 92 1.90 148 1.90 95 1.90 131 1.90
7 0.399 0.077 0.135- 99 1.90 91 1.90 144 1.90 93 1.90
8 0.399 0.077 0.324- 100 1.90 92 1.90 145 1.90 94 1.90
9 0.399 0.077 0.512- 146 1.90 95 1.90
10 0.466 0.344 0.135- 147 1.90 104 1.90 149 1.90 93 1.90
11 0.466 0.344 0.324- 148 1.90 105 1.90 150 1.90 94 1.90
12 0.466 0.344 0.512- 151 1.90 95 1.90
13 0.499 0.977 0.041- 96 1.90 144 1.90
14 0.499 0.977 0.229- 97 1.90 157 1.90 145 1.90 99 1.90
15 0.499 0.977 0.418- 158 1.90 100 1.90 98 1.90 146 1.90
16 0.566 0.244 0.041- 93 1.90 101 1.90
17 0.566 0.244 0.229- 104 1.90 94 1.90 99 1.90 102 1.90
18 0.566 0.244 0.418- 105 1.90 100 1.90 95 1.90 103 1.90
19 0.666 0.144 0.135- 99 1.90 112 1.90 101 1.90 96 1.90
20 0.666 0.144 0.324- 100 1.90 113 1.90 102 1.90 97 1.90
21 0.666 0.144 0.512- 103 1.90 98 1.90
22 0.633 0.511 0.041- 149 1.90 106 1.90
23 0.633 0.511 0.229- 150 1.90 107 1.90 159 1.90 104 1.90
24 0.633 0.511 0.418- 160 1.90 105 1.90 151 1.90 108 1.90
25 0.733 0.411 0.135- 104 1.90 117 1.90 106 1.90 101 1.90
26 0.733 0.411 0.324- 105 1.90 118 1.90 107 1.90 102 1.90
27 0.733 0.411 0.512- 108 1.90 103 1.90
28 0.799 0.677 0.135- 122 1.90 159 1.90 106 1.90 161 1.90
29 0.799 0.677 0.324- 123 1.90 160 1.90 107 1.90 162 1.90
30 0.799 0.677 0.512- 108 1.90 163 1.90
31 0.766 0.044 0.041- 96 1.90 109 1.90
32 0.766 0.044 0.229- 112 1.90 97 1.90 164 1.90 110 1.90
33 0.766 0.044 0.418- 113 1.90 165 1.90 98 1.90 111 1.90
34 0.833 0.311 0.041- 101 1.90 114 1.90
35 0.833 0.311 0.229- 102 1.90 115 1.90 117 1.90 112 1.90
36 0.833 0.311 0.418- 118 1.90 113 1.90 103 1.90 116 1.90
37 0.933 0.211 0.135- 112 1.90 132 1.90 114 1.90 109 1.90
38 0.933 0.211 0.324- 113 1.90 133 1.90 115 1.90 110 1.90
39 0.933 0.211 0.512- 116 1.90 111 1.90
40 0.899 0.577 0.041- 119 1.90 106 1.90
41 0.899 0.577 0.229- 120 1.90 117 1.90 107 1.90 122 1.90
42 0.899 0.577 0.418- 118 1.90 123 1.90 121 1.90 108 1.90
43 0.999 0.477 0.135- 137 1.90 117 1.90 114 1.90 119 1.90
44 0.999 0.477 0.324- 138 1.90 118 1.90 115 1.90 120 1.90
45 0.999 0.477 0.512- 116 1.90 121 1.90
46 0.966 0.844 0.041- 161 1.90 124 1.90
47 0.966 0.844 0.229- 127 1.90 162 1.90 122 1.90 125 1.90
48 0.966 0.844 0.418- 128 1.90 123 1.90 163 1.90 126 1.90
49 0.066 0.744 0.135- 122 1.90 142 1.90 124 1.90 119 1.90
50 0.066 0.744 0.324- 123 1.90 143 1.90 125 1.90 120 1.90
51 0.066 0.744 0.512- 126 1.90 121 1.90
52 0.033 0.111 0.041- 109 1.90 129 1.90
53 0.033 0.111 0.229- 110 1.90 130 1.90 132 1.90 127 1.90
54 0.033 0.111 0.418- 133 1.90 128 1.90 111 1.90 131 1.90
55 0.099 0.377 0.041- 134 1.90 114 1.90
56 0.099 0.377 0.229- 135 1.90 132 1.90 115 1.90 137 1.90
57 0.099 0.377 0.418- 133 1.90 138 1.90 136 1.90 116 1.90
58 0.199 0.277 0.135- 147 1.90 132 1.90 129 1.90 134 1.90
59 0.199 0.277 0.324- 148 1.90 133 1.90 130 1.90 135 1.90
60 0.199 0.277 0.512- 131 1.90 136 1.90
61 0.166 0.644 0.041- 119 1.90 139 1.90
62 0.166 0.644 0.229- 142 1.90 120 1.90 137 1.90 140 1.90
63 0.166 0.644 0.418- 143 1.90 138 1.90 121 1.90 141 1.90
64 0.266 0.544 0.135- 137 1.90 152 1.90 139 1.90 134 1.90
65 0.266 0.544 0.324- 138 1.90 153 1.90 140 1.90 135 1.90
66 0.266 0.544 0.512- 141 1.90 136 1.90
67 0.233 0.911 0.041- 124 1.90 144 1.90
68 0.233 0.911 0.229- 125 1.90 145 1.90 91 1.90 142 1.90
69 0.233 0.911 0.418- 92 1.90 143 1.90 126 1.90 146 1.90
70 0.333 0.811 0.135- 142 1.90 157 1.90 144 1.90 139 1.90
71 0.333 0.811 0.324- 143 1.90 158 1.90 145 1.90 140 1.90
72 0.333 0.811 0.512- 146 1.90 141 1.90
73 0.366 0.444 0.041- 134 1.90 149 1.90
74 0.366 0.444 0.229- 152 1.90 135 1.90 147 1.90 150 1.90
75 0.366 0.444 0.418- 153 1.90 148 1.90 136 1.90 151 1.90
76 0.433 0.711 0.041- 139 1.90 154 1.90
77 0.433 0.711 0.229- 140 1.90 155 1.90 157 1.90 152 1.90
78 0.433 0.711 0.418- 158 1.90 153 1.90 141 1.90 156 1.90
79 0.533 0.611 0.135- 152 1.90 159 1.90 154 1.90 149 1.90
80 0.533 0.611 0.324- 153 1.90 160 1.90 155 1.90 150 1.90
81 0.533 0.611 0.512- 156 1.90 151 1.90
82 0.599 0.877 0.135- 164 1.90 157 1.90 154 1.90 96 1.90
83 0.599 0.877 0.324- 165 1.90 158 1.90 155 1.90 97 1.90
84 0.599 0.877 0.512- 156 1.90 98 1.90
85 0.699 0.777 0.041- 161 1.90 154 1.90
86 0.699 0.777 0.229- 162 1.90 159 1.90 155 1.90 164 1.90
87 0.699 0.777 0.418- 160 1.90 165 1.90 163 1.90 156 1.90
88 0.866 0.944 0.135- 164 1.90 127 1.90 109 1.90 161 1.90
89 0.866 0.944 0.324- 165 1.90 128 1.90 110 1.90 162 1.90
90 0.866 0.944 0.512- 111 1.90 163 1.90
91 0.266 0.044 0.182- 5 1.90 1 1.90 68 1.90 7 1.90
92 0.266 0.044 0.371- 6 1.90 2 1.90 69 1.90 8 1.90
93 0.433 0.211 0.088- 4 1.90 16 1.90 10 1.90 7 1.90
94 0.433 0.211 0.276- 5 1.90 17 1.90 11 1.90 8 1.90
95 0.433 0.211 0.465- 12 1.90 9 1.90 6 1.90 18 1.90
96 0.633 0.011 0.088- 13 1.90 31 1.90 19 1.90 82 1.90
97 0.633 0.011 0.276- 14 1.90 32 1.90 20 1.90 83 1.90
98 0.633 0.011 0.465- 21 1.90 84 1.90 15 1.90 33 1.90
99 0.533 0.111 0.182- 7 1.90 19 1.90 17 1.90 14 1.90
100 0.533 0.111 0.371- 8 1.90 20 1.90 18 1.90 15 1.90
101 0.699 0.277 0.088- 34 1.90 16 1.90 19 1.90 25 1.90
102 0.699 0.277 0.276- 35 1.90 17 1.90 20 1.90 26 1.90
