vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.07 15:01:23
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.25
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
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 Ru_pv 28Jan2005
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= 1 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
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 Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.225 0.334 0.263- 4 1.42 57 1.42 63 1.42
2 0.100 0.337 0.723- 3 1.42 12 1.42 6 1.42
3 0.016 0.337 0.723- 2 1.42 163 1.42 165 1.42
4 0.141 0.334 0.263- 1 1.42 10 1.42 8 1.42
5 0.016 0.374 0.270- 10 1.42 157 1.42 169 1.42
6 0.141 0.296 0.717- 9 1.42 14 1.42 2 1.42
7 0.225 0.378 0.715- 12 1.42 67 1.42 55 1.42
8 0.100 0.293 0.270- 11 1.42 4 1.42 16 1.42
9 0.225 0.296 0.717- 6 1.42 69 1.42 55 1.42
10 0.100 0.374 0.270- 5 1.42 18 1.42 4 1.42
11 0.016 0.293 0.270- 8 1.42 175 1.42 157 1.42
12 0.141 0.378 0.715- 7 1.42 2 1.42 20 1.42
13 0.224 0.413 0.289- 18 1.42 73 1.42 57 1.42
14 0.100 0.257 0.699- 17 1.42 6 1.42 22 1.42
15 0.016 0.417 0.695- 20 1.42 163 1.42 179 1.42
16 0.141 0.254 0.289- 19 1.42 24 1.42 8 1.42
17 0.016 0.257 0.699- 14 1.42 165 1.42 181 1.42
18 0.141 0.413 0.289- 13 1.42 10 1.42 26 1.42
19 0.225 0.254 0.289- 16 1.42 63 1.42 79 1.42
20 0.100 0.417 0.695- 15 1.42 28 1.42 12 1.42
21 0.016 0.448 0.320- 26 1.42 185 1.42 169 1.42
22 0.141 0.223 0.668- 25 1.42 14 1.42 30 1.42
23 0.225 0.451 0.664- 28 1.42 83 1.42 67 1.43
24 0.100 0.220 0.321- 27 1.42 16 1.42 32 1.42
25 0.225 0.223 0.668- 22 1.42 69 1.42 85 1.42
26 0.100 0.448 0.320- 21 1.42 34 1.42 18 1.42
27 0.016 0.220 0.321- 24 1.42 175 1.42 191 1.42
28 0.141 0.451 0.664- 23 1.42 36 1.42 20 1.42
29 0.225 0.476 0.361- 34 1.42 73 1.42 89 1.42
30 0.100 0.195 0.627- 33 1.42 38 1.42 22 1.42
31 0.016 0.479 0.622- 36 1.42 179 1.42 195 1.42
32 0.141 0.192 0.363- 35 1.42 40 1.42 24 1.42
33 0.016 0.195 0.627- 30 1.42 197 1.42 181 1.42
34 0.141 0.476 0.360- 29 1.42 26 1.42 42 1.42
35 0.225 0.192 0.363- 32 1.42 79 1.42 95 1.42
36 0.100 0.479 0.623- 31 1.42 28 1.42 44 1.42
37 0.016 0.497 0.409- 42 1.42 185 1.42 201 1.42
38 0.141 0.175 0.578- 41 1.42 30 1.42 46 1.42
39 0.225 0.499 0.573- 44 1.42 99 1.43 83 1.43
40 0.100 0.173 0.412- 43 1.42 48 1.42 32 1.42
41 0.225 0.175 0.578- 38 1.42 85 1.42 101 1.42
42 0.099 0.497 0.409- 37 1.42 34 1.42 50 1.43
43 0.016 0.173 0.412- 40 1.42 207 1.42 191 1.42
44 0.141 0.499 0.573- 39 1.42 52 1.42 36 1.42
45 0.224 0.509 0.463- 50 1.42 99 1.43 89 1.43
46 0.100 0.164 0.523- 49 1.42 38 1.42 48 1.42
47 0.016 0.509 0.519- 52 1.42 195 1.42 201 1.42
48 0.141 0.164 0.467- 51 1.42 40 1.42 46 1.42
49 0.016 0.164 0.523- 46 1.42 197 1.42 207 1.42
50 0.141 0.509 0.463- 45 1.42 52 1.42 42 1.43
51 0.225 0.164 0.467- 48 1.42 95 1.42 101 1.42
52 0.099 0.509 0.519- 47 1.42 44 1.42 50 1.42
53 0.475 0.333 0.263- 56 1.42 109 1.42 115 1.42
54 0.350 0.337 0.723- 55 1.42 64 1.42 58 1.42
55 0.266 0.337 0.723- 54 1.42 9 1.42 7 1.42
56 0.391 0.333 0.263- 53 1.42 62 1.42 60 1.42
57 0.266 0.374 0.270- 62 1.42 1 1.42 13 1.42
58 0.391 0.296 0.718- 61 1.42 66 1.42 54 1.42
59 0.475 0.378 0.716- 64 1.42 119 1.42 107 1.42
60 0.350 0.293 0.270- 63 1.42 56 1.42 68 1.42
61 0.475 0.296 0.718- 58 1.42 121 1.42 107 1.42
62 0.350 0.374 0.270- 57 1.42 70 1.42 56 1.42
63 0.266 0.293 0.270- 60 1.42 19 1.42 1 1.42
64 0.391 0.378 0.716- 59 1.42 54 1.42 72 1.42
65 0.474 0.413 0.289- 70 1.42 125 1.42 109 1.42
66 0.350 0.257 0.699- 69 1.42 58 1.42 74 1.42
67 0.266 0.416 0.695- 72 1.42 7 1.42 23 1.43
68 0.391 0.254 0.289- 71 1.42 76 1.42 60 1.42
69 0.266 0.257 0.699- 66 1.42 9 1.42 25 1.42
70 0.391 0.413 0.289- 65 1.42 62 1.42 78 1.42
71 0.475 0.254 0.289- 68 1.42 131 1.42 115 1.42
72 0.350 0.416 0.695- 67 1.42 80 1.42 64 1.42
73 0.266 0.448 0.320- 78 1.42 13 1.42 29 1.42
74 0.391 0.223 0.668- 77 1.42 66 1.42 82 1.42
75 0.475 0.450 0.663- 80 1.42 135 1.42 119 1.42
76 0.350 0.220 0.321- 79 1.42 68 1.42 84 1.42
77 0.475 0.223 0.668- 74 1.42 121 1.42 137 1.42
78 0.349 0.447 0.320- 86 1.42 73 1.42 70 1.42
79 0.266 0.220 0.321- 76 1.42 19 1.42 35 1.42
80 0.391 0.450 0.663- 75 1.42 72 1.42 88 1.43
81 0.474 0.476 0.360- 125 1.42 86 1.42 141 1.43
82 0.350 0.195 0.627- 85 1.42 90 1.42 74 1.42
83 0.266 0.479 0.622- 88 1.42 23 1.42 39 1.43
84 0.391 0.192 0.363- 87 1.42 92 1.42 76 1.42
85 0.266 0.195 0.627- 82 1.42 41 1.42 25 1.42
86 0.391 0.476 0.360- 78 1.42 81 1.42 94 1.43
87 0.475 0.192 0.363- 84 1.42 131 1.42 147 1.42
88 0.350 0.479 0.622- 83 1.42 96 1.42 80 1.43
89 0.266 0.498 0.409- 94 1.41 29 1.42 45 1.43
90 0.391 0.175 0.578- 93 1.42 82 1.42 98 1.42
91 0.474 0.498 0.574- 135 1.41 96 1.41 151 1.43
92 0.350 0.173 0.412- 95 1.42 100 1.42 84 1.42
93 0.475 0.175 0.578- 90 1.42 137 1.42 153 1.42
94 0.349 0.498 0.408- 89 1.41 86 1.43 102 1.43
95 0.266 0.173 0.412- 92 1.42 51 1.42 35 1.42
96 0.391 0.499 0.574- 91 1.41 88 1.42 104 1.44
97 0.475 0.510 0.462- 102 1.42 141 1.44 151 1.45
98 0.350 0.164 0.523- 101 1.42 90 1.42 100 1.42
99 0.266 0.511 0.519- 39 1.43 45 1.43 104 1.43
