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 2024.04.22 23:27:45
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 0.226 0.328 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.333 0.720- 3 1.42 6 1.42 12 1.42
3 0.018 0.333 0.721- 2 1.42 163 1.42 165 1.42
4 0.142 0.328 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.369 0.268- 10 1.42 157 1.42 169 1.43
6 0.143 0.292 0.715- 9 1.42 14 1.42 2 1.42
7 0.226 0.374 0.712- 12 1.42 67 1.42 55 1.43
8 0.101 0.287 0.269- 11 1.42 4 1.42 16 1.43
9 0.226 0.292 0.715- 6 1.42 69 1.42 55 1.42
10 0.101 0.369 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.287 0.269- 8 1.42 157 1.42 175 1.42
12 0.143 0.374 0.712- 20 1.42 7 1.42 2 1.42
13 0.226 0.407 0.287- 73 1.42 18 1.42 57 1.43
14 0.101 0.253 0.697- 17 1.42 6 1.42 22 1.42
15 0.018 0.413 0.693- 20 1.42 179 1.42 163 1.42
16 0.142 0.248 0.289- 19 1.42 24 1.42 8 1.43
17 0.018 0.253 0.697- 14 1.42 165 1.42 181 1.42
18 0.142 0.407 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.248 0.289- 16 1.42 79 1.42 63 1.42
20 0.101 0.413 0.693- 15 1.42 12 1.42 28 1.43
21 0.017 0.442 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.218 0.667- 25 1.42 30 1.42 14 1.42
23 0.226 0.448 0.662- 28 1.42 83 1.43 67 1.43
24 0.101 0.214 0.320- 27 1.42 16 1.42 32 1.42
25 0.226 0.218 0.667- 22 1.42 85 1.42 69 1.42
26 0.101 0.442 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.214 0.320- 24 1.42 191 1.42 175 1.42
28 0.143 0.447 0.661- 23 1.42 36 1.42 20 1.43
29 0.225 0.471 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.190 0.626- 33 1.42 38 1.42 22 1.42
31 0.017 0.474 0.620- 36 1.42 195 1.42 179 1.42
32 0.143 0.187 0.362- 35 1.42 24 1.42 40 1.42
33 0.018 0.190 0.626- 30 1.42 197 1.42 181 1.42
34 0.142 0.471 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.187 0.362- 32 1.42 79 1.42 95 1.43
36 0.101 0.475 0.620- 31 1.42 28 1.42 44 1.43
37 0.017 0.492 0.406- 42 1.41 185 1.42 201 1.42
38 0.143 0.170 0.577- 41 1.42 30 1.42 46 1.43
39 0.226 0.497 0.572- 44 1.42 83 1.42 99 1.46
40 0.101 0.167 0.412- 43 1.42 48 1.42 32 1.42
41 0.226 0.169 0.577- 38 1.42 85 1.42 101 1.42
42 0.100 0.492 0.406- 37 1.41 34 1.42 50 1.43
43 0.018 0.167 0.412- 40 1.42 207 1.42 191 1.43
44 0.142 0.495 0.571- 39 1.42 36 1.43 52 1.43
45 0.225 0.506 0.459- 50 1.43 89 1.44 99 1.47
46 0.101 0.159 0.523- 49 1.42 48 1.42 38 1.43
47 0.017 0.504 0.516- 52 1.41 195 1.43 201 1.43
48 0.143 0.158 0.467- 51 1.42 46 1.42 40 1.42
49 0.018 0.159 0.523- 46 1.42 207 1.42 197 1.42
50 0.141 0.505 0.459- 45 1.43 42 1.43 52 1.43
51 0.226 0.158 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.505 0.516- 47 1.41 44 1.43 50 1.43
53 0.476 0.328 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.333 0.720- 55 1.42 64 1.42 58 1.42
55 0.268 0.333 0.720- 54 1.42 9 1.42 7 1.43
56 0.392 0.328 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.369 0.268- 62 1.42 1 1.42 13 1.43
58 0.393 0.292 0.715- 61 1.42 66 1.42 54 1.42
59 0.476 0.374 0.714- 119 1.42 64 1.42 107 1.43
60 0.351 0.287 0.269- 63 1.42 56 1.42 68 1.43
61 0.476 0.292 0.716- 58 1.42 107 1.42 121 1.42
62 0.351 0.369 0.268- 57 1.42 56 1.42 70 1.43
63 0.268 0.287 0.269- 60 1.42 1 1.42 19 1.42
64 0.393 0.374 0.713- 59 1.42 54 1.42 72 1.43
65 0.476 0.408 0.287- 70 1.42 125 1.42 109 1.43
66 0.351 0.253 0.697- 69 1.42 58 1.42 74 1.42
67 0.268 0.413 0.693- 7 1.42 72 1.42 23 1.43
68 0.393 0.248 0.289- 71 1.42 76 1.42 60 1.43
69 0.268 0.253 0.697- 66 1.42 9 1.42 25 1.42
70 0.392 0.408 0.287- 65 1.42 78 1.42 62 1.43
71 0.476 0.248 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.413 0.694- 80 1.42 67 1.42 64 1.43
73 0.267 0.442 0.317- 13 1.42 78 1.42 29 1.42