103 0.699 0.277 0.465- 21 1.90 27 1.90 36 1.90 18 1.90
104 0.599 0.377 0.182- 25 1.90 17 1.90 10 1.90 23 1.90
105 0.599 0.377 0.371- 26 1.90 18 1.90 11 1.90 24 1.90
106 0.766 0.544 0.088- 22 1.90 40 1.90 28 1.90 25 1.90
107 0.766 0.544 0.276- 23 1.90 41 1.90 29 1.90 26 1.90
108 0.766 0.544 0.465- 30 1.90 27 1.90 24 1.90 42 1.90
109 0.899 0.077 0.088- 52 1.90 31 1.90 88 1.90 37 1.90
110 0.899 0.077 0.276- 53 1.90 32 1.90 89 1.90 38 1.90
111 0.899 0.077 0.465- 90 1.90 39 1.90 54 1.90 33 1.90
112 0.799 0.177 0.182- 37 1.90 32 1.90 19 1.90 35 1.90
113 0.799 0.177 0.371- 38 1.90 33 1.90 20 1.90 36 1.90
114 0.966 0.344 0.088- 34 1.90 55 1.90 43 1.90 37 1.90
115 0.966 0.344 0.276- 35 1.90 56 1.90 44 1.90 38 1.90
116 0.966 0.344 0.465- 45 1.90 39 1.90 36 1.90 57 1.90
117 0.866 0.444 0.182- 41 1.90 25 1.90 35 1.90 43 1.90
118 0.866 0.444 0.371- 42 1.90 26 1.90 36 1.90 44 1.90
119 0.033 0.611 0.088- 40 1.90 61 1.90 49 1.90 43 1.90
120 0.033 0.611 0.276- 41 1.90 62 1.90 50 1.90 44 1.90
121 0.033 0.611 0.465- 51 1.90 45 1.90 42 1.90 63 1.90
122 0.933 0.711 0.182- 28 1.90 49 1.90 47 1.90 41 1.90
123 0.933 0.711 0.371- 29 1.90 50 1.90 48 1.90 42 1.90
124 0.099 0.877 0.088- 67 1.90 46 1.90 49 1.90 1 1.90
125 0.099 0.877 0.276- 68 1.90 47 1.90 50 1.90 2 1.90
126 0.099 0.877 0.465- 51 1.90 3 1.90 69 1.90 48 1.90
127 0.999 0.977 0.182- 1 1.90 47 1.90 88 1.90 53 1.90
128 0.999 0.977 0.371- 2 1.90 48 1.90 89 1.90 54 1.90
129 0.166 0.144 0.088- 52 1.90 4 1.90 58 1.90 1 1.90
130 0.166 0.144 0.276- 53 1.90 5 1.90 59 1.90 2 1.90
131 0.166 0.144 0.465- 60 1.90 3 1.90 54 1.90 6 1.90
132 0.066 0.244 0.182- 56 1.90 37 1.90 53 1.90 58 1.90
133 0.066 0.244 0.371- 57 1.90 38 1.90 54 1.90 59 1.90
134 0.233 0.411 0.088- 55 1.90 73 1.90 64 1.90 58 1.90
135 0.233 0.411 0.276- 56 1.90 74 1.90 65 1.90 59 1.90
136 0.233 0.411 0.465- 66 1.90 60 1.90 57 1.90 75 1.90
137 0.133 0.511 0.182- 43 1.90 64 1.90 62 1.90 56 1.90
138 0.133 0.511 0.371- 44 1.90 65 1.90 63 1.90 57 1.90
139 0.299 0.677 0.088- 76 1.90 61 1.90 64 1.90 70 1.90
140 0.299 0.677 0.276- 77 1.90 62 1.90 65 1.90 71 1.90
141 0.299 0.677 0.465- 66 1.90 72 1.90 78 1.90 63 1.90
142 0.199 0.777 0.182- 70 1.90 62 1.90 49 1.90 68 1.90
143 0.199 0.777 0.371- 71 1.90 63 1.90 50 1.90 69 1.90
144 0.366 0.944 0.088- 67 1.90 13 1.90 7 1.90 70 1.90
145 0.366 0.944 0.276- 68 1.90 14 1.90 8 1.90 71 1.90
146 0.366 0.944 0.465- 9 1.90 72 1.90 69 1.90 15 1.90
147 0.333 0.311 0.182- 58 1.90 10 1.90 74 1.90 5 1.90
148 0.333 0.311 0.371- 59 1.90 11 1.90 75 1.90 6 1.90
149 0.499 0.477 0.088- 22 1.90 73 1.90 10 1.90 79 1.90
150 0.499 0.477 0.276- 23 1.90 74 1.90 11 1.90 80 1.90
151 0.499 0.477 0.465- 12 1.90 81 1.90 24 1.90 75 1.90
152 0.399 0.577 0.182- 79 1.90 74 1.90 64 1.90 77 1.90
153 0.399 0.577 0.371- 80 1.90 75 1.90 65 1.90 78 1.90
154 0.566 0.744 0.088- 76 1.90 85 1.90 82 1.90 79 1.90
155 0.566 0.744 0.276- 77 1.90 86 1.90 83 1.90 80 1.90
156 0.566 0.744 0.465- 84 1.90 81 1.90 78 1.90 87 1.90
157 0.466 0.844 0.182- 14 1.90 70 1.90 77 1.90 82 1.90
158 0.466 0.844 0.371- 15 1.90 71 1.90 78 1.90 83 1.90
159 0.666 0.644 0.182- 86 1.90 79 1.90 23 1.90 28 1.90
160 0.666 0.644 0.371- 87 1.90 80 1.90 24 1.90 29 1.90
161 0.833 0.811 0.088- 85 1.90 46 1.90 88 1.90 28 1.90
162 0.833 0.811 0.276- 86 1.90 47 1.90 89 1.90 29 1.90
163 0.833 0.811 0.465- 90 1.90 30 1.90 87 1.90 48 1.90
164 0.733 0.911 0.182- 82 1.90 88 1.90 32 1.90 86 1.90
165 0.733 0.911 0.371- 83 1.90 89 1.90 33 1.90 87 1.90
166 0.686 0.117 0.870- 230 1.69 220 1.70 228 1.72 225 1.72
167 0.212 0.997 0.683- 229 1.69 227 1.72 224 1.72 262 1.72
168 0.473 0.098 0.683- 240 1.70 229 1.71 223 1.72 226 1.72
169 0.686 0.117 0.745- 232 1.69 223 1.70 225 1.72 222 1.72
170 0.212 0.997 0.808- 231 1.69 224 1.72 221 1.72 268 1.72
171 0.473 0.098 0.808- 246 1.70 231 1.71 223 1.72 220 1.72
172 0.686 0.117 0.620- 234 1.69 226 1.70 222 1.72
173 0.212 0.997 0.933- 233 1.69 221 1.72 274 1.72
174 0.473 0.098 0.933- 252 1.70 233 1.71 220 1.72
175 0.453 0.291 0.870- 254 1.69 252 1.72 246 1.72 259 1.72
176 0.352 0.451 0.870- 254 1.69 236 1.70 250 1.72 244 1.72
177 0.193 0.190 0.870- 221 1.70 254 1.71 251 1.72 245 1.72
178 0.879 0.330 0.683- 253 1.69 249 1.72 243 1.72 222 1.72
179 0.980 0.171 0.683- 253 1.69 239 1.70 247 1.72 241 1.72
180 0.139 0.431 0.683- 264 1.70 253 1.71 242 1.72 248 1.72
181 0.453 0.291 0.745- 256 1.69 246 1.72 240 1.72 265 1.72
182 0.352 0.451 0.745- 256 1.69 242 1.70 244 1.72 238 1.72
183 0.193 0.190 0.745- 224 1.70 256 1.71 245 1.72 239 1.72
184 0.879 0.330 0.808- 255 1.69 243 1.72 237 1.72 225 1.72
185 0.980 0.171 0.808- 255 1.69 245 1.70 241 1.72 235 1.72
186 0.139 0.431 0.808- 270 1.70 255 1.71 242 1.72 236 1.72
187 0.453 0.291 0.620- 258 1.69 240 1.72 271 1.72
188 0.352 0.451 0.620- 258 1.69 248 1.70 238 1.72
189 0.193 0.190 0.620- 227 1.70 258 1.71 239 1.72
190 0.879 0.330 0.933- 257 1.69 237 1.72 228 1.72
191 0.980 0.171 0.933- 257 1.69 251 1.70 235 1.72
192 0.139 0.431 0.933- 276 1.70 257 1.71 236 1.72