100 0.391 0.164 0.467- 103 1.42 92 1.42 98 1.42
101 0.266 0.164 0.523- 98 1.42 41 1.42 51 1.42
102 0.391 0.511 0.462- 97 1.42 94 1.43 104 1.45
103 0.475 0.164 0.467- 100 1.42 147 1.42 153 1.42
104 0.350 0.513 0.520- 99 1.43 96 1.44 102 1.45
105 0.725 0.333 0.264- 108 1.42 161 1.42 167 1.42
106 0.600 0.337 0.723- 107 1.42 110 1.42 116 1.42
107 0.516 0.337 0.723- 106 1.42 61 1.42 59 1.42
108 0.641 0.333 0.264- 105 1.42 114 1.42 112 1.42
109 0.516 0.374 0.270- 114 1.42 53 1.42 65 1.42
110 0.641 0.296 0.718- 113 1.42 118 1.42 106 1.42
111 0.725 0.378 0.715- 116 1.42 159 1.42 171 1.42
112 0.600 0.292 0.270- 115 1.42 120 1.42 108 1.42
113 0.725 0.296 0.717- 110 1.42 173 1.42 159 1.42
114 0.600 0.374 0.270- 109 1.42 108 1.42 122 1.42
115 0.516 0.292 0.270- 112 1.42 71 1.42 53 1.42
116 0.641 0.378 0.716- 111 1.42 124 1.42 106 1.42
117 0.725 0.413 0.290- 122 1.42 161 1.42 177 1.42
118 0.600 0.257 0.699- 121 1.42 110 1.42 126 1.42
119 0.516 0.416 0.695- 124 1.42 59 1.42 75 1.42
120 0.641 0.254 0.289- 123 1.42 128 1.42 112 1.42
121 0.516 0.257 0.699- 118 1.42 61 1.42 77 1.42
122 0.641 0.413 0.290- 117 1.42 130 1.42 114 1.42
123 0.725 0.254 0.289- 120 1.42 183 1.42 167 1.42
124 0.600 0.416 0.695- 119 1.42 116 1.42 132 1.42
125 0.516 0.448 0.320- 81 1.42 65 1.42 130 1.43
126 0.641 0.223 0.668- 129 1.42 118 1.42 134 1.42
127 0.725 0.450 0.663- 132 1.42 171 1.42 187 1.43
128 0.600 0.220 0.321- 131 1.42 120 1.42 136 1.42
129 0.725 0.223 0.668- 126 1.42 173 1.42 189 1.42
130 0.600 0.448 0.320- 138 1.42 122 1.42 125 1.43
131 0.516 0.220 0.321- 128 1.42 71 1.42 87 1.42
132 0.641 0.450 0.663- 127 1.42 140 1.42 124 1.42
133 0.725 0.477 0.361- 138 1.42 177 1.42 193 1.43
134 0.600 0.195 0.627- 137 1.42 142 1.42 126 1.42
135 0.516 0.478 0.622- 91 1.41 75 1.42 140 1.42
136 0.641 0.192 0.363- 139 1.42 144 1.42 128 1.42
137 0.516 0.195 0.627- 134 1.42 93 1.42 77 1.42
138 0.641 0.477 0.360- 130 1.42 133 1.42 146 1.43
139 0.725 0.192 0.363- 136 1.42 199 1.42 183 1.42
140 0.600 0.478 0.622- 148 1.42 132 1.42 135 1.42
141 0.515 0.499 0.407- 81 1.43 146 1.44 97 1.44
142 0.641 0.175 0.578- 145 1.42 134 1.42 150 1.42
143 0.724 0.499 0.573- 148 1.41 187 1.42 203 1.44
144 0.600 0.173 0.412- 147 1.42 152 1.42 136 1.42
145 0.725 0.175 0.578- 142 1.42 189 1.42 205 1.42
146 0.600 0.500 0.406- 138 1.43 141 1.44 154 1.44
147 0.516 0.173 0.412- 144 1.42 103 1.42 87 1.42
148 0.641 0.498 0.573- 143 1.41 140 1.42 156 1.43
149 0.725 0.512 0.462- 154 1.43 193 1.43 203 1.45
150 0.600 0.164 0.523- 153 1.42 142 1.42 152 1.42
151 0.516 0.511 0.520- 156 1.42 91 1.43 97 1.45
152 0.641 0.164 0.467- 155 1.42 144 1.42 150 1.42
153 0.516 0.164 0.523- 150 1.42 93 1.42 103 1.42
154 0.641 0.511 0.462- 149 1.43 146 1.44 156 1.45
155 0.725 0.164 0.467- 152 1.42 199 1.42 205 1.42
156 0.600 0.511 0.520- 151 1.42 148 1.43 154 1.45
157 0.975 0.334 0.263- 160 1.42 5 1.42 11 1.42
158 0.850 0.337 0.723- 159 1.42 162 1.42 168 1.42
159 0.766 0.337 0.723- 158 1.42 111 1.42 113 1.42
160 0.891 0.334 0.263- 157 1.42 166 1.42 164 1.42
161 0.766 0.374 0.270- 166 1.42 105 1.42 117 1.42
162 0.891 0.296 0.717- 165 1.42 170 1.42 158 1.42
163 0.975 0.378 0.715- 168 1.42 3 1.42 15 1.42
164 0.850 0.293 0.270- 167 1.42 160 1.42 172 1.42
165 0.975 0.296 0.717- 162 1.42 17 1.42 3 1.42
166 0.850 0.374 0.270- 161 1.42 160 1.42 174 1.42
167 0.766 0.293 0.270- 164 1.42 105 1.42 123 1.42
168 0.891 0.378 0.715- 163 1.42 176 1.42 158 1.42
169 0.975 0.413 0.289- 174 1.42 21 1.42 5 1.42
170 0.850 0.257 0.699- 173 1.42 178 1.42 162 1.42
171 0.766 0.416 0.695- 176 1.42 127 1.42 111 1.42
172 0.891 0.254 0.289- 175 1.42 180 1.42 164 1.42
173 0.766 0.257 0.699- 170 1.42 113 1.42 129 1.42
174 0.891 0.413 0.290- 169 1.42 182 1.42 166 1.42
175 0.975 0.254 0.289- 172 1.42 27 1.42 11 1.42
176 0.850 0.416 0.695- 171 1.42 168 1.42 184 1.43
177 0.766 0.448 0.321- 182 1.42 133 1.42 117 1.42
178 0.891 0.223 0.668- 181 1.42 170 1.42 186 1.42
179 0.975 0.451 0.664- 184 1.42 31 1.42 15 1.42
180 0.850 0.220 0.321- 183 1.42 172 1.42 188 1.42
181 0.975 0.223 0.668- 178 1.42 17 1.42 33 1.42
182 0.850 0.448 0.320- 177 1.42 190 1.42 174 1.42
183 0.766 0.220 0.321- 180 1.42 123 1.42 139 1.42
184 0.891 0.451 0.663- 179 1.42 192 1.42 176 1.43
185 0.975 0.476 0.361- 190 1.42 21 1.42 37 1.42
186 0.850 0.195 0.627- 189 1.42 194 1.42 178 1.42
187 0.766 0.478 0.622- 143 1.42 192 1.42 127 1.43
188 0.891 0.192 0.363- 191 1.42 196 1.42 180 1.42
189 0.766 0.195 0.627- 186 1.42 145 1.42 129 1.42
190 0.891 0.476 0.361- 185 1.42 182 1.42 198 1.42
191 0.975 0.192 0.363- 188 1.42 27 1.42 43 1.42
192 0.850 0.479 0.622- 187 1.42 184 1.42 200 1.43
193 0.766 0.498 0.408- 198 1.41 133 1.43 149 1.43
194 0.891 0.175 0.578- 197 1.42 186 1.42 202 1.42
195 0.975 0.499 0.573- 200 1.42 47 1.42 31 1.42
196 0.850 0.173 0.412- 199 1.42 204 1.42 188 1.42
197 0.975 0.175 0.578- 194 1.42 33 1.42 49 1.42
198 0.850 0.498 0.409- 193 1.41 190 1.42 206 1.43
199 0.766 0.173 0.412- 196 1.42 155 1.42 139 1.42
200 0.891 0.499 0.573- 195 1.42 192 1.43 208 1.43
201 0.975 0.509 0.463- 206 1.42 47 1.42 37 1.42