74 0.393 0.218 0.667- 77 1.42 82 1.42 66 1.42
75 0.476 0.446 0.663- 80 1.41 119 1.42 135 1.43
76 0.351 0.214 0.320- 79 1.42 68 1.42 84 1.42
77 0.476 0.218 0.667- 74 1.42 137 1.42 121 1.43
78 0.351 0.443 0.316- 86 1.42 70 1.42 73 1.42
79 0.268 0.214 0.320- 76 1.42 35 1.42 19 1.42
80 0.393 0.448 0.664- 75 1.41 72 1.42 88 1.46
81 0.475 0.473 0.354- 86 1.41 125 1.42 141 1.44
82 0.351 0.190 0.626- 85 1.42 90 1.42 74 1.42
83 0.267 0.477 0.622- 39 1.42 23 1.43 88 1.45
84 0.393 0.186 0.362- 87 1.42 76 1.42 92 1.42
85 0.268 0.190 0.626- 82 1.42 25 1.42 41 1.42
86 0.392 0.472 0.355- 81 1.41 78 1.42 94 1.44
87 0.476 0.186 0.362- 84 1.42 131 1.42 147 1.43
88 0.352 0.479 0.625- 96 1.45 83 1.45 80 1.46
89 0.266 0.493 0.405- 29 1.42 94 1.43 45 1.44
90 0.393 0.170 0.577- 93 1.42 82 1.42 98 1.43
91 0.477 0.494 0.571- 135 1.44 96 1.44 151 1.45
92 0.351 0.167 0.412- 95 1.42 100 1.42 84 1.42
93 0.476 0.170 0.577- 90 1.42 137 1.42 153 1.42
94 0.350 0.494 0.403- 89 1.43 102 1.44 86 1.44
95 0.268 0.167 0.412- 92 1.42 51 1.42 35 1.43
96 0.392 0.495 0.571- 104 1.42 91 1.44 88 1.45
97 0.476 0.504 0.458- 141 1.44 102 1.44 151 1.45
98 0.351 0.158 0.523- 101 1.42 100 1.42 90 1.43
99 0.267 0.511 0.518- 104 1.44 39 1.46 45 1.47
100 0.393 0.158 0.467- 103 1.42 98 1.42 92 1.42
101 0.268 0.158 0.523- 98 1.42 51 1.42 41 1.42
102 0.391 0.504 0.458- 94 1.44 97 1.44 104 1.44
103 0.476 0.158 0.467- 100 1.42 147 1.42 153 1.42
104 0.352 0.505 0.516- 96 1.42 102 1.44 99 1.44
105 0.726 0.328 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.333 0.722- 107 1.42 110 1.42 116 1.43
107 0.518 0.333 0.722- 106 1.42 61 1.42 59 1.43
108 0.642 0.328 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.369 0.269- 114 1.42 53 1.42 65 1.43
110 0.643 0.292 0.716- 113 1.42 106 1.42 118 1.42
111 0.726 0.374 0.714- 116 1.42 159 1.42 171 1.42
112 0.601 0.287 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.292 0.716- 110 1.42 173 1.42 159 1.42
114 0.601 0.369 0.269- 109 1.42 108 1.42 122 1.43
115 0.517 0.287 0.270- 112 1.42 53 1.42 71 1.42
116 0.643 0.374 0.714- 124 1.42 111 1.42 106 1.43
117 0.726 0.408 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.253 0.697- 121 1.42 110 1.42 126 1.42
119 0.518 0.412 0.694- 75 1.42 59 1.42 124 1.42
120 0.642 0.248 0.289- 123 1.42 128 1.42 112 1.42
121 0.518 0.253 0.697- 118 1.42 61 1.42 77 1.43
122 0.642 0.408 0.287- 117 1.42 130 1.42 114 1.43
123 0.726 0.248 0.289- 120 1.42 183 1.42 167 1.42
124 0.602 0.412 0.694- 116 1.42 119 1.42 132 1.42
125 0.517 0.443 0.316- 81 1.42 65 1.42 130 1.43
126 0.643 0.218 0.667- 129 1.42 134 1.42 118 1.42
127 0.727 0.446 0.662- 132 1.42 171 1.42 187 1.43
128 0.601 0.214 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.218 0.667- 126 1.42 189 1.42 173 1.43
130 0.601 0.443 0.317- 138 1.42 122 1.42 125 1.43
131 0.518 0.214 0.321- 128 1.42 87 1.42 71 1.42
132 0.643 0.446 0.662- 127 1.42 140 1.42 124 1.42
133 0.726 0.472 0.356- 138 1.41 177 1.42 193 1.43
134 0.601 0.190 0.626- 137 1.42 142 1.42 126 1.42
135 0.518 0.474 0.621- 140 1.43 75 1.43 91 1.44
136 0.643 0.186 0.362- 139 1.42 128 1.42 144 1.42
137 0.518 0.190 0.626- 134 1.42 77 1.42 93 1.42
138 0.643 0.473 0.355- 133 1.41 130 1.42 146 1.44
139 0.726 0.186 0.362- 136 1.42 183 1.42 199 1.42
140 0.602 0.474 0.620- 132 1.42 148 1.43 135 1.43
141 0.517 0.496 0.402- 97 1.44 81 1.44 146 1.45
142 0.643 0.170 0.577- 145 1.42 134 1.42 150 1.43
143 0.726 0.494 0.570- 148 1.41 187 1.42 203 1.43
144 0.601 0.167 0.412- 147 1.42 152 1.42 136 1.42
145 0.726 0.170 0.577- 142 1.42 189 1.42 205 1.42
146 0.602 0.497 0.402- 138 1.44 141 1.45 154 1.45
147 0.518 0.167 0.412- 144 1.42 103 1.42 87 1.43