193 0.120 0.624 0.870- 278 1.69 276 1.72 270 1.72 283 1.72
194 0.019 0.784 0.870- 278 1.69 260 1.70 274 1.72 268 1.72
195 0.859 0.524 0.870- 237 1.70 278 1.71 275 1.72 269 1.72
196 0.546 0.664 0.683- 277 1.69 273 1.72 267 1.72 238 1.72
197 0.647 0.504 0.683- 277 1.69 263 1.70 271 1.72 265 1.72
198 0.806 0.764 0.683- 285 1.70 277 1.71 266 1.72 272 1.72
199 0.120 0.624 0.745- 280 1.69 270 1.72 264 1.72 286 1.72
200 0.019 0.784 0.745- 280 1.69 266 1.70 268 1.72 262 1.72
201 0.859 0.524 0.745- 243 1.70 280 1.71 269 1.72 263 1.72
202 0.546 0.664 0.808- 279 1.69 267 1.72 261 1.72 244 1.72
203 0.647 0.504 0.808- 279 1.69 269 1.70 265 1.72 259 1.72
204 0.806 0.764 0.808- 288 1.70 279 1.71 266 1.72 260 1.72
205 0.120 0.624 0.620- 282 1.69 264 1.72 289 1.72
206 0.019 0.784 0.620- 282 1.69 272 1.70 262 1.72
207 0.859 0.524 0.620- 249 1.70 282 1.71 263 1.72
208 0.546 0.664 0.933- 281 1.69 261 1.72 250 1.72
209 0.647 0.504 0.933- 281 1.69 275 1.70 259 1.72
210 0.806 0.764 0.933- 291 1.70 281 1.71 260 1.72
211 0.786 0.958 0.870- 230 1.69 291 1.72 288 1.72 235 1.72
212 0.526 0.857 0.870- 261 1.70 230 1.71 290 1.72 287 1.72
213 0.313 0.837 0.683- 229 1.69 284 1.70 286 1.72 289 1.72
214 0.786 0.958 0.745- 232 1.69 288 1.72 285 1.72 241 1.72
215 0.526 0.857 0.745- 267 1.70 232 1.71 287 1.72 284 1.72
216 0.313 0.837 0.808- 231 1.69 287 1.70 286 1.72 283 1.72
217 0.786 0.958 0.620- 234 1.69 285 1.72 247 1.72
218 0.526 0.857 0.620- 273 1.70 234 1.71 284 1.72
219 0.313 0.837 0.933- 233 1.69 290 1.70 283 1.72
220 0.546 0.100 0.870- 166 1.70 174 1.72 171 1.72
221 0.210 0.068 0.870- 177 1.70 173 1.72 170 1.72
222 0.756 0.191 0.683- 178 1.72 172 1.72 169 1.72
223 0.546 0.100 0.745- 169 1.70 171 1.72 168 1.72
224 0.210 0.068 0.745- 183 1.70 170 1.72 167 1.72
225 0.756 0.191 0.808- 184 1.72 169 1.72 166 1.72
226 0.546 0.100 0.620- 172 1.70 168 1.72
227 0.210 0.068 0.620- 189 1.70 167 1.72
228 0.756 0.191 0.933- 190 1.72 166 1.72
229 0.333 0.977 0.683- 167 1.69 213 1.69 168 1.71
230 0.666 0.977 0.870- 211 1.69 166 1.69 212 1.71
231 0.333 0.977 0.808- 170 1.69 216 1.69 171 1.71
232 0.666 0.977 0.745- 214 1.69 169 1.69 215 1.71
233 0.333 0.977 0.933- 173 1.69 219 1.69 174 1.71
234 0.666 0.977 0.620- 217 1.69 172 1.69 218 1.71
235 0.909 0.097 0.870- 211 1.72 191 1.72 185 1.72
236 0.213 0.434 0.870- 176 1.70 192 1.72 186 1.72
237 0.876 0.401 0.870- 195 1.70 190 1.72 184 1.72
238 0.423 0.524 0.683- 196 1.72 188 1.72 182 1.72
239 0.119 0.188 0.683- 179 1.70 183 1.72 189 1.72
240 0.456 0.220 0.683- 168 1.70 181 1.72 187 1.72
241 0.909 0.097 0.745- 214 1.72 185 1.72 179 1.72
242 0.213 0.434 0.745- 182 1.70 186 1.72 180 1.72
243 0.876 0.401 0.745- 201 1.70 184 1.72 178 1.72
244 0.423 0.524 0.808- 202 1.72 182 1.72 176 1.72
245 0.119 0.188 0.808- 185 1.70 183 1.72 177 1.72
246 0.456 0.220 0.808- 171 1.70 181 1.72 175 1.72
247 0.909 0.097 0.620- 217 1.72 179 1.72
248 0.213 0.434 0.620- 188 1.70 180 1.72
249 0.876 0.401 0.620- 207 1.70 178 1.72
250 0.423 0.524 0.933- 208 1.72 176 1.72
251 0.119 0.188 0.933- 191 1.70 177 1.72
252 0.456 0.220 0.933- 174 1.70 175 1.72
253 0.999 0.311 0.683- 178 1.69 179 1.69 180 1.71
254 0.333 0.311 0.870- 175 1.69 176 1.69 177 1.71
255 0.999 0.311 0.808- 184 1.69 185 1.69 186 1.71
256 0.333 0.311 0.745- 181 1.69 182 1.69 183 1.71
257 0.999 0.311 0.933- 190 1.69 191 1.69 192 1.71
258 0.333 0.311 0.620- 187 1.69 188 1.69 189 1.71
259 0.576 0.431 0.870- 175 1.72 209 1.72 203 1.72
260 0.879 0.767 0.870- 194 1.70 210 1.72 204 1.72
261 0.543 0.734 0.870- 212 1.70 208 1.72 202 1.72
262 0.090 0.857 0.683- 167 1.72 200 1.72 206 1.72
263 0.786 0.521 0.683- 197 1.70 201 1.72 207 1.72
264 0.122 0.554 0.683- 180 1.70 199 1.72 205 1.72
265 0.576 0.431 0.745- 181 1.72 203 1.72 197 1.72
266 0.879 0.767 0.745- 200 1.70 204 1.72 198 1.72
267 0.543 0.734 0.745- 215 1.70 202 1.72 196 1.72
268 0.090 0.857 0.808- 170 1.72 200 1.72 194 1.72
269 0.786 0.521 0.808- 203 1.70 201 1.72 195 1.72
270 0.122 0.554 0.808- 186 1.70 199 1.72 193 1.72
271 0.576 0.431 0.620- 187 1.72 197 1.72
272 0.879 0.767 0.620- 206 1.70 198 1.72
273 0.543 0.734 0.620- 218 1.70 196 1.72
274 0.090 0.857 0.933- 173 1.72 194 1.72
275 0.786 0.521 0.933- 209 1.70 195 1.72
276 0.122 0.554 0.933- 192 1.70 193 1.72
277 0.666 0.644 0.683- 196 1.69 197 1.69 198 1.71
278 0.999 0.644 0.870- 193 1.69 194 1.69 195 1.71
279 0.666 0.644 0.808- 202 1.69 203 1.69 204 1.71
280 0.999 0.644 0.745- 199 1.69 200 1.69 201 1.71
281 0.666 0.644 0.933- 208 1.69 209 1.69 210 1.71
282 0.999 0.644 0.620- 205 1.69 206 1.69 207 1.71
283 0.242 0.764 0.870- 193 1.72 219 1.72 216 1.72
284 0.453 0.854 0.683- 213 1.70 215 1.72 218 1.72
285 0.789 0.887 0.683- 198 1.70 214 1.72 217 1.72
286 0.242 0.764 0.745- 199 1.72 216 1.72 213 1.72
287 0.453 0.854 0.808- 216 1.70 215 1.72 212 1.72
288 0.789 0.887 0.808- 204 1.70 214 1.72 211 1.72
289 0.242 0.764 0.620- 205 1.72 213 1.72
290 0.453 0.854 0.933- 219 1.70 212 1.72
291 0.789 0.887 0.933- 210 1.70 211 1.72
LATTYP: Found a base centered orthorhombic cell.