202 0.850 0.164 0.523- 205 1.42 194 1.42 204 1.42
203 0.766 0.513 0.520- 208 1.43 143 1.44 149 1.45
204 0.891 0.164 0.467- 207 1.42 196 1.42 202 1.42
205 0.766 0.164 0.523- 202 1.42 145 1.42 155 1.42
206 0.891 0.509 0.463- 201 1.42 208 1.43 198 1.43
207 0.975 0.164 0.467- 204 1.42 43 1.42 49 1.42
208 0.850 0.511 0.519- 206 1.43 200 1.43 203 1.43
209 0.446 0.622 0.426- 217 2.56 219 2.56 216 2.60 215 2.61 211 2.63 210 2.68
210 0.364 0.642 0.526- 212 2.48 211 2.52 220 2.59 213 2.60 209 2.68 217 2.73
211 0.367 0.697 0.440- 212 2.50 220 2.52 210 2.52 218 2.61 223 2.62 209 2.63 219 2.63 214 2.66
212 0.297 0.715 0.536- 210 2.48 211 2.50 220 2.54 214 2.57 224 2.63 213 2.63
213 0.380 0.685 0.628- 225 2.53 220 2.53 221 2.56 210 2.60 212 2.63
214 0.293 0.774 0.452- 224 2.50 226 2.50 223 2.54 212 2.57 222 2.61 211 2.66
215 0.516 0.658 0.332- 218 2.51 219 2.51 228 2.54 209 2.61 216 2.66
216 0.598 0.623 0.424- 219 2.55 217 2.56 209 2.60 229 2.62 227 2.65 215 2.66
217 0.524 0.639 0.523- 216 2.56 221 2.56 209 2.56 219 2.59 220 2.64 230 2.68 210 2.73 227 2.81
218 0.444 0.730 0.347- 215 2.51 219 2.55 228 2.55 223 2.56 232 2.56 222 2.57 211 2.61
219 0.522 0.696 0.434- 215 2.51 216 2.55 218 2.55 228 2.56 209 2.56 217 2.59 220 2.60 230 2.62
211 2.63 229 2.64 223 2.71 233 2.71
220 0.446 0.714 0.534- 211 2.52 213 2.53 212 2.54 225 2.55 221 2.55 210 2.59 219 2.60 223 2.60
224 2.63 217 2.64 234 2.72 230 2.74
221 0.530 0.684 0.621- 220 2.55 230 2.55 225 2.56 235 2.56 217 2.56 213 2.56 231 2.56
222 0.368 0.803 0.357- 223 2.51 232 2.56 218 2.57 226 2.58 214 2.61
223 0.442 0.773 0.447- 222 2.51 224 2.52 226 2.54 214 2.54 218 2.56 232 2.57 220 2.60 234 2.61
211 2.62 236 2.64 219 2.71 233 2.74
224 0.373 0.791 0.545- 214 2.50 226 2.51 223 2.52 225 2.60 234 2.62 212 2.63 237 2.63 220 2.63
225 0.455 0.758 0.633- 213 2.53 220 2.55 221 2.56 235 2.57 238 2.58 234 2.58 224 2.60
226 0.368 0.846 0.459- 214 2.50 224 2.51 223 2.54 222 2.58 237 2.61 236 2.64
227 0.689 0.643 0.518- 239 2.47 229 2.52 230 2.58 231 2.62 216 2.65 217 2.81
228 0.594 0.730 0.343- 215 2.54 233 2.55 218 2.55 232 2.56 219 2.56 240 2.56 229 2.60
229 0.677 0.697 0.432- 239 2.50 230 2.52 227 2.52 228 2.60 216 2.62 233 2.62 219 2.64 241 2.67
230 0.607 0.714 0.530- 229 2.52 231 2.52 239 2.53 235 2.55 221 2.55 227 2.58 233 2.61 219 2.62
242 2.62 217 2.68 234 2.73 220 2.74
231 0.681 0.686 0.621- 235 2.52 230 2.52 221 2.56 227 2.62 239 2.65
232 0.519 0.803 0.355- 218 2.56 222 2.56 228 2.56 240 2.56 233 2.57 223 2.57 236 2.59
233 0.603 0.773 0.443- 240 2.51 242 2.52 243 2.54 241 2.55 228 2.55 232 2.57 234 2.60 230 2.61
229 2.62 236 2.63 219 2.71 223 2.74
234 0.527 0.793 0.542- 238 2.51 236 2.52 237 2.53 244 2.54 235 2.58 225 2.58 233 2.60 223 2.61
224 2.62 242 2.63 220 2.72 230 2.73
235 0.606 0.758 0.630- 231 2.52 230 2.55 221 2.56 238 2.56 225 2.57 234 2.58 242 2.60
236 0.523 0.848 0.456- 237 2.50 244 2.51 234 2.52 232 2.59 233 2.63 223 2.64 226 2.64 243 2.64
237 0.454 0.866 0.553- 244 2.50 236 2.50 234 2.53 238 2.58 226 2.61 224 2.63
238 0.531 0.831 0.643- 234 2.51 235 2.56 225 2.58 237 2.58 244 2.59
239 0.756 0.715 0.524- 227 2.47 229 2.50 230 2.53 241 2.58 242 2.62 231 2.65
240 0.669 0.804 0.350- 233 2.51 228 2.56 232 2.56 241 2.59 243 2.59
241 0.752 0.775 0.440- 243 2.49 242 2.50 233 2.55 239 2.58 240 2.59 229 2.67
242 0.681 0.791 0.537- 241 2.50 243 2.51 233 2.52 235 2.60 239 2.62 230 2.62 234 2.63 244 2.64
243 0.678 0.846 0.452- 241 2.49 242 2.51 233 2.54 244 2.59 240 2.59 236 2.64
244 0.600 0.866 0.549- 237 2.50 236 2.51 234 2.54 243 2.59 238 2.59 242 2.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
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 : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.224535430 0.333514810 0.263282020
0.099598970 0.337244020 0.722845940
0.016085940 0.337243950 0.722812850
0.140996520 0.333535880 0.263288180
0.015989430 0.374455470 0.270077560
0.141070290 0.296203310 0.717273880
0.224590090 0.378042800 0.715259160
0.099554600 0.292569830 0.269706610
0.224577050 0.296156660 0.717327820
0.099529980 0.374458610 0.270008800
0.016055490 0.292561900 0.269722260
0.141026800 0.378085760 0.715274990
0.224443270 0.413148360 0.289376940
0.099642330 0.257313890 0.698659870
0.016032760 0.416646990 0.695247920
0.141064270 0.253876300 0.289141880
0.016098490 0.257316010 0.698666890
0.140953580 0.413194610 0.289275330
0.224602220 0.253861170 0.289127560
0.099600570 0.416645960 0.695283720
0.015977160 0.447750870 0.320060850
0.141124610 0.222762900 0.668019180
0.224638370 0.450739750 0.663561850
0.099630620 0.219749950 0.320664470
0.224618690 0.222739680 0.668033230
0.099530740 0.447755630 0.319993210
0.016104330 0.219734130 0.320666460
0.141072570 0.450794920 0.663771800
0.224507110 0.476348770 0.360568020
0.099667280 0.194668580 0.626844230
0.016005710 0.478765920 0.622482730
0.141125980 0.192258810 0.362588000
0.016147020 0.194668380 0.626855440
0.140961910 0.476291100 0.360492550
0.224614660 0.192262610 0.362598350
0.099598470 0.478757190 0.622506220
0.016115850 0.497204710 0.408946510
0.141132600 0.174732540 0.577663790