148 0.643 0.494 0.571- 143 1.41 140 1.43 156 1.44
149 0.727 0.505 0.459- 193 1.42 203 1.43 154 1.43
150 0.601 0.159 0.523- 153 1.42 152 1.42 142 1.43
151 0.518 0.504 0.516- 156 1.43 91 1.45 97 1.45
152 0.643 0.158 0.467- 155 1.42 150 1.42 144 1.42
153 0.518 0.159 0.523- 150 1.42 103 1.42 93 1.42
154 0.643 0.507 0.459- 149 1.43 156 1.45 146 1.45
155 0.726 0.158 0.467- 152 1.42 199 1.42 205 1.42
156 0.602 0.506 0.516- 151 1.43 148 1.44 154 1.45
157 0.976 0.328 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.333 0.721- 159 1.42 162 1.42 168 1.43
159 0.768 0.333 0.721- 158 1.42 111 1.42 113 1.42
160 0.892 0.328 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.369 0.269- 166 1.42 105 1.42 117 1.43
162 0.893 0.292 0.716- 165 1.42 158 1.42 170 1.42
163 0.976 0.374 0.713- 168 1.42 3 1.42 15 1.42
164 0.851 0.287 0.269- 167 1.42 160 1.42 172 1.43
165 0.976 0.292 0.715- 162 1.42 17 1.42 3 1.42
166 0.851 0.369 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.287 0.270- 164 1.42 105 1.42 123 1.42
168 0.893 0.374 0.714- 163 1.42 176 1.42 158 1.43
169 0.976 0.408 0.287- 174 1.42 21 1.42 5 1.43
170 0.851 0.253 0.697- 173 1.42 162 1.42 178 1.42
171 0.768 0.412 0.694- 176 1.42 127 1.42 111 1.42
172 0.892 0.248 0.289- 175 1.42 180 1.42 164 1.43
173 0.768 0.253 0.697- 170 1.42 113 1.42 129 1.43
174 0.892 0.408 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.248 0.289- 172 1.42 11 1.42 27 1.42
176 0.851 0.412 0.694- 171 1.42 168 1.42 184 1.42
177 0.767 0.443 0.317- 182 1.42 117 1.42 133 1.42
178 0.893 0.218 0.667- 181 1.42 170 1.42 186 1.42
179 0.976 0.447 0.662- 184 1.42 15 1.42 31 1.42
180 0.851 0.214 0.320- 183 1.42 172 1.42 188 1.42
181 0.976 0.218 0.667- 178 1.42 33 1.42 17 1.42
182 0.851 0.443 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.214 0.321- 180 1.42 139 1.42 123 1.42
184 0.893 0.446 0.662- 179 1.42 192 1.42 176 1.42
185 0.976 0.471 0.357- 190 1.42 21 1.42 37 1.42
186 0.851 0.190 0.626- 189 1.42 194 1.42 178 1.42
187 0.768 0.474 0.620- 192 1.42 143 1.42 127 1.43
188 0.893 0.187 0.362- 191 1.42 180 1.42 196 1.42
189 0.768 0.190 0.626- 186 1.42 129 1.42 145 1.42
190 0.892 0.471 0.357- 185 1.42 182 1.42 198 1.42
191 0.976 0.187 0.362- 188 1.42 27 1.42 43 1.43
192 0.851 0.474 0.620- 187 1.42 184 1.42 200 1.42
193 0.768 0.493 0.405- 198 1.42 149 1.42 133 1.43
194 0.893 0.170 0.577- 197 1.42 186 1.42 202 1.43
195 0.976 0.494 0.571- 200 1.42 31 1.42 47 1.43
196 0.851 0.167 0.412- 199 1.42 204 1.42 188 1.42
197 0.976 0.170 0.577- 194 1.42 33 1.42 49 1.42
198 0.851 0.492 0.405- 193 1.42 190 1.42 206 1.43
199 0.768 0.167 0.412- 196 1.42 155 1.42 139 1.42
200 0.892 0.494 0.570- 195 1.42 192 1.42 208 1.43
201 0.976 0.503 0.460- 206 1.41 37 1.42 47 1.43
202 0.851 0.159 0.523- 205 1.42 204 1.42 194 1.43
203 0.768 0.504 0.516- 208 1.41 149 1.43 143 1.43
204 0.893 0.158 0.467- 207 1.42 202 1.42 196 1.42
205 0.768 0.159 0.523- 202 1.42 155 1.42 145 1.42
206 0.893 0.503 0.460- 201 1.41 208 1.43 198 1.43
207 0.976 0.158 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.504 0.516- 203 1.41 206 1.43 200 1.43
209 0.472 0.675 0.417- 216 1.76 210 2.29 211 2.46 214 2.91
210 0.601 0.695 0.417- 209 2.29 211 2.55
211 0.518 0.710 0.512- 213 2.06 214 2.37 209 2.46 210 2.55
212 0.410 0.679 0.633- 214 2.22 213 2.24
213 0.520 0.664 0.580- 211 2.06 212 2.24 214 2.49
214 0.391 0.682 0.533- 217 2.11 212 2.22 211 2.37 213 2.49 209 2.91
215 0.254 0.685 0.411- 217 2.18 216 2.34
216 0.387 0.704 0.395- 209 1.76 215 2.34 217 2.49
217 0.307 0.721 0.487- 214 2.11 215 2.18 216 2.49
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)
0.225976370 0.327602050 0.261964460
0.101381860 0.333321210 0.720236800