ALAT = 13.0713742397
B/A-ratio = 1.6988833550
C/A-ratio = 1.7659772857
Lattice vectors:
A1 = ( 12.8841000000, 0.0000000000, 0.0000000000)
A2 = ( -6.2534147200, 11.2647608600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.0837500000)
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
base centered 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
base centered 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 : 3350.2902
direct lattice vectors reciprocal lattice vectors
12.884100000 0.000000000 0.000000000 0.077615045 0.043086495 0.000000000
-6.253414720 11.264760860 0.000000000 0.000000000 0.088772413 0.000000000
0.000000000 0.000000000 23.083750000 0.000000000 0.000000000 0.043320518
length of vectors
12.884100000 12.884100003 23.083750000 0.088772413 0.088772413 0.043320518
position of ions in fractional coordinates (direct lattice)
0.132718370 0.010656460 0.135194510
0.132718370 0.010656460 0.323552120
0.132718370 0.010656460 0.511909730
0.299385040 0.177323120 0.041015700
0.299385040 0.177323120 0.229373310
0.299385040 0.177323120 0.417730920
0.399385040 0.077323120 0.135194510
0.399385040 0.077323120 0.323552120
0.399385040 0.077323120 0.511909730
0.466051700 0.343989790 0.135194510
0.466051700 0.343989790 0.323552120
0.466051700 0.343989790 0.511909730
0.499385040 0.977323120 0.041015700
0.499385040 0.977323120 0.229373310
0.499385040 0.977323120 0.417730920
0.566051700 0.243989790 0.041015700
0.566051700 0.243989790 0.229373310
0.566051700 0.243989790 0.417730920
0.666051700 0.143989790 0.135194510
0.666051700 0.143989790 0.323552120
0.666051700 0.143989790 0.511909730
0.632718370 0.510656460 0.041015700
0.632718370 0.510656460 0.229373310
0.632718370 0.510656460 0.417730920
0.732718370 0.410656460 0.135194510
0.732718370 0.410656460 0.323552120
0.732718370 0.410656460 0.511909730
0.799385040 0.677323120 0.135194510
0.799385040 0.677323120 0.323552120
0.799385040 0.677323120 0.511909730
0.766051700 0.043989790 0.041015700
0.766051700 0.043989790 0.229373310
0.766051700 0.043989790 0.417730920
0.832718370 0.310656460 0.041015700
0.832718370 0.310656460 0.229373310
0.832718370 0.310656460 0.417730920
0.932718370 0.210656460 0.135194510
0.932718370 0.210656460 0.323552120
0.932718370 0.210656460 0.511909730
0.899385040 0.577323120 0.041015700
0.899385040 0.577323120 0.229373310
0.899385040 0.577323120 0.417730920
0.999385040 0.477323120 0.135194510
0.999385040 0.477323120 0.323552120
0.999385040 0.477323120 0.511909730
0.966051700 0.843989790 0.041015700
0.966051700 0.843989790 0.229373310
0.966051700 0.843989790 0.417730920
0.066051700 0.743989790 0.135194510
0.066051700 0.743989790 0.323552120
0.066051700 0.743989790 0.511909730
0.032718370 0.110656460 0.041015700
0.032718370 0.110656460 0.229373310
0.032718370 0.110656460 0.417730920
0.099385040 0.377323120 0.041015700
0.099385040 0.377323120 0.229373310
0.099385040 0.377323120 0.417730920
0.199385040 0.277323120 0.135194510
0.199385040 0.277323120 0.323552120
0.199385040 0.277323120 0.511909730
0.166051700 0.643989790 0.041015700
0.166051700 0.643989790 0.229373310
0.166051700 0.643989790 0.417730920
0.266051700 0.543989790 0.135194510
0.266051700 0.543989790 0.323552120
0.266051700 0.543989790 0.511909730
0.232718370 0.910656460 0.041015700
0.232718370 0.910656460 0.229373310
0.232718370 0.910656460 0.417730920
0.332718370 0.810656460 0.135194510
0.332718370 0.810656460 0.323552120
0.332718370 0.810656460 0.511909730
0.366051700 0.443989790 0.041015700
0.366051700 0.443989790 0.229373310
0.366051700 0.443989790 0.417730920
0.432718370 0.710656460 0.041015700
0.432718370 0.710656460 0.229373310
0.432718370 0.710656460 0.417730920
0.532718370 0.610656460 0.135194510
0.532718370 0.610656460 0.323552120
0.532718370 0.610656460 0.511909730
0.599385040 0.877323120 0.135194510
0.599385040 0.877323120 0.323552120
0.599385040 0.877323120 0.511909730
0.699385040 0.777323120 0.041015700
0.699385040 0.777323120 0.229373310
0.699385040 0.777323120 0.417730920
0.866051700 0.943989790 0.135194510
0.866051700 0.943989790 0.323552120
0.866051700 0.943989790 0.511909730
0.266051700 0.043989790 0.182283910
0.266051700 0.043989790 0.370641520
0.432718370 0.210656460 0.088105100
0.432718370 0.210656460 0.276462710
0.432718370 0.210656460 0.464820330
0.632718370 0.010656460 0.088105100
0.632718370 0.010656460 0.276462710
0.632718370 0.010656460 0.464820330
0.532718370 0.110656460 0.182283910
0.532718370 0.110656460 0.370641520
0.699385040 0.277323120 0.088105100
0.699385040 0.277323120 0.276462710
0.699385040 0.277323120 0.464820330
0.599385040 0.377323120 0.182283910
0.599385040 0.377323120 0.370641520
0.766051700 0.543989790 0.088105100
0.766051700 0.543989790 0.276462710
0.766051700 0.543989790 0.464820330
0.899385040 0.077323120 0.088105100
0.899385040 0.077323120 0.276462710
0.899385040 0.077323120 0.464820330
0.799385040 0.177323120 0.182283910
0.799385040 0.177323120 0.370641520
0.966051700 0.343989790 0.088105100
0.966051700 0.343989790 0.276462710
0.966051700 0.343989790 0.464820330
0.866051700 0.443989790 0.182283910
0.866051700 0.443989790 0.370641520
0.032718370 0.610656460 0.088105100
0.032718370 0.610656460 0.276462710
0.032718370 0.610656460 0.464820330
0.932718370 0.710656460 0.182283910
0.932718370 0.710656460 0.370641520
0.099385040 0.877323120 0.088105100
0.099385040 0.877323120 0.276462710
0.099385040 0.877323120 0.464820330
0.999385040 0.977323120 0.182283910
0.999385040 0.977323120 0.370641520
0.166051700 0.143989790 0.088105100
0.166051700 0.143989790 0.276462710
0.166051700 0.143989790 0.464820330
0.066051700 0.243989790 0.182283910
0.066051700 0.243989790 0.370641520
0.232718370 0.410656460 0.088105100
0.232718370 0.410656460 0.276462710
0.232718370 0.410656460 0.464820330
0.132718370 0.510656460 0.182283910
0.132718370 0.510656460 0.370641520
0.299385040 0.677323120 0.088105100
0.299385040 0.677323120 0.276462710
0.299385040 0.677323120 0.464820330
0.199385040 0.777323120 0.182283910
0.199385040 0.777323120 0.370641520
0.366051700 0.943989790 0.088105100
0.366051700 0.943989790 0.276462710
0.366051700 0.943989790 0.464820330
0.332718370 0.310656460 0.182283910
0.332718370 0.310656460 0.370641520
0.499385040 0.477323120 0.088105100
0.499385040 0.477323120 0.276462710
0.499385040 0.477323120 0.464820330
0.399385040 0.577323120 0.182283910
0.399385040 0.577323120 0.370641520
0.566051700 0.743989790 0.088105100
0.566051700 0.743989790 0.276462710
0.566051700 0.743989790 0.464820330
0.466051700 0.843989790 0.182283910
0.466051700 0.843989790 0.370641520
0.666051700 0.643989790 0.182283910
0.666051700 0.643989790 0.370641520
0.832718370 0.810656460 0.088105100
0.832718370 0.810656460 0.276462710
0.832718370 0.810656460 0.464820330
0.732718370 0.910656460 0.182283910
0.732718370 0.910656460 0.370641520
0.685585040 0.117223120 0.870213730