0.224526340 0.499304420 0.573447540
0.099673730 0.173177460 0.412437080
0.224672640 0.174730220 0.577674790
0.099482260 0.497174280 0.408923830
0.016134290 0.173178060 0.412436220
0.141035710 0.498886560 0.573434300
0.224354260 0.509384440 0.462880400
0.099659860 0.164124600 0.523333040
0.016160980 0.509287760 0.519081640
0.141142570 0.163602030 0.467116790
0.016167750 0.164128740 0.523335080
0.141111560 0.508728610 0.462897010
0.224666080 0.163597820 0.467120090
0.099463090 0.509257700 0.519078710
0.474607170 0.333472660 0.263377560
0.349539830 0.337094780 0.723113340
0.266046700 0.337175460 0.722946490
0.391030060 0.333466790 0.263284970
0.265967160 0.374410320 0.270062810
0.391061640 0.296056270 0.717561280
0.474583610 0.377843810 0.715696420
0.349558770 0.292515530 0.269632100
0.474597940 0.295999130 0.717650800
0.349529840 0.374362610 0.270062330
0.266047220 0.292539050 0.269640380
0.391001180 0.377920560 0.715507390
0.474486030 0.413047640 0.289493180
0.349619620 0.257211100 0.698825280
0.266062660 0.416497790 0.695105740
0.391067870 0.253825290 0.289121200
0.266061100 0.257264950 0.698755410
0.390979560 0.413030160 0.289476150
0.474620600 0.253806650 0.289150140
0.349558410 0.416379030 0.695178950
0.265840120 0.447619750 0.320207670
0.391121870 0.222683100 0.668112210
0.474518270 0.450128560 0.663478250
0.349626760 0.219728870 0.320674930
0.474623560 0.222657900 0.668118690
0.349351310 0.447452970 0.320328070
0.266085410 0.219740930 0.320669460
0.391056210 0.450407180 0.663445520
0.474102420 0.476338820 0.359756040
0.349649670 0.194637240 0.626887030
0.266009830 0.478759790 0.622313860
0.391122120 0.192234090 0.362610270
0.266121690 0.194654030 0.626880490
0.390636350 0.476173170 0.360427240
0.474606890 0.192202570 0.362600490
0.349614070 0.478527630 0.622208600
0.265935730 0.497759290 0.408651380
0.391128530 0.174714000 0.577687180
0.474360060 0.498200420 0.573595580
0.349663070 0.173156150 0.412455700
0.474676600 0.174702040 0.577680670
0.349158610 0.498061310 0.408209870
0.266113300 0.173170730 0.412449740
0.391167610 0.499192500 0.573740040
0.474642640 0.509753210 0.462175750
0.349647490 0.164103570 0.523353900
0.265700780 0.510901010 0.519262810
0.391139910 0.163558110 0.467128930
0.266148830 0.164115550 0.523355450
0.390877670 0.511038260 0.461991550
0.474670550 0.163534510 0.467118920
0.349617300 0.512726810 0.519638540
0.724626590 0.333494620 0.263557390
0.599598750 0.336997750 0.723351550
0.516089110 0.337004690 0.723396440
0.641059850 0.333484960 0.263563740
0.516046560 0.374332890 0.270240460
0.641121740 0.296001930 0.717604020
0.724671650 0.377892380 0.715308390
0.599578620 0.292499890 0.269790440
0.724660400 0.296040290 0.717492740
0.599627920 0.374348640 0.270394560
0.516105450 0.292493090 0.269727670
0.641084380 0.377837960 0.715553400
0.724646310 0.413075350 0.289842770
0.599649790 0.257141040 0.698898750
0.516044960 0.416210750 0.695354960
0.641081400 0.253806560 0.289190410
0.516084260 0.257152310 0.698915110
0.641150060 0.413070080 0.289754480
0.724629420 0.253819670 0.289197290
0.599611450 0.416193090 0.695252980
0.515830010 0.447640520 0.320093830
0.641147220 0.222646530 0.668121490
0.724572400 0.450314070 0.663152480
0.599619280 0.219668300 0.320667900
0.724655030 0.222655280 0.668103360
0.599812430 0.447728240 0.320198100
0.516085900 0.219680890 0.320673590
0.641130950 0.450083090 0.663243430
0.724831520 0.476531380 0.360555070
0.599666440 0.194594940 0.626898090
0.515934960 0.477593260 0.621658230
0.641123630 0.192164380 0.362579390
0.516126720 0.194608600 0.626900800
0.641374600 0.476726080 0.359654310
0.724619220 0.192175900 0.362578690
0.599728320 0.477572610 0.621501470
0.515381320 0.499140830 0.406804010
0.641136330 0.174676190 0.577688970
0.724420930 0.499198610 0.573499520
0.599664120 0.173075240 0.412433230
0.724697950 0.174684620 0.577681240
0.599821070 0.499811980 0.406432700
0.516111030 0.173093970 0.412434720
0.641224950 0.498281830 0.573350180
0.724768590 0.511999020 0.461916800
0.599654120 0.164056190 0.523352530
0.516005470 0.511100580 0.519744010
0.641137990 0.163505660 0.467118580
0.516151780 0.164071480 0.523353800
0.640582900 0.511248010 0.461887750
0.724677710 0.163520680 0.467111510
0.599524340 0.511255430 0.519713140
0.974564330 0.333535290 0.263366000
0.849635950 0.337158830 0.722852290
0.766149090 0.337089060 0.722976930
0.891044130 0.333515300 0.263415790
0.766083880 0.374381350 0.270400750
0.891134620 0.296153770 0.717287250
0.974621900 0.378072630 0.715201760
0.849594280 0.292541860 0.269736570
0.974640950 0.296198230 0.717246070
0.849600120 0.374410460 0.270312500
0.766101700 0.292530660 0.269783440
0.891052050 0.378030420 0.715137690
0.974534390 0.413179910 0.289417450
0.849688610 0.257241270 0.698738530
0.766092240 0.416336840 0.694917260
0.891080800 0.253845490 0.289142110
0.766131050 0.257195360 0.698806700
0.891060610 0.413139860 0.289615430
0.974614670 0.253858730 0.289145970
0.849582630 0.416460720 0.694928960
0.766161990 0.447565310 0.320615340
0.891155050 0.222719120 0.668042200