0.017929300 0.333210220 0.720652720
0.142354050 0.327570240 0.261875870
0.017231790 0.368604910 0.267933420
0.142793190 0.292307890 0.714701870
0.226312500 0.374445830 0.712244510
0.100913250 0.286714400 0.268857970
0.226314130 0.292399240 0.714522340
0.100763920 0.368542870 0.267954660
0.017339420 0.286748370 0.268929780
0.142744340 0.374233130 0.712473420
0.225714910 0.407373700 0.286945280
0.101344210 0.253288060 0.696732630
0.017727840 0.412562140 0.693043360
0.142487420 0.248087000 0.288665010
0.017821030 0.253215710 0.696922580
0.142157130 0.407316760 0.286919660
0.226006900 0.248091470 0.288706770
0.101226840 0.412700890 0.692767980
0.017124870 0.442150530 0.316989870
0.142780790 0.218461710 0.666547890
0.226027760 0.447870260 0.662117050
0.101040210 0.214036070 0.320340330
0.226228810 0.218470630 0.666508870
0.100583590 0.441919360 0.317334000
0.017459740 0.214051340 0.320360680
0.142565120 0.447111160 0.661456620
0.225169440 0.470551330 0.357585860
0.101263160 0.189957950 0.625960460
0.017436290 0.474432150 0.619894750
0.142554890 0.186523190 0.362229890
0.017710240 0.189970720 0.626008580
0.141775570 0.470509250 0.357758920
0.226059490 0.186500370 0.362228090
0.100882410 0.474751420 0.619868870
0.017141180 0.491970360 0.405677150
0.142702790 0.169513520 0.577160710
0.225776570 0.496561830 0.572230800
0.101085790 0.167324820 0.412036230
0.226201760 0.169494640 0.577155860
0.100322960 0.492093020 0.405692770
0.017594130 0.167337490 0.412058240
0.142459930 0.495073900 0.570908240
0.225472350 0.506052010 0.459290530
0.101157100 0.158515930 0.522928560
0.017359580 0.504368780 0.516105850
0.142602420 0.157765820 0.466723670
0.017675820 0.158552690 0.522956130
0.141437980 0.505454190 0.459448880
0.226149920 0.157736990 0.466721850
0.100388430 0.505208010 0.516289390
0.476050480 0.327859030 0.262778680
0.351116190 0.333289310 0.720284500
0.267730050 0.333435520 0.719841330
0.392476750 0.327717080 0.262431510
0.267434660 0.368562430 0.268073500
0.392596630 0.292201710 0.715159140
0.476091760 0.373790120 0.714029540
0.351050040 0.286808670 0.269223060
0.476171520 0.291968170 0.715687730
0.350943430 0.368661620 0.268181470
0.267520350 0.286730640 0.269020890
0.392593880 0.374211740 0.713241490
0.475899960 0.407993630 0.286667660
0.351187560 0.253260500 0.696759120
0.267523900 0.413192110 0.693041270
0.392554300 0.248163490 0.288972660
0.267725610 0.253343890 0.696572750
0.392344760 0.407722490 0.286558540
0.476022120 0.248229390 0.289115450
0.351302700 0.413057410 0.693596950
0.266930260 0.442039100 0.317182130
0.392714360 0.218403450 0.666668710
0.476034110 0.446187470 0.663261430
0.351084500 0.214030670 0.320442340
0.476186260 0.218338850 0.666795670
0.350639830 0.442503330 0.316393650
0.267513710 0.214016390 0.320384210
0.393055030 0.447739840 0.663902960
0.475228270 0.472856010 0.354388180
0.351243460 0.189947180 0.625972210
0.266969490 0.477212680 0.621899720
0.392576590 0.186470110 0.362287000
0.267692460 0.189948170 0.625949330
0.392104650 0.472217410 0.354905360
0.476063550 0.186464990 0.362311760
0.351933810 0.479467710 0.625091590
0.266148990 0.492634180 0.405017010
0.392717970 0.169515740 0.577183110
0.476895800 0.493541100 0.571198520
0.351088050 0.167245350 0.412054240
0.476209640 0.169538300 0.577208520
0.350185310 0.494434290 0.403104290
0.267594160 0.167271310 0.412038220
0.392320690 0.494650510 0.571011080
0.476087940 0.504127130 0.458223040
0.351173980 0.158476190 0.522951760
0.267272580 0.510793060 0.517503990
0.392621040 0.157715400 0.466754640
0.267684610 0.158472580 0.522934770
0.391455670 0.504469740 0.458492560
0.476164500 0.157718980 0.466781330