0.212351700 0.996856460 0.682711700
0.472618370 0.097689790 0.682711700
0.685585040 0.117223120 0.745212380
0.212351700 0.996856460 0.807713050
0.472618370 0.097689790 0.807713050
0.685585040 0.117223120 0.620211020
0.212351700 0.996856460 0.932714410
0.472618370 0.097689790 0.932714410
0.453085040 0.291123120 0.870213730
0.352251700 0.450556460 0.870213730
0.192818370 0.190289790 0.870213730
0.879018370 0.330189790 0.682711700
0.979851700 0.170756460 0.682711700
0.139285040 0.431023120 0.682711700
0.453085040 0.291123120 0.745212380
0.352251700 0.450556460 0.745212380
0.192818370 0.190289790 0.745212380
0.879018370 0.330189790 0.807713050
0.979851700 0.170756460 0.807713050
0.139285040 0.431023120 0.807713050
0.453085040 0.291123120 0.620211020
0.352251700 0.450556460 0.620211020
0.192818370 0.190289790 0.620211020
0.879018370 0.330189790 0.932714410
0.979851700 0.170756460 0.932714410
0.139285040 0.431023120 0.932714410
0.119751700 0.624456460 0.870213730
0.018918370 0.783889790 0.870213730
0.859485040 0.523623120 0.870213730
0.545685040 0.663523120 0.682711700
0.646518370 0.504089790 0.682711700
0.805951700 0.764356460 0.682711700
0.119751700 0.624456460 0.745212380
0.018918370 0.783889790 0.745212380
0.859485040 0.523623120 0.745212380
0.545685040 0.663523120 0.807713050
0.646518370 0.504089790 0.807713050
0.805951700 0.764356460 0.807713050
0.119751700 0.624456460 0.620211020
0.018918370 0.783889790 0.620211020
0.859485040 0.523623120 0.620211020
0.545685040 0.663523120 0.932714410
0.646518370 0.504089790 0.932714410
0.805951700 0.764356460 0.932714410
0.786418370 0.957789790 0.870213730
0.526151700 0.856956460 0.870213730
0.313185040 0.837423120 0.682711700
0.786418370 0.957789790 0.745212380
0.526151700 0.856956460 0.745212380
0.313185040 0.837423120 0.807713050
0.786418370 0.957789790 0.620211020
0.526151700 0.856956460 0.620211020
0.313185040 0.837423120 0.932714410
0.546118370 0.100389790 0.870213730
0.209651700 0.067656460 0.870213730
0.756385040 0.190723120 0.682711700
0.546118370 0.100389790 0.745212380
0.209651700 0.067656460 0.745212380
0.756385040 0.190723120 0.807713050
0.546118370 0.100389790 0.620211020
0.209651700 0.067656460 0.620211020
0.756385040 0.190723120 0.932714410
0.332718370 0.977323120 0.682711700
0.666051700 0.977323120 0.870213730
0.332718370 0.977323120 0.807713050
0.666051700 0.977323120 0.745212380
0.332718370 0.977323120 0.932714410
0.666051700 0.977323120 0.620211020
0.909051700 0.097256460 0.870213730
0.212785040 0.433723120 0.870213730
0.876318370 0.400989790 0.870213730
0.423051700 0.524056460 0.682711700
0.119318370 0.187589790 0.682711700
0.455785040 0.220323120 0.682711700
0.909051700 0.097256460 0.745212380
0.212785040 0.433723120 0.745212380
0.876318370 0.400989790 0.745212380
0.423051700 0.524056460 0.807713050
0.119318370 0.187589790 0.807713050
0.455785040 0.220323120 0.807713050
0.909051700 0.097256460 0.620211020
0.212785040 0.433723120 0.620211020
0.876318370 0.400989790 0.620211020
0.423051700 0.524056460 0.932714410
0.119318370 0.187589790 0.932714410
0.455785040 0.220323120 0.932714410
0.999385040 0.310656460 0.682711700
0.332718370 0.310656460 0.870213730
0.999385040 0.310656460 0.807713050
0.332718370 0.310656460 0.745212380
0.999385040 0.310656460 0.932714410
0.332718370 0.310656460 0.620211020
0.575718370 0.430589790 0.870213730
0.879451700 0.767056460 0.870213730
0.542985040 0.734323120 0.870213730
0.089718370 0.857389790 0.682711700
0.785985040 0.520923120 0.682711700
0.122451700 0.553656460 0.682711700
0.575718370 0.430589790 0.745212380
0.879451700 0.767056460 0.745212380
0.542985040 0.734323120 0.745212380
0.089718370 0.857389790 0.807713050
0.785985040 0.520923120 0.807713050
0.122451700 0.553656460 0.807713050
0.575718370 0.430589790 0.620211020
0.879451700 0.767056460 0.620211020
0.542985040 0.734323120 0.620211020
0.089718370 0.857389790 0.932714410
0.785985040 0.520923120 0.932714410
0.122451700 0.553656460 0.932714410
0.666051700 0.643989790 0.682711700
0.999385040 0.643989790 0.870213730
0.666051700 0.643989790 0.807713050
0.999385040 0.643989790 0.745212380
0.666051700 0.643989790 0.932714410
0.999385040 0.643989790 0.620211020
0.242385040 0.763923120 0.870213730
0.452651700 0.854256460 0.682711700
0.789118370 0.886989790 0.682711700
0.242385040 0.763923120 0.745212380
0.452651700 0.854256460 0.807713050
0.789118370 0.886989790 0.807713050
0.242385040 0.763923120 0.620211020
0.452651700 0.854256460 0.932714410
0.789118370 0.886989790 0.932714410
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
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----------------------------------------------------------------------------------------
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 0.000000 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
0.038808 0.021543 0.000000 1.000000
0.000000 0.044386 0.000000 1.000000
0.038808 0.065929 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 764
number of dos NEDOS = 301 number of ions NIONS = 291
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 491520
max r-space proj IRMAX = 2802 max aug-charges IRDMAX= 5104
dimension x,y,z NGX = 64 NGY = 64 NGZ = 120
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 240
support grid NGXF= 128 NGYF= 128 NGZF= 240
ions per type = 90 129 72
NGX,Y,Z is equivalent to a cutoff of 8.26, 8.26, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.52, 16.52, 17.28 a.u.
SYSTEM = (Si43C30N24)3 SiC + Si3N4 gap=5 (redo-3
POSCAR = (Si43C30N24)3 SiC + Si3N4 gap=5 (redo-3)
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. 21.01 21.01 37.64*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.379E-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 = 12.01 28.09 14.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1236.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.51 77.69
Fermi-wavevector in a.u.,A,eV,Ry = 1.174141 2.218804 18.757082 1.378607
Thomas-Fermi vector in A = 2.310543
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 146
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 : 3350.29
direct lattice vectors reciprocal lattice vectors
12.884100000 0.000000000 0.000000000 0.077615045 0.043086495 0.000000000
-6.253414720 11.264760860 0.000000000 0.000000000 0.088772413 0.000000000
0.000000000 0.000000000 23.083750000 0.000000000 0.000000000 0.043320518
length of vectors
12.884100000 12.884100003 23.083750000 0.088772413 0.088772413 0.043320518
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.03880752 0.02154325 0.00000000 0.250
0.00000000 0.04438621 0.00000000 0.250
0.03880752 0.06592945 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)
0.13271837 0.01065646 0.13519451
0.13271837 0.01065646 0.32355212
0.13271837 0.01065646 0.51190973
0.29938504 0.17732312 0.04101570
0.29938504 0.17732312 0.22937331
0.29938504 0.17732312 0.41773092