0.974533290 0.450794050 0.663730350
0.849645260 0.219715820 0.320666920
0.974650270 0.222751150 0.668020310
0.849648350 0.447635310 0.320452650
0.766103820 0.219691220 0.320677580
0.890960370 0.450733250 0.663437750
0.974563620 0.476297520 0.360587410
0.849683720 0.194625680 0.626872820
0.765927920 0.478466160 0.621879270
0.891136300 0.192225160 0.362578680
0.766152420 0.194608340 0.626896220
0.891009990 0.476353840 0.360750800
0.974632810 0.192246820 0.362584310
0.849571990 0.478744180 0.622179500
0.766353780 0.498421260 0.408363330
0.891147380 0.174726720 0.577657330
0.974571010 0.498911540 0.573414260
0.849676160 0.173125330 0.412421870
0.974692180 0.174732480 0.577659950
0.849542200 0.497829190 0.408781880
0.766123340 0.173091900 0.412425240
0.891055620 0.499312230 0.573378880
0.974510230 0.508798020 0.462908450
0.849671410 0.164107970 0.523326760
0.765982560 0.512885940 0.519557930
0.891155930 0.163582390 0.467102360
0.766172880 0.164080980 0.523341970
0.891261710 0.509466150 0.462916430
0.974684840 0.163606560 0.467106400
0.849880150 0.510925470 0.519213070
0.445531670 0.622141450 0.425891970
0.363933070 0.641977010 0.526448680
0.367399460 0.697017840 0.439914730
0.296866240 0.715025890 0.536338430
0.379965530 0.684808180 0.628315510
0.292896910 0.774481580 0.452344810
0.516387730 0.657807500 0.332304950
0.598173510 0.622811440 0.423800920
0.524151220 0.638775620 0.522644700
0.443818620 0.729692720 0.346943900
0.521949490 0.695585470 0.434227030
0.446381720 0.714405910 0.533765390
0.530304870 0.684429870 0.620779700
0.368382020 0.803493970 0.357017290
0.442008330 0.773216280 0.446780660
0.372546000 0.791164120 0.545056520
0.454787230 0.757507730 0.633252130
0.367770530 0.846009110 0.458914400
0.688968770 0.642554310 0.518146330
0.593890290 0.729927930 0.343414480
0.677388530 0.697414730 0.431698400
0.607422950 0.714383480 0.529895120
0.681079600 0.685802400 0.621477280
0.518815700 0.803351480 0.355000140
0.602837510 0.773330690 0.442874130
0.526671200 0.792640530 0.541862860
0.605847550 0.757824220 0.629642100
0.522790580 0.847932920 0.455748760
0.453684710 0.865575650 0.553355210
0.531090120 0.831342770 0.642906990
0.756230040 0.715411100 0.524210910
0.669471770 0.803591580 0.349617500
0.752490890 0.775267220 0.440337160
0.681146600 0.791066670 0.537111030
0.677996910 0.846375690 0.451832010
0.600493430 0.865856710 0.549444500
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
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 801
number of dos NEDOS = 301 number of ions NIONS = 244
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 36
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.72 48.92 35.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
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= -0.660E-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 = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1336.0000 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 = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.98 310.31
Fermi-wavevector in a.u.,A,eV,Ry = 0.805402 1.521989 8.825723 0.648672
Thomas-Fermi vector in A = 1.913640
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 133
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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.22453543 0.33351481 0.26328202
0.09959897 0.33724402 0.72284594
0.01608594 0.33724395 0.72281285
0.14099652 0.33353588 0.26328818
0.01598943 0.37445547 0.27007756
0.14107029 0.29620331 0.71727388
0.22459009 0.37804280 0.71525916
0.09955460 0.29256983 0.26970661
0.22457705 0.29615666 0.71732782
0.09952998 0.37445861 0.27000880
0.01605549 0.29256190 0.26972226
0.14102680 0.37808576 0.71527499
0.22444327 0.41314836 0.28937694
0.09964233 0.25731389 0.69865987
0.01603276 0.41664699 0.69524792
0.14106427 0.25387630 0.28914188
0.01609849 0.25731601 0.69866689
0.14095358 0.41319461 0.28927533
0.22460222 0.25386117 0.28912756
0.09960057 0.41664596 0.69528372
0.01597716 0.44775087 0.32006085
0.14112461 0.22276290 0.66801918
0.22463837 0.45073975 0.66356185
0.09963062 0.21974995 0.32066447
0.22461869 0.22273968 0.66803323
0.09953074 0.44775563 0.31999321
0.01610433 0.21973413 0.32066646
0.14107257 0.45079492 0.66377180
0.22450711 0.47634877 0.36056802
0.09966728 0.19466858 0.62684423
0.01600571 0.47876592 0.62248273
0.14112598 0.19225881 0.36258800
0.01614702 0.19466838 0.62685544
0.14096191 0.47629110 0.36049255
0.22461466 0.19226261 0.36259835
0.09959847 0.47875719 0.62250622
0.01611585 0.49720471 0.40894651
0.14113260 0.17473254 0.57766379
0.22452634 0.49930442 0.57344754
0.09967373 0.17317746 0.41243708
0.22467264 0.17473022 0.57767479
0.09948226 0.49717428 0.40892383
0.01613429 0.17317806 0.41243622
0.14103571 0.49888656 0.57343430
0.22435426 0.50938444 0.46288040
0.09965986 0.16412460 0.52333304
0.01616098 0.50928776 0.51908164
0.14114257 0.16360203 0.46711679
0.01616775 0.16412874 0.52333508
0.14111156 0.50872861 0.46289701
0.22466608 0.16359782 0.46712009
0.09946309 0.50925770 0.51907871
0.47460717 0.33347266 0.26337756
0.34953983 0.33709478 0.72311334