0.351593760 0.505020240 0.516208210
0.725853500 0.327871150 0.262922020
0.601187170 0.332924030 0.721644820
0.517666680 0.332913000 0.721604050
0.642317100 0.327950230 0.263158880
0.517434220 0.368872880 0.268760730
0.642706290 0.291947480 0.715923370
0.726437200 0.373860150 0.713925940
0.600939910 0.287014940 0.269848440
0.726332410 0.291976310 0.715847700
0.600891340 0.368944300 0.269109390
0.517494510 0.286966680 0.269748260
0.642845960 0.373818720 0.713955880
0.725833560 0.407886610 0.287203300
0.601207430 0.253009080 0.697410140
0.517743160 0.412058610 0.693933430
0.642460050 0.248284730 0.289229540
0.517670570 0.253026700 0.697319520
0.642358930 0.408049000 0.287421110
0.725915400 0.248259160 0.289147380
0.601528930 0.412163200 0.693723730
0.517167980 0.443305030 0.315921630
0.642732980 0.218338940 0.666923430
0.726584470 0.446298580 0.661892010
0.601052490 0.214091320 0.320600470
0.726237550 0.218362730 0.666894030
0.601151650 0.443462140 0.316516690
0.517512610 0.214077420 0.320584690
0.643337840 0.446242380 0.662230900
0.726020420 0.472396510 0.356107330
0.601250290 0.189954900 0.626106350
0.518214910 0.473960410 0.621458880
0.642569220 0.186483800 0.362344050
0.517683500 0.189943120 0.626074390
0.642837530 0.473291780 0.355112840
0.726050720 0.186498530 0.362328600
0.602182320 0.473940650 0.620468400
0.516679760 0.495911050 0.402010760
0.642708470 0.169590160 0.577250470
0.726423520 0.493705020 0.570433050
0.601101700 0.167250310 0.412110230
0.726211890 0.169603110 0.577241760
0.601660600 0.497163880 0.402174250
0.517611550 0.167238870 0.412099680
0.643272720 0.493719530 0.570816560
0.726696840 0.505090780 0.459075910
0.601182170 0.158548230 0.523015260
0.517838450 0.504444270 0.515557970
0.642630780 0.157765590 0.466810590
0.517695420 0.158520980 0.522995060
0.642646310 0.507133590 0.458614420
0.726170510 0.157783370 0.466803370
0.601667860 0.505768900 0.516376000
0.975790830 0.327647140 0.261986890
0.851412330 0.333065510 0.721286740
0.767900860 0.333014900 0.721461980
0.892210290 0.327731390 0.262228970
0.767268370 0.368833790 0.268682150
0.892875550 0.292065760 0.715585860
0.976414700 0.374029660 0.713265640
0.850817760 0.286861630 0.269306290
0.976421290 0.292134310 0.715339350
0.850716650 0.368738030 0.268311030
0.767328160 0.286943920 0.269566590
0.892908200 0.373953370 0.713598060
0.975717150 0.407534210 0.286610530
0.851343340 0.253116680 0.697212870
0.767973550 0.412303690 0.693659300
0.892405120 0.248178800 0.288865500
0.767775880 0.253095980 0.697301810
0.892233150 0.407670300 0.286727020
0.975901320 0.248142720 0.288747290
0.851451980 0.412375330 0.693509020
0.767399230 0.442803970 0.316863760
0.892794020 0.218406170 0.666808670
0.976133490 0.446605790 0.661537920
0.851016000 0.214083630 0.320473720
0.976279960 0.218415800 0.666738430
0.850941680 0.442540970 0.316803800
0.767456660 0.214090530 0.320541610
0.892729990 0.446457840 0.661645990
0.975768010 0.470997030 0.357188130
0.851260980 0.189990050 0.626065850
0.767841810 0.473932210 0.619807290
0.892546830 0.186531530 0.362282410
0.767698830 0.189995110 0.626100370
0.892459010 0.471270620 0.356987760
0.976042990 0.186545730 0.362246260
0.851160950 0.474009060 0.619885970
0.767796380 0.493275990 0.404982980
0.892697510 0.169605110 0.577220350
0.975741440 0.493977450 0.570541770
0.851099980 0.167320920 0.412087190
0.976207310 0.169576700 0.577192390
0.851043060 0.492380340 0.405370070
0.767606170 0.167293150 0.412111910
0.892494240 0.493686380 0.570407440
0.975709770 0.503436780 0.459741120
0.851167870 0.158587960 0.522989890
0.767728140 0.504204840 0.515670030
0.892615290 0.157818680 0.466778810