0.39938504 0.07732312 0.13519451
0.39938504 0.07732312 0.32355212
0.39938504 0.07732312 0.51190973
0.46605170 0.34398979 0.13519451
0.46605170 0.34398979 0.32355212
0.46605170 0.34398979 0.51190973
0.49938504 0.97732312 0.04101570
0.49938504 0.97732312 0.22937331
0.49938504 0.97732312 0.41773092
0.56605170 0.24398979 0.04101570
0.56605170 0.24398979 0.22937331
0.56605170 0.24398979 0.41773092
0.66605170 0.14398979 0.13519451
0.66605170 0.14398979 0.32355212
0.66605170 0.14398979 0.51190973
0.63271837 0.51065646 0.04101570
0.63271837 0.51065646 0.22937331
0.63271837 0.51065646 0.41773092
0.73271837 0.41065646 0.13519451
0.73271837 0.41065646 0.32355212
0.73271837 0.41065646 0.51190973
0.79938504 0.67732312 0.13519451
0.79938504 0.67732312 0.32355212
0.79938504 0.67732312 0.51190973
0.76605170 0.04398979 0.04101570
0.76605170 0.04398979 0.22937331
0.76605170 0.04398979 0.41773092
0.83271837 0.31065646 0.04101570
0.83271837 0.31065646 0.22937331
0.83271837 0.31065646 0.41773092
0.93271837 0.21065646 0.13519451
0.93271837 0.21065646 0.32355212
0.93271837 0.21065646 0.51190973
0.89938504 0.57732312 0.04101570
0.89938504 0.57732312 0.22937331
0.89938504 0.57732312 0.41773092
0.99938504 0.47732312 0.13519451
0.99938504 0.47732312 0.32355212
0.99938504 0.47732312 0.51190973
0.96605170 0.84398979 0.04101570
0.96605170 0.84398979 0.22937331
0.96605170 0.84398979 0.41773092
0.06605170 0.74398979 0.13519451
0.06605170 0.74398979 0.32355212
0.06605170 0.74398979 0.51190973
0.03271837 0.11065646 0.04101570
0.03271837 0.11065646 0.22937331
0.03271837 0.11065646 0.41773092
0.09938504 0.37732312 0.04101570
0.09938504 0.37732312 0.22937331
0.09938504 0.37732312 0.41773092
0.19938504 0.27732312 0.13519451
0.19938504 0.27732312 0.32355212
0.19938504 0.27732312 0.51190973
0.16605170 0.64398979 0.04101570
0.16605170 0.64398979 0.22937331
0.16605170 0.64398979 0.41773092
0.26605170 0.54398979 0.13519451
0.26605170 0.54398979 0.32355212
0.26605170 0.54398979 0.51190973
0.23271837 0.91065646 0.04101570
0.23271837 0.91065646 0.22937331
0.23271837 0.91065646 0.41773092
0.33271837 0.81065646 0.13519451
0.33271837 0.81065646 0.32355212
0.33271837 0.81065646 0.51190973
0.36605170 0.44398979 0.04101570
0.36605170 0.44398979 0.22937331
0.36605170 0.44398979 0.41773092
0.43271837 0.71065646 0.04101570
0.43271837 0.71065646 0.22937331
0.43271837 0.71065646 0.41773092
0.53271837 0.61065646 0.13519451
0.53271837 0.61065646 0.32355212
0.53271837 0.61065646 0.51190973
0.59938504 0.87732312 0.13519451
0.59938504 0.87732312 0.32355212
0.59938504 0.87732312 0.51190973
0.69938504 0.77732312 0.04101570
0.69938504 0.77732312 0.22937331
0.69938504 0.77732312 0.41773092
0.86605170 0.94398979 0.13519451
0.86605170 0.94398979 0.32355212
0.86605170 0.94398979 0.51190973
0.26605170 0.04398979 0.18228391
0.26605170 0.04398979 0.37064152
0.43271837 0.21065646 0.08810510
0.43271837 0.21065646 0.27646271
0.43271837 0.21065646 0.46482033
0.63271837 0.01065646 0.08810510
0.63271837 0.01065646 0.27646271
0.63271837 0.01065646 0.46482033
0.53271837 0.11065646 0.18228391
0.53271837 0.11065646 0.37064152
0.69938504 0.27732312 0.08810510
0.69938504 0.27732312 0.27646271
0.69938504 0.27732312 0.46482033
0.59938504 0.37732312 0.18228391
0.59938504 0.37732312 0.37064152
0.76605170 0.54398979 0.08810510
0.76605170 0.54398979 0.27646271
0.76605170 0.54398979 0.46482033
0.89938504 0.07732312 0.08810510
0.89938504 0.07732312 0.27646271
0.89938504 0.07732312 0.46482033
0.79938504 0.17732312 0.18228391
0.79938504 0.17732312 0.37064152
0.96605170 0.34398979 0.08810510
0.96605170 0.34398979 0.27646271
0.96605170 0.34398979 0.46482033
0.86605170 0.44398979 0.18228391
0.86605170 0.44398979 0.37064152
0.03271837 0.61065646 0.08810510
0.03271837 0.61065646 0.27646271
0.03271837 0.61065646 0.46482033
0.93271837 0.71065646 0.18228391
0.93271837 0.71065646 0.37064152
0.09938504 0.87732312 0.08810510
0.09938504 0.87732312 0.27646271
0.09938504 0.87732312 0.46482033
0.99938504 0.97732312 0.18228391
0.99938504 0.97732312 0.37064152
0.16605170 0.14398979 0.08810510
0.16605170 0.14398979 0.27646271
0.16605170 0.14398979 0.46482033
0.06605170 0.24398979 0.18228391
0.06605170 0.24398979 0.37064152
0.23271837 0.41065646 0.08810510
0.23271837 0.41065646 0.27646271
0.23271837 0.41065646 0.46482033
0.13271837 0.51065646 0.18228391
0.13271837 0.51065646 0.37064152
0.29938504 0.67732312 0.08810510
0.29938504 0.67732312 0.27646271
0.29938504 0.67732312 0.46482033
0.19938504 0.77732312 0.18228391
0.19938504 0.77732312 0.37064152
0.36605170 0.94398979 0.08810510
0.36605170 0.94398979 0.27646271
0.36605170 0.94398979 0.46482033
0.33271837 0.31065646 0.18228391
0.33271837 0.31065646 0.37064152
0.49938504 0.47732312 0.08810510
0.49938504 0.47732312 0.27646271
0.49938504 0.47732312 0.46482033
0.39938504 0.57732312 0.18228391
0.39938504 0.57732312 0.37064152
0.56605170 0.74398979 0.08810510
0.56605170 0.74398979 0.27646271
0.56605170 0.74398979 0.46482033
0.46605170 0.84398979 0.18228391
0.46605170 0.84398979 0.37064152
0.66605170 0.64398979 0.18228391
0.66605170 0.64398979 0.37064152
0.83271837 0.81065646 0.08810510
0.83271837 0.81065646 0.27646271
0.83271837 0.81065646 0.46482033
0.73271837 0.91065646 0.18228391
0.73271837 0.91065646 0.37064152
0.68558504 0.11722312 0.87021373
0.21235170 0.99685646 0.68271170
0.47261837 0.09768979 0.68271170
0.68558504 0.11722312 0.74521238
0.21235170 0.99685646 0.80771305
0.47261837 0.09768979 0.80771305
0.68558504 0.11722312 0.62021102
0.21235170 0.99685646 0.93271441
0.47261837 0.09768979 0.93271441
0.45308504 0.29112312 0.87021373
0.35225170 0.45055646 0.87021373
0.19281837 0.19028979 0.87021373
0.87901837 0.33018979 0.68271170
0.97985170 0.17075646 0.68271170
0.13928504 0.43102312 0.68271170
0.45308504 0.29112312 0.74521238
0.35225170 0.45055646 0.74521238
0.19281837 0.19028979 0.74521238
0.87901837 0.33018979 0.80771305
0.97985170 0.17075646 0.80771305
0.13928504 0.43102312 0.80771305
0.45308504 0.29112312 0.62021102
0.35225170 0.45055646 0.62021102
0.19281837 0.19028979 0.62021102
0.87901837 0.33018979 0.93271441
0.97985170 0.17075646 0.93271441
0.13928504 0.43102312 0.93271441
0.11975170 0.62445646 0.87021373
0.01891837 0.78388979 0.87021373
0.85948504 0.52362312 0.87021373
0.54568504 0.66352312 0.68271170
0.64651837 0.50408979 0.68271170
0.80595170 0.76435646 0.68271170
0.11975170 0.62445646 0.74521238
0.01891837 0.78388979 0.74521238
0.85948504 0.52362312 0.74521238
0.54568504 0.66352312 0.80771305
0.64651837 0.50408979 0.80771305
0.80595170 0.76435646 0.80771305
0.11975170 0.62445646 0.62021102
0.01891837 0.78388979 0.62021102
0.85948504 0.52362312 0.62021102
0.54568504 0.66352312 0.93271441
0.64651837 0.50408979 0.93271441
0.80595170 0.76435646 0.93271441
0.78641837 0.95778979 0.87021373
0.52615170 0.85695646 0.87021373
0.31318504 0.83742312 0.68271170