0.26604670 0.33717546 0.72294649
0.39103006 0.33346679 0.26328497
0.26596716 0.37441032 0.27006281
0.39106164 0.29605627 0.71756128
0.47458361 0.37784381 0.71569642
0.34955877 0.29251553 0.26963210
0.47459794 0.29599913 0.71765080
0.34952984 0.37436261 0.27006233
0.26604722 0.29253905 0.26964038
0.39100118 0.37792056 0.71550739
0.47448603 0.41304764 0.28949318
0.34961962 0.25721110 0.69882528
0.26606266 0.41649779 0.69510574
0.39106787 0.25382529 0.28912120
0.26606110 0.25726495 0.69875541
0.39097956 0.41303016 0.28947615
0.47462060 0.25380665 0.28915014
0.34955841 0.41637903 0.69517895
0.26584012 0.44761975 0.32020767
0.39112187 0.22268310 0.66811221
0.47451827 0.45012856 0.66347825
0.34962676 0.21972887 0.32067493
0.47462356 0.22265790 0.66811869
0.34935131 0.44745297 0.32032807
0.26608541 0.21974093 0.32066946
0.39105621 0.45040718 0.66344552
0.47410242 0.47633882 0.35975604
0.34964967 0.19463724 0.62688703
0.26600983 0.47875979 0.62231386
0.39112212 0.19223409 0.36261027
0.26612169 0.19465403 0.62688049
0.39063635 0.47617317 0.36042724
0.47460689 0.19220257 0.36260049
0.34961407 0.47852763 0.62220860
0.26593573 0.49775929 0.40865138
0.39112853 0.17471400 0.57768718
0.47436006 0.49820042 0.57359558
0.34966307 0.17315615 0.41245570
0.47467660 0.17470204 0.57768067
0.34915861 0.49806131 0.40820987
0.26611330 0.17317073 0.41244974
0.39116761 0.49919250 0.57374004
0.47464264 0.50975321 0.46217575
0.34964749 0.16410357 0.52335390
0.26570078 0.51090101 0.51926281
0.39113991 0.16355811 0.46712893
0.26614883 0.16411555 0.52335545
0.39087767 0.51103826 0.46199155
0.47467055 0.16353451 0.46711892
0.34961730 0.51272681 0.51963854
0.72462659 0.33349462 0.26355739
0.59959875 0.33699775 0.72335155
0.51608911 0.33700469 0.72339644
0.64105985 0.33348496 0.26356374
0.51604656 0.37433289 0.27024046
0.64112174 0.29600193 0.71760402
0.72467165 0.37789238 0.71530839
0.59957862 0.29249989 0.26979044
0.72466040 0.29604029 0.71749274
0.59962792 0.37434864 0.27039456
0.51610545 0.29249309 0.26972767
0.64108438 0.37783796 0.71555340
0.72464631 0.41307535 0.28984277
0.59964979 0.25714104 0.69889875
0.51604496 0.41621075 0.69535496
0.64108140 0.25380656 0.28919041
0.51608426 0.25715231 0.69891511
0.64115006 0.41307008 0.28975448
0.72462942 0.25381967 0.28919729
0.59961145 0.41619309 0.69525298
0.51583001 0.44764052 0.32009383
0.64114722 0.22264653 0.66812149
0.72457240 0.45031407 0.66315248
0.59961928 0.21966830 0.32066790
0.72465503 0.22265528 0.66810336
0.59981243 0.44772824 0.32019810
0.51608590 0.21968089 0.32067359
0.64113095 0.45008309 0.66324343
0.72483152 0.47653138 0.36055507
0.59966644 0.19459494 0.62689809
0.51593496 0.47759326 0.62165823
0.64112363 0.19216438 0.36257939
0.51612672 0.19460860 0.62690080
0.64137460 0.47672608 0.35965431
0.72461922 0.19217590 0.36257869
0.59972832 0.47757261 0.62150147
0.51538132 0.49914083 0.40680401
0.64113633 0.17467619 0.57768897
0.72442093 0.49919861 0.57349952
0.59966412 0.17307524 0.41243323
0.72469795 0.17468462 0.57768124
0.59982107 0.49981198 0.40643270
0.51611103 0.17309397 0.41243472
0.64122495 0.49828183 0.57335018
0.72476859 0.51199902 0.46191680
0.59965412 0.16405619 0.52335253
0.51600547 0.51110058 0.51974401
0.64113799 0.16350566 0.46711858
0.51615178 0.16407148 0.52335380
0.64058290 0.51124801 0.46188775
0.72467771 0.16352068 0.46711151
0.59952434 0.51125543 0.51971314
0.97456433 0.33353529 0.26336600
0.84963595 0.33715883 0.72285229
0.76614909 0.33708906 0.72297693
0.89104413 0.33351530 0.26341579
0.76608388 0.37438135 0.27040075
0.89113462 0.29615377 0.71728725
0.97462190 0.37807263 0.71520176
0.84959428 0.29254186 0.26973657
0.97464095 0.29619823 0.71724607
0.84960012 0.37441046 0.27031250
0.76610170 0.29253066 0.26978344
0.89105205 0.37803042 0.71513769
0.97453439 0.41317991 0.28941745
0.84968861 0.25724127 0.69873853
0.76609224 0.41633684 0.69491726
0.89108080 0.25384549 0.28914211
0.76613105 0.25719536 0.69880670
0.89106061 0.41313986 0.28961543
0.97461467 0.25385873 0.28914597
0.84958263 0.41646072 0.69492896
0.76616199 0.44756531 0.32061534
0.89115505 0.22271912 0.66804220
0.97453329 0.45079405 0.66373035
0.84964526 0.21971582 0.32066692
0.97465027 0.22275115 0.66802031
0.84964835 0.44763531 0.32045265
0.76610382 0.21969122 0.32067758
0.89096037 0.45073325 0.66343775
0.97456362 0.47629752 0.36058741
0.84968372 0.19462568 0.62687282
0.76592792 0.47846616 0.62187927
0.89113630 0.19222516 0.36257868
0.76615242 0.19460834 0.62689622
0.89100999 0.47635384 0.36075080
0.97463281 0.19224682 0.36258431
0.84957199 0.47874418 0.62217950
0.76635378 0.49842126 0.40836333
0.89114738 0.17472672 0.57765733
0.97457101 0.49891154 0.57341426
0.84967616 0.17312533 0.41242187
0.97469218 0.17473248 0.57765995
0.84954220 0.49782919 0.40878188
0.76612334 0.17309190 0.41242524
0.89105562 0.49931223 0.57337888
0.97451023 0.50879802 0.46290845
0.84967141 0.16410797 0.52332676
0.76598256 0.51288594 0.51955793
0.89115593 0.16358239 0.46710236
0.76617288 0.16408098 0.52334197
0.89126171 0.50946615 0.46291643
0.97468484 0.16360656 0.46710640