0.767686750 0.158587730 0.523013840
0.892575300 0.503350940 0.459632370
0.976153740 0.157815660 0.466751560
0.850913770 0.503813860 0.515842630
0.471836610 0.674524940 0.417016060
0.601381450 0.695454860 0.417012530
0.518338320 0.709793480 0.511523190
0.410114990 0.679141500 0.632624830
0.519702310 0.663582900 0.580481090
0.390914470 0.681849800 0.533103980
0.254482650 0.685484380 0.410920130
0.386858960 0.703883550 0.395291640
0.306917370 0.721248970 0.487147750
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
----------------------------------------------------------------------------------------
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= 588
number of dos NEDOS = 301 number of ions NIONS = 217
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 9
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 = 958.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.43E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 51.71 348.92
Fermi-wavevector in a.u.,A,eV,Ry = 0.720885 1.362274 7.070601 0.519675
Thomas-Fermi vector in A = 1.810451
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 109
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)
0.22597637 0.32760205 0.26196446
0.10138186 0.33332121 0.72023680
0.01792930 0.33321022 0.72065272
0.14235405 0.32757024 0.26187587
0.01723179 0.36860491 0.26793342
0.14279319 0.29230789 0.71470187
0.22631250 0.37444583 0.71224451
0.10091325 0.28671440 0.26885797
0.22631413 0.29239924 0.71452234
0.10076392 0.36854287 0.26795466
0.01733942 0.28674837 0.26892978
0.14274434 0.37423313 0.71247342
0.22571491 0.40737370 0.28694528
0.10134421 0.25328806 0.69673263
0.01772784 0.41256214 0.69304336
0.14248742 0.24808700 0.28866501
0.01782103 0.25321571 0.69692258
0.14215713 0.40731676 0.28691966
0.22600690 0.24809147 0.28870677
0.10122684 0.41270089 0.69276798
0.01712487 0.44215053 0.31698987
0.14278079 0.21846171 0.66654789
0.22602776 0.44787026 0.66211705
0.10104021 0.21403607 0.32034033
0.22622881 0.21847063 0.66650887
0.10058359 0.44191936 0.31733400
0.01745974 0.21405134 0.32036068
0.14256512 0.44711116 0.66145662
0.22516944 0.47055133 0.35758586
0.10126316 0.18995795 0.62596046
0.01743629 0.47443215 0.61989475
0.14255489 0.18652319 0.36222989
0.01771024 0.18997072 0.62600858
0.14177557 0.47050925 0.35775892
0.22605949 0.18650037 0.36222809
0.10088241 0.47475142 0.61986887
0.01714118 0.49197036 0.40567715
0.14270279 0.16951352 0.57716071
0.22577657 0.49656183 0.57223080
0.10108579 0.16732482 0.41203623
0.22620176 0.16949464 0.57715586
0.10032296 0.49209302 0.40569277
0.01759413 0.16733749 0.41205824
0.14245993 0.49507390 0.57090824
0.22547235 0.50605201 0.45929053
0.10115710 0.15851593 0.52292856
0.01735958 0.50436878 0.51610585
0.14260242 0.15776582 0.46672367
0.01767582 0.15855269 0.52295613
0.14143798 0.50545419 0.45944888
0.22614992 0.15773699 0.46672185
0.10038843 0.50520801 0.51628939
0.47605048 0.32785903 0.26277868
0.35111619 0.33328931 0.72028450
0.26773005 0.33343552 0.71984133
0.39247675 0.32771708 0.26243151
0.26743466 0.36856243 0.26807350
0.39259663 0.29220171 0.71515914
0.47609176 0.37379012 0.71402954
0.35105004 0.28680867 0.26922306
0.47617152 0.29196817 0.71568773
0.35094343 0.36866162 0.26818147
0.26752035 0.28673064 0.26902089
0.39259388 0.37421174 0.71324149
0.47589996 0.40799363 0.28666766
0.35118756 0.25326050 0.69675912
0.26752390 0.41319211 0.69304127
0.39255430 0.24816349 0.28897266
0.26772561 0.25334389 0.69657275
0.39234476 0.40772249 0.28655854
0.47602212 0.24822939 0.28911545
0.35130270 0.41305741 0.69359695
0.26693026 0.44203910 0.31718213
0.39271436 0.21840345 0.66666871