0.78641837 0.95778979 0.74521238
0.52615170 0.85695646 0.74521238
0.31318504 0.83742312 0.80771305
0.78641837 0.95778979 0.62021102
0.52615170 0.85695646 0.62021102
0.31318504 0.83742312 0.93271441
0.54611837 0.10038979 0.87021373
0.20965170 0.06765646 0.87021373
0.75638504 0.19072312 0.68271170
0.54611837 0.10038979 0.74521238
0.20965170 0.06765646 0.74521238
0.75638504 0.19072312 0.80771305
0.54611837 0.10038979 0.62021102
0.20965170 0.06765646 0.62021102
0.75638504 0.19072312 0.93271441
0.33271837 0.97732312 0.68271170
0.66605170 0.97732312 0.87021373
0.33271837 0.97732312 0.80771305
0.66605170 0.97732312 0.74521238
0.33271837 0.97732312 0.93271441
0.66605170 0.97732312 0.62021102
0.90905170 0.09725646 0.87021373
0.21278504 0.43372312 0.87021373
0.87631837 0.40098979 0.87021373
0.42305170 0.52405646 0.68271170
0.11931837 0.18758979 0.68271170
0.45578504 0.22032312 0.68271170
0.90905170 0.09725646 0.74521238
0.21278504 0.43372312 0.74521238
0.87631837 0.40098979 0.74521238
0.42305170 0.52405646 0.80771305
0.11931837 0.18758979 0.80771305
0.45578504 0.22032312 0.80771305
0.90905170 0.09725646 0.62021102
0.21278504 0.43372312 0.62021102
0.87631837 0.40098979 0.62021102
0.42305170 0.52405646 0.93271441
0.11931837 0.18758979 0.93271441
0.45578504 0.22032312 0.93271441
0.99938504 0.31065646 0.68271170
0.33271837 0.31065646 0.87021373
0.99938504 0.31065646 0.80771305
0.33271837 0.31065646 0.74521238
0.99938504 0.31065646 0.93271441
0.33271837 0.31065646 0.62021102
0.57571837 0.43058979 0.87021373
0.87945170 0.76705646 0.87021373
0.54298504 0.73432312 0.87021373
0.08971837 0.85738979 0.68271170
0.78598504 0.52092312 0.68271170
0.12245170 0.55365646 0.68271170
0.57571837 0.43058979 0.74521238
0.87945170 0.76705646 0.74521238
0.54298504 0.73432312 0.74521238
0.08971837 0.85738979 0.80771305
0.78598504 0.52092312 0.80771305
0.12245170 0.55365646 0.80771305
0.57571837 0.43058979 0.62021102
0.87945170 0.76705646 0.62021102
0.54298504 0.73432312 0.62021102
0.08971837 0.85738979 0.93271441
0.78598504 0.52092312 0.93271441
0.12245170 0.55365646 0.93271441
0.66605170 0.64398979 0.68271170
0.99938504 0.64398979 0.87021373
0.66605170 0.64398979 0.80771305
0.99938504 0.64398979 0.74521238
0.66605170 0.64398979 0.93271441
0.99938504 0.64398979 0.62021102
0.24238504 0.76392312 0.87021373
0.45265170 0.85425646 0.68271170
0.78911837 0.88698979 0.68271170
0.24238504 0.76392312 0.74521238
0.45265170 0.85425646 0.80771305
0.78911837 0.88698979 0.80771305
0.24238504 0.76392312 0.62021102
0.45265170 0.85425646 0.93271441
0.78911837 0.88698979 0.93271441
position of ions in cartesian coordinates (Angst):
1.64331749 0.12004247 3.12079627
1.64331749 0.12004247 7.46879625
1.64331749 0.12004247 11.81679623
2.74843179 1.99750254 0.94679616
2.74843179 1.99750254 5.29479614
2.74843179 1.99750254 9.64279612
4.66218326 0.87102646 3.12079627
4.66218326 0.87102646 7.46879625
4.66218326 0.87102646 11.81679623
3.85354589 3.87496272 3.12079627
3.85354589 3.87496272 7.46879625
3.85354589 3.87496272 11.81679623
0.32252001 11.00931123 0.94679616
0.32252001 11.00931123 5.29479614
0.32252001 11.00931123 9.64279612
5.76729736 2.74848664 0.94679616
5.76729736 2.74848664 5.29479614
5.76729736 2.74848664 9.64279612
7.68104884 1.62201055 3.12079627
7.68104884 1.62201055 7.46879625
7.68104884 1.62201055 11.81679623
4.95866013 5.75242290 0.94679616
4.95866013 5.75242290 5.29479614
4.95866013 5.75242290 9.64279612
6.87241160 4.62594682 3.12079627
6.87241160 4.62594682 7.46879625
6.87241160 4.62594682 11.81679623
6.06377443 7.62988297 3.12079627
6.06377443 7.62988297 7.46879625
6.06377443 7.62988297 11.81679623
9.59480031 0.49553446 0.94679616
9.59480031 0.49553446 5.29479614
9.59480031 0.49553446 9.64279612
8.78616307 3.49947073 0.94679616
8.78616307 3.49947073 5.29479614
8.78616307 3.49947073 9.64279612
10.69991454 2.37299465 3.12079627
10.69991454 2.37299465 7.46879625
10.69991454 2.37299465 11.81679623
7.97752590 6.50340689 0.94679616
7.97752590 6.50340689 5.29479614
7.97752590 6.50340689 9.64279612
9.89127737 5.37693080 3.12079627
9.89127737 5.37693080 7.46879625
9.89127737 5.37693080 11.81679623
7.16888853 9.50734315 0.94679616
7.16888853 9.50734315 5.29479614
7.16888853 9.50734315 9.64279612
-3.80146000 8.38086707 3.12079627
-3.80146000 8.38086707 7.46879625
-3.80146000 8.38086707 11.81679623
-0.27043398 1.24651856 0.94679616
-0.27043398 1.24651856 5.29479614
-0.27043398 1.24651856 9.64279612
-1.07907116 4.25045471 0.94679616
-1.07907116 4.25045471 5.29479614
-1.07907116 4.25045471 9.64279612
0.83468031 3.12397863 3.12079627
0.83468031 3.12397863 7.46879625
0.83468031 3.12397863 11.81679623
-1.88770852 7.25439098 0.94679616
-1.88770852 7.25439098 5.29479614
-1.88770852 7.25439098 9.64279612
0.02604295 6.12791489 3.12079627
0.02604295 6.12791489 7.46879625
0.02604295 6.12791489 11.81679623
-2.69634576 10.25832725 0.94679616
-2.69634576 10.25832725 5.29479614
-2.69634576 10.25832725 9.64279612
-0.78259429 9.13185116 3.12079627
-0.78259429 9.13185116 7.46879625
-0.78259429 9.13185116 11.81679623
1.93979442 5.00143881 0.94679616
1.93979442 5.00143881 5.29479614
1.93979442 5.00143881 9.64279612
1.13115718 8.00537508 0.94679616
1.13115718 8.00537508 5.29479614
1.13115718 8.00537508 9.64279612
3.04490866 6.87889899 3.12079627
3.04490866 6.87889899 7.46879625
3.04490866 6.87889899 11.81679623
2.23627148 9.88283514 3.12079627
2.23627148 9.88283514 7.46879625
2.23627148 9.88283514 11.81679623
4.15002295 8.75635906 0.94679616
4.15002295 8.75635906 5.29479614
4.15002295 8.75635906 9.64279612
5.25513706 10.63381924 3.12079627
5.25513706 10.63381924 7.46879625
5.25513706 10.63381924 11.81679623
3.15275031 0.49553446 4.20779621
3.15275031 0.49553446 8.55579619
4.25786454 2.37299465 2.03379610
4.25786454 2.37299465 6.38179608
4.25786454 2.37299465 10.72979629
8.08536749 0.12004247 2.03379610
8.08536749 0.12004247 6.38179608
8.08536749 0.12004247 10.72979629
6.17161602 1.24651856 4.20779621
6.17161602 1.24651856 8.55579619
7.27673031 3.12397863 2.03379610
7.27673031 3.12397863 6.38179608
7.27673031 3.12397863 10.72979629
5.36297884 4.25045471 4.20779621
5.36297884 4.25045471 8.55579619
6.46809295 6.12791489 2.03379610
6.46809295 6.12791489 6.38179608
6.46809295 6.12791489 10.72979629
11.10423326 0.87102646 2.03379610
11.10423326 0.87102646 6.38179608
11.10423326 0.87102646 10.72979629
9.19048179 1.99750254 4.20779621
9.19048179 1.99750254 8.55579619
10.29559589 3.87496272 2.03379610
10.29559589 3.87496272 6.38179608
10.29559589 3.87496272 10.72979629
8.38184442 5.00143881 4.20779621
8.38184442 5.00143881 8.55579619
-3.39714134 6.87889899 2.03379610
-3.39714134 6.87889899 6.38179608
-3.39714134 6.87889899 10.72979629
7.57320718 8.00537508 4.20779621
7.57320718 8.00537508 8.55579619
-4.20577852 9.88283514 2.03379610
-4.20577852 9.88283514 6.38179608
-4.20577852 9.88283514 10.72979629