0.84988015 0.51092547 0.51921307
0.44553167 0.62214145 0.42589197
0.36393307 0.64197701 0.52644868
0.36739946 0.69701784 0.43991473
0.29686624 0.71502589 0.53633843
0.37996553 0.68480818 0.62831551
0.29289691 0.77448158 0.45234481
0.51638773 0.65780750 0.33230495
0.59817351 0.62281144 0.42380092
0.52415122 0.63877562 0.52264470
0.44381862 0.72969272 0.34694390
0.52194949 0.69558547 0.43422703
0.44638172 0.71440591 0.53376539
0.53030487 0.68442987 0.62077970
0.36838202 0.80349397 0.35701729
0.44200833 0.77321628 0.44678066
0.37254600 0.79116412 0.54505652
0.45478723 0.75750773 0.63325213
0.36777053 0.84600911 0.45891440
0.68896877 0.64255431 0.51814633
0.59389029 0.72992793 0.34341448
0.67738853 0.69741473 0.43169840
0.60742295 0.71438348 0.52989512
0.68107960 0.68580240 0.62147728
0.51881570 0.80335148 0.35500014
0.60283751 0.77333069 0.44287413
0.52667120 0.79264053 0.54186286
0.60584755 0.75782422 0.62964210
0.52279058 0.84793292 0.45574876
0.45368471 0.86557565 0.55335521
0.53109012 0.83134277 0.64290699
0.75623004 0.71541110 0.52421091
0.66947177 0.80359158 0.34961750
0.75249089 0.77526722 0.44033716
0.68114660 0.79106667 0.53711103
0.67799691 0.84637569 0.45183201
0.60049343 0.86585671 0.54944450
position of ions in cartesian coordinates (Angst):
3.81710231 10.00544430 5.79220444
1.69318249 10.11732060 15.90261068
0.27346098 10.11731850 15.90188270
2.39694084 10.00607640 5.79233996
0.27182031 11.23366410 5.94170632
2.39819493 8.88609930 15.78002536
3.81803153 11.34128400 15.73570152
1.69242820 8.77709490 5.93354542
3.81780985 8.88469980 15.78121204
1.69200966 11.23375830 5.94019360
0.27294333 8.77685700 5.93388972
2.39745560 11.34257280 15.73604978
3.81553559 12.39445080 6.36629268
1.69391961 7.71941670 15.37051714
0.27255692 12.49940970 15.29545424
2.39809259 7.61628900 6.36112136
0.27367433 7.71948030 15.37067158
2.39621086 12.39583830 6.36405726
3.81823774 7.61583510 6.36080632
1.69320969 12.49937880 15.29624184
0.27161172 13.43252610 7.04133870
2.39911837 6.68288700 14.69642196
3.81885229 13.52219250 14.59836070
1.69372054 6.59249850 7.05461834
3.81851773 6.68219040 14.69673106
1.69202258 13.43266890 7.03985062
0.27377361 6.59202390 7.05466212
2.39823369 13.52384760 14.60297960
3.81662087 14.29046310 7.93249644
1.69434376 5.84005740 13.79057306
0.27209707 14.36297760 13.69462006
2.39914166 5.76776430 7.97693600
0.27449934 5.84005140 13.79081968
2.39635247 14.28873300 7.93083610
3.81844922 5.76787830 7.97716370
1.69317399 14.36271570 13.69513684
0.27396945 14.91614130 8.99682322
2.39925420 5.24197620 12.70860338
3.81694778 14.97913260 12.61584588
1.69445341 5.19532380 9.07361576
3.81943488 5.24190660 12.70884538
1.69119842 14.91522840 8.99632426
0.27428293 5.19534180 9.07359684
2.39760707 14.96659680 12.61555460
3.81402242 15.28153320 10.18336880
1.69421762 4.92373800 11.51332688
0.27473666 15.27863280 11.41979608
2.39942369 4.90806090 10.27656938
0.27485175 4.92386220 11.51337176
2.39889652 15.26185830 10.18373422
3.81932336 4.90793460 10.27664198
1.69087253 15.27773100 11.41973162
8.06832189 10.00417980 5.79430632
5.94217711 10.11284340 15.90849348
4.52279390 10.11526380 15.90482278
6.64751102 10.00400370 5.79226934
4.52144172 11.23230960 5.94138182
6.64804788 8.88168810 15.78634816
8.06792137 11.33531430 15.74532124
5.94249909 8.77546590 5.93190620
8.06816498 8.87997390 15.78831760
5.94200728 11.23087830 5.94137126
4.52280274 8.77617150 5.93208836
6.64702006 11.33761680 15.74116258
8.06626251 12.39142920 6.36884996
5.94353354 7.71633300 15.37415616
4.52306522 12.49493370 15.29232628
6.64815379 7.61475870 6.36066640
4.52303870 7.71794850 15.37261902
6.64665252 12.39090480 6.36847530
8.06855020 7.61419950 6.36130308
5.94249297 12.49137090 15.29393690
4.51928204 13.42859250 7.04456874
6.64907179 6.68049300 14.69846862
8.06681059 13.50385680 14.59652150
5.94365492 6.59186610 7.05484846
8.06860052 6.67973700 14.69861118
5.93897227 13.42358910 7.04721754
4.52345197 6.59222790 7.05472812
6.64795557 13.51221540 14.59580144
8.05974114 14.29016460 7.91463288
5.94404439 5.83911720 13.79151466
4.52216711 14.36279370 13.69090492
6.64907604 5.76702270 7.97742594
4.52406873 5.83962090 13.79137078
6.64081795 14.28519510 7.92939928
8.06831713 5.76607710 7.97721078
5.94343919 14.35582890 13.68858920
4.52090741 14.93277870 8.99033036
6.64918501 5.24142000 12.70911796
8.06412102 14.94601260 12.61910276
5.94427219 5.19468450 9.07402540
8.06950220 5.24106120 12.70897474
5.93569637 14.94183930 8.98061714
4.52392610 5.19512190 9.07389428
6.64984937 14.97577500 12.62228088
8.06892488 15.29259630 10.16786650
5.94400733 4.92310710 11.51378580
4.51691326 15.32703030 11.42378182
6.64937847 4.90674330 10.27683646
4.52453011 4.92346650 11.51381990
6.64492039 15.33114780 10.16381410
8.06939935 4.90603530 10.27661624
5.94349410 15.38180430 11.43204788
12.31865203 10.00483860 5.79826258
10.19317875 10.10993250 15.91373410
8.77351487 10.11014070 15.91472168
10.89801745 10.00454880 5.79840228
8.77279152 11.22998670 5.94529012
10.89906958 8.88005790 15.78728844