0.47603411 0.44618747 0.66326143
0.35108450 0.21403067 0.32044234
0.47618626 0.21833885 0.66679567
0.35063983 0.44250333 0.31639365
0.26751371 0.21401639 0.32038421
0.39305503 0.44773984 0.66390296
0.47522827 0.47285601 0.35438818
0.35124346 0.18994718 0.62597221
0.26696949 0.47721268 0.62189972
0.39257659 0.18647011 0.36228700
0.26769246 0.18994817 0.62594933
0.39210465 0.47221741 0.35490536
0.47606355 0.18646499 0.36231176
0.35193381 0.47946771 0.62509159
0.26614899 0.49263418 0.40501701
0.39271797 0.16951574 0.57718311
0.47689580 0.49354110 0.57119852
0.35108805 0.16724535 0.41205424
0.47620964 0.16953830 0.57720852
0.35018531 0.49443429 0.40310429
0.26759416 0.16727131 0.41203822
0.39232069 0.49465051 0.57101108
0.47608794 0.50412713 0.45822304
0.35117398 0.15847619 0.52295176
0.26727258 0.51079306 0.51750399
0.39262104 0.15771540 0.46675464
0.26768461 0.15847258 0.52293477
0.39145567 0.50446974 0.45849256
0.47616450 0.15771898 0.46678133
0.35159376 0.50502024 0.51620821
0.72585350 0.32787115 0.26292202
0.60118717 0.33292403 0.72164482
0.51766668 0.33291300 0.72160405
0.64231710 0.32795023 0.26315888
0.51743422 0.36887288 0.26876073
0.64270629 0.29194748 0.71592337
0.72643720 0.37386015 0.71392594
0.60093991 0.28701494 0.26984844
0.72633241 0.29197631 0.71584770
0.60089134 0.36894430 0.26910939
0.51749451 0.28696668 0.26974826
0.64284596 0.37381872 0.71395588
0.72583356 0.40788661 0.28720330
0.60120743 0.25300908 0.69741014
0.51774316 0.41205861 0.69393343
0.64246005 0.24828473 0.28922954
0.51767057 0.25302670 0.69731952
0.64235893 0.40804900 0.28742111
0.72591540 0.24825916 0.28914738
0.60152893 0.41216320 0.69372373
0.51716798 0.44330503 0.31592163
0.64273298 0.21833894 0.66692343
0.72658447 0.44629858 0.66189201
0.60105249 0.21409132 0.32060047
0.72623755 0.21836273 0.66689403
0.60115165 0.44346214 0.31651669
0.51751261 0.21407742 0.32058469
0.64333784 0.44624238 0.66223090
0.72602042 0.47239651 0.35610733
0.60125029 0.18995490 0.62610635
0.51821491 0.47396041 0.62145888
0.64256922 0.18648380 0.36234405
0.51768350 0.18994312 0.62607439
0.64283753 0.47329178 0.35511284
0.72605072 0.18649853 0.36232860
0.60218232 0.47394065 0.62046840
0.51667976 0.49591105 0.40201076
0.64270847 0.16959016 0.57725047
0.72642352 0.49370502 0.57043305
0.60110170 0.16725031 0.41211023
0.72621189 0.16960311 0.57724176
0.60166060 0.49716388 0.40217425
0.51761155 0.16723887 0.41209968
0.64327272 0.49371953 0.57081656
0.72669684 0.50509078 0.45907591
0.60118217 0.15854823 0.52301526
0.51783845 0.50444427 0.51555797
0.64263078 0.15776559 0.46681059
0.51769542 0.15852098 0.52299506
0.64264631 0.50713359 0.45861442
0.72617051 0.15778337 0.46680337
0.60166786 0.50576890 0.51637600
0.97579083 0.32764714 0.26198689
0.85141233 0.33306551 0.72128674
0.76790086 0.33301490 0.72146198
0.89221029 0.32773139 0.26222897
0.76726837 0.36883379 0.26868215
0.89287555 0.29206576 0.71558586
0.97641470 0.37402966 0.71326564
0.85081776 0.28686163 0.26930629
0.97642129 0.29213431 0.71533935
0.85071665 0.36873803 0.26831103
0.76732816 0.28694392 0.26956659
0.89290820 0.37395337 0.71359806
0.97571715 0.40753421 0.28661053
0.85134334 0.25311668 0.69721287
0.76797355 0.41230369 0.69365930
0.89240512 0.24817880 0.28886550
0.76777588 0.25309598 0.69730181
0.89223315 0.40767030 0.28672702
0.97590132 0.24814272 0.28874729
0.85145198 0.41237533 0.69350902
0.76739923 0.44280397 0.31686376
0.89279402 0.21840617 0.66680867
0.97613349 0.44660579 0.66153792
0.85101600 0.21408363 0.32047372
0.97627996 0.21841580 0.66673843
0.85094168 0.44254097 0.31680380
0.76745666 0.21409053 0.32054161
0.89272999 0.44645784 0.66164599
0.97576801 0.47099703 0.35718813