6.76457001 11.00931123 4.20779621
6.76457001 11.00931123 8.55579619
1.23899884 1.62201055 2.03379610
1.23899884 1.62201055 6.38179608
1.23899884 1.62201055 10.72979629
-0.67475264 2.74848664 4.20779621
-0.67475264 2.74848664 8.55579619
0.43036160 4.62594682 2.03379610
0.43036160 4.62594682 6.38179608
0.43036160 4.62594682 10.72979629
-1.48338987 5.75242290 4.20779621
-1.48338987 5.75242290 8.55579619
-0.37827557 7.62988297 2.03379610
-0.37827557 7.62988297 6.38179608
-0.37827557 7.62988297 10.72979629
-2.29202705 8.75635906 4.20779621
-2.29202705 8.75635906 8.55579619
-1.18691294 10.63381924 2.03379610
-1.18691294 10.63381924 6.38179608
-1.18691294 10.63381924 10.72979629
2.34411307 3.49947073 4.20779621
2.34411307 3.49947073 8.55579619
3.44922737 5.37693080 2.03379610
3.44922737 5.37693080 6.38179608
3.44922737 5.37693080 10.72979629
1.53547590 6.50340689 4.20779621
1.53547590 6.50340689 8.55579619
2.64059000 8.38086707 2.03379610
2.64059000 8.38086707 6.38179608
2.64059000 8.38086707 10.72979629
0.72683853 9.50734315 4.20779621
0.72683853 9.50734315 8.55579619
4.55434148 7.25439098 4.20779621
4.55434148 7.25439098 8.55579619
5.65945571 9.13185116 2.03379610
5.65945571 9.13185116 6.38179608
5.65945571 9.13185116 10.72979629
3.74570424 10.25832725 4.20779621
3.74570424 10.25832725 8.55579619
8.10010143 1.32049041 20.08779619
-3.49779632 11.22934963 15.75954620
5.47836757 1.10045212 15.75954620
8.10010143 1.32049041 17.20229628
-3.49779632 11.22934963 18.64504612
5.47836757 1.10045212 18.64504612
8.10010143 1.32049041 14.31679613
-3.49779632 11.22934963 21.53054626
5.47836757 1.10045212 21.53054626
4.01707936 3.27943233 20.08779619
1.72092973 5.07541078 20.08779619
1.29433019 2.14356898 20.08779619
9.26054689 3.71950902 15.75954620
11.55669633 1.92353069 15.75954620
-0.90080394 4.85537237 15.75954620
4.01707936 3.27943233 17.20229628
1.72092973 5.07541078 17.20229628
1.29433019 2.14356898 17.20229628
9.26054689 3.71950902 18.64504612
11.55669633 1.92353069 18.64504612
-0.90080394 4.85537237 18.64504612
4.01707936 3.27943233 14.31679613
1.72092973 5.07541078 14.31679613
1.29433019 2.14356898 14.31679613
9.26054689 3.71950902 21.53054626
11.55669633 1.92353069 21.53054626
-0.90080394 4.85537237 21.53054626
-2.36209234 7.03435269 20.08779619
-4.65824178 8.83033102 20.08779619
7.79925868 5.89848923 20.08779619
2.88137538 7.47442927 15.75954620
5.17752482 5.67845094 15.75954620
5.60412436 8.61029273 15.75954620
-2.36209234 7.03435269 17.20229628
-4.65824178 8.83033102 17.20229628
7.79925868 5.89848923 17.20229628
2.88137538 7.47442927 18.64504612
5.17752482 5.67845094 18.64504612
5.60412436 8.61029273 18.64504612
-2.36209234 7.03435269 14.31679613
-4.65824178 8.83033102 14.31679613
7.79925868 5.89848923 14.31679613
2.88137538 7.47442927 21.53054626
5.17752482 5.67845094 21.53054626
5.60412436 8.61029273 21.53054626
4.14283615 10.78927294 20.08779619
1.42008698 9.65340959 20.08779619
-1.20164669 9.43337119 15.75954620
4.14283615 10.78927294 17.20229628
1.42008698 9.65340959 17.20229628
-1.20164669 9.43337119 18.64504612
4.14283615 10.78927294 14.31679613
1.42008698 9.65340959 14.31679613
-1.20164669 9.43337119 21.53054626
6.40846470 1.13086698 20.08779619
2.27808957 0.76213384 20.08779619
8.55266973 2.14845034 15.75954620
6.40846470 1.13086698 17.20229628
2.27808957 0.76213384 17.20229628
8.55266973 2.14845034 18.64504612
6.40846470 1.13086698 14.31679613
2.27808957 0.76213384 14.31679613
8.55266973 2.14845034 21.53054626
-1.82483003 11.00931123 15.75954620
2.46986992 11.00931123 20.08779619
-1.82483003 11.00931123 18.64504612
2.46986992 11.00931123 17.20229628
-1.82483003 11.00931123 21.53054626
2.46986992 11.00931123 14.31679613
11.10412803 1.09557076 20.08779619
0.02929319 4.88578723 20.08779619
8.78301806 4.51705409 20.08779619
2.17349803 5.90337070 15.75954620
0.36423306 2.11315412 15.75954620
4.49460819 2.48188726 15.75954620
11.10412803 1.09557076 17.20229628
0.02929319 4.88578723 17.20229628
8.78301806 4.51705409 17.20229628
2.17349803 5.90337070 18.64504612
0.36423306 2.11315412 18.64504612
4.49460819 2.48188726 18.64504612
11.10412803 1.09557076 14.31679613
0.02929319 4.88578723 14.31679613
8.78301806 4.51705409 14.31679613
2.17349803 5.90337070 21.53054626
0.36423306 2.11315412 21.53054626
4.49460819 2.48188726 21.53054626
10.93351311 3.49947073 15.75954620
2.34411307 3.49947073 20.08779619
10.93351311 3.49947073 18.64504612
2.34411307 3.49947073 17.20229628
10.93351311 3.49947073 21.53054626
2.34411307 3.49947073 14.31679613
4.72495652 4.85049101 20.08779619
6.53422149 8.64070759 20.08779619
2.40384655 8.27197434 20.08779619
-4.20567348 9.65829095 15.75954620
6.86916155 5.86807437 15.75954620
-1.88456351 6.23680762 15.75954620
4.72495652 4.85049101 17.20229628
6.53422149 8.64070759 17.20229628
2.40384655 8.27197434 17.20229628
-4.20567348 9.65829095 18.64504612
6.86916155 5.86807437 18.64504612
-1.88456351 6.23680762 18.64504612
4.72495652 4.85049101 14.31679613
6.53422149 8.64070759 14.31679613
2.40384655 8.27197434 14.31679613
-4.20567348 9.65829095 21.53054626
6.86916155 5.86807437 21.53054626
-1.88456351 6.23680762 21.53054626
4.55434148 7.25439098 15.75954620
8.84904156 7.25439098 20.08779619
4.55434148 7.25439098 18.64504612
8.84904156 7.25439098 17.20229628
4.55434148 7.25439098 21.53054626
8.84904156 7.25439098 14.31679613
-1.65421499 8.60541126 20.08779619
0.48998985 9.62299474 15.75954620
4.62036498 9.99172787 15.75954620
-1.65421499 8.60541126 17.20229628
0.48998985 9.62299474 18.64504612
4.62036498 9.99172787 18.64504612
-1.65421499 8.60541126 14.31679613
0.48998985 9.62299474 21.53054626
4.62036498 9.99172787 21.53054626
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 60843
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 60854
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 60854
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 60926
maximum and minimum number of plane-waves per node : 60926 60843
maximum number of plane-waves: 60926
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 37
IXMIN= -21 IYMIN= -21 IZMIN= -37
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 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 968032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 45649. kBytes
fftplans : 35215. kBytes
grid : 83034. kBytes
one-center: 893. kBytes
wavefun : 773241. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 75
(NGX =128 NGY =128 NGZ =240)
gives a total of 138675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1236.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2692
Maximum index for augmentation-charges 1207 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
FEWALD: cpu time 0.0708: real time 0.0708
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4252: real time 0.4251
SETDIJ: cpu time 0.0679: real time 0.0679