12.31941805 11.33677140 15.73678458
10.19283654 8.77499670 5.93538968
12.31922680 8.88120870 15.78484028
10.19367464 11.23045920 5.94868032
8.77379265 8.77479270 5.93400874
10.89843446 11.33513880 15.74217480
12.31898727 12.39226050 6.37654094
10.19404643 7.71423120 15.37577250
8.77276432 12.48632250 15.29780912
10.89838380 7.61419680 6.36218902
8.77343242 7.71456930 15.37613242
10.89955102 12.39210240 6.37459856
12.31870014 7.61459010 6.36234038
10.19339465 12.48579270 15.29556556
8.76911017 13.42921560 7.04206426
10.89950274 6.67939590 14.69867278
12.31773080 13.50942210 14.58935456
10.19352776 6.59004900 7.05469380
12.31913551 6.67965840 14.69827392
10.19681131 13.43184720 7.04435820
8.77346030 6.59042670 7.05481898
10.89922615 13.50249270 14.59135546
12.32213584 14.29594140 7.93221154
10.19432948 5.83784820 13.79175798
8.77089432 14.32779780 13.67648106
10.89910171 5.76493140 7.97674658
8.77415424 5.83825800 13.79181760
10.90336820 14.30178240 7.91239482
12.31852674 5.76527700 7.97673118
10.19538144 14.32717830 13.67303234
8.76148244 14.97422490 8.94968822
10.89931761 5.24028570 12.70915734
12.31515581 14.97595830 12.61698944
10.19429004 5.19225720 9.07353106
12.31986515 5.24053860 12.70898728
10.19695819 14.99435940 8.94151940
8.77388751 5.19281910 9.07356384
10.90082415 14.94845490 12.61370396
12.32106603 15.35997060 10.16216960
10.19412004 4.92168570 11.51375566
8.77209299 15.33301740 11.43436822
10.89934583 4.90516980 10.27660876
8.77458026 4.92214440 11.51378360
10.88990930 15.33744030 10.16153050
12.31952107 4.90562040 10.27645322
10.19191378 15.33766290 11.43368908
16.56759361 10.00605870 5.79405200
14.44381115 10.11476490 15.90275038
13.02453453 10.11267180 15.90549246
15.14775021 10.00545900 5.79514738
13.02342596 11.23144050 5.94881650
15.14928854 8.88461310 15.78031950
16.56857230 11.34217890 15.73443872
14.44310276 8.77625580 5.93420454
16.56889615 8.88594690 15.77941354
14.44320204 11.23231380 5.94687500
13.02372890 8.77591980 5.93523568
15.14788485 11.34091260 15.73302918
16.56708463 12.39539730 6.36718390
14.44470637 7.71723810 15.37224766
13.02356808 12.49010520 15.28817972
15.14837360 7.61536470 6.36112642
13.02422785 7.71586080 15.37374740
15.14803037 12.39419580 6.37153946
16.56844939 7.61576190 6.36121134
14.44290471 12.49382160 15.28843712
13.02475383 13.42695930 7.05353748
15.14963585 6.68157360 14.69692840
16.56706593 13.52382150 14.60206770
14.44396942 6.59147460 7.05467224
16.56905459 6.68253450 14.69644682
14.44402195 13.42905930 7.04995830
13.02376494 6.59073660 7.05490676
15.14632629 13.52199750 14.59563050
16.56758154 14.28892560 7.93292302
14.44462324 5.83877040 13.79120204
13.02077464 14.35398480 13.68134394
15.14931710 5.76675480 7.97673096
13.02459114 5.83825020 13.79171684
15.14716983 14.29061520 7.93651760
16.56875777 5.76740460 7.97685482
14.44272383 14.36232540 13.68794900
13.02801426 14.95263780 8.98399326
15.14950546 5.24180160 12.70846126
16.56770717 14.96734620 12.61511372
14.44449472 5.19375990 9.07328114
16.56976706 5.24197440 12.70851890
14.44221740 14.93487570 8.99320136
13.02409678 5.19275700 9.07335528
15.14794554 14.97936690 12.61433536
16.56667391 15.26394060 10.18398590
14.44441397 4.92323910 11.51318872
13.02170352 15.38657820 11.43027446
15.14965081 4.90747170 10.27625192
13.02493896 4.92242940 11.51352334
15.15144907 15.28398450 10.18416146
16.56964228 4.90819680 10.27634080
14.44796255 15.32776410 11.42268754
7.57403839 18.66424350 9.36962334
6.18686219 19.25931030 11.58187096
6.24579082 20.91053520 9.67812406
5.04672608 21.45077670 11.79944546
6.45941401 20.54424540 13.82294122
4.97924747 23.23444740 9.95158582
8.77859141 19.73422500 7.31070890
10.16894967 18.68434320 9.32362024
8.91057074 19.16326860 11.49818340
7.54491654 21.89078160 7.63276580
8.87314133 20.86756410 9.55299466
7.58848924 21.43217730 11.74283858
9.01518279 20.53289610 13.65715340
6.26249434 24.10481910 7.85438038
7.51414161 23.19648840 9.82917452
6.33328200 23.73492360 11.99124344
7.73138291 22.72523190 13.93154686
6.25209901 25.38027330 10.09611680
11.71246909 19.27662930 11.39921926
10.09613493 21.89783790 7.55511856
11.51560501 20.92244190 9.49736480
10.32619015 21.43150440 11.65769264
11.57835320 20.57407200 13.67250016
8.81986690 24.10054440 7.81000308
10.24823767 23.19992070 9.74323086
8.95341040 23.77921590 11.92098292
10.29940835 22.73472660 13.85212620
8.88743986 25.43798760 10.02647272
7.71264007 25.96726950 12.17381462
9.02853204 24.94028310 14.14395378
12.85591068 21.46233300 11.53264002
11.38102009 24.10774740 7.69158500
12.79234513 23.25801660 9.68741752
11.57949220 23.73200010 11.81644266
11.52594747 25.39127070 9.94030422
10.20838831 25.97570130 12.08777900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 1334741. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32890. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3794. kBytes
wavefun : 880587. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1336.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1708
Maximum index for augmentation-charges 1829 (set IRDMAX)