0.85126098 0.18999005 0.62606585
0.76784181 0.47393221 0.61980729
0.89254683 0.18653153 0.36228241
0.76769883 0.18999511 0.62610037
0.89245901 0.47127062 0.35698776
0.97604299 0.18654573 0.36224626
0.85116095 0.47400906 0.61988597
0.76779638 0.49327599 0.40498298
0.89269751 0.16960511 0.57722035
0.97574144 0.49397745 0.57054177
0.85109998 0.16732092 0.41208719
0.97620731 0.16957670 0.57719239
0.85104306 0.49238034 0.40537007
0.76760617 0.16729315 0.41211191
0.89249424 0.49368638 0.57040744
0.97570977 0.50343678 0.45974112
0.85116787 0.15858796 0.52298989
0.76772814 0.50420484 0.51567003
0.89261529 0.15781868 0.46677881
0.76768675 0.15858773 0.52301384
0.89257530 0.50335094 0.45963237
0.97615374 0.15781566 0.46675156
0.85091377 0.50381386 0.51584263
0.47183661 0.67452494 0.41701606
0.60138145 0.69545486 0.41701253
0.51833832 0.70979348 0.51152319
0.41011499 0.67914150 0.63262483
0.51970231 0.66358290 0.58048109
0.39091447 0.68184980 0.53310398
0.25448265 0.68548438 0.41092013
0.38685896 0.70388355 0.39529164
0.30691737 0.72124897 0.48714775
position of ions in cartesian coordinates (Angst):
3.84159829 9.82806150 5.76321812
1.72349162 9.99963630 15.84520960
0.30479810 9.99630660 15.85435984
2.42001885 9.82710720 5.76126914
0.29294043 11.05814730 5.89453524
2.42748423 8.76923670 15.72344114
3.84731250 11.23337490 15.66937922
1.71552525 8.60143200 5.91487534
3.84734021 8.77197720 15.71949148
1.71298664 11.05628610 5.89500252
0.29477014 8.60245110 5.91645516
2.42665378 11.22699390 15.67441524
3.83715347 12.22121100 6.31279616
1.72285157 7.59864180 15.32811786
0.30137328 12.37686420 15.24695392
2.42228614 7.44261000 6.35063022
0.30295751 7.59647130 15.33229676
2.41667121 12.21950280 6.31223252
3.84211730 7.44274410 6.35154894
1.72085628 12.38102670 15.24089556
0.29112279 13.26451590 6.97377714
2.42727343 6.55385130 14.66405358
3.84247192 13.43610780 14.56657510
1.71768357 6.42108210 7.04748726
3.84588977 6.55411890 14.66319514
1.70992103 13.25758080 6.98134800
0.29681558 6.42154020 7.04793496
2.42360704 13.41333480 14.55204564
3.82788048 14.11653990 7.86688892
1.72147372 5.69873850 13.77113012
0.29641693 14.23296450 13.63768450
2.42343313 5.59569570 7.96905758
0.30107408 5.69912160 13.77218876
2.41018469 14.11527750 7.87069624
3.84301133 5.59501110 7.96901798
1.71500097 14.24254260 13.63711514
0.29140006 14.75911080 8.92489730
2.42594743 5.08540560 12.69753562
3.83820169 14.89685490 12.58907760
1.71845843 5.01974460 9.06479706
3.84542992 5.08483920 12.69742892
1.70549032 14.76279060 8.92524094
0.29910021 5.02012470 9.06528128
2.42181881 14.85221700 12.55998128
3.83302995 15.18156030 10.10439166
1.71967070 4.75547790 11.50442832
0.29511286 15.13106340 11.35432870
2.42424114 4.73297460 10.26792074
0.30048894 4.75658070 11.50503486
2.40444566 15.16362570 10.10787536
3.84454864 4.73210970 10.26788070
1.70660331 15.15624030 11.35836658
8.09285816 9.83577090 5.78113096
5.96897523 9.99867930 15.84625900
4.55141085 10.00306560 15.83650926
6.67210475 9.83151240 5.77349322
4.54638922 11.05687290 5.89761700
6.67414271 8.76605130 15.73350108
8.09355992 11.21370360 15.70864988
5.96785068 8.60426010 5.92290732
8.09491584 8.75904510 15.74513006
5.96603831 11.05984860 5.89999234
4.54784595 8.60191920 5.91845958
6.67409596 11.22635220 15.69131278
8.09029932 12.23980890 6.30668852
5.97018852 7.59781500 15.32870064
4.54790630 12.39576330 15.24690794
6.67342310 7.44490470 6.35739852
4.55133537 7.60031670 15.32460050
6.66986092 12.23167470 6.30428788
8.09237604 7.44688170 6.36053990
5.97214590 12.39172230 15.25913290
4.53781442 13.26117300 6.97800686
6.67614412 6.55210350 14.66671162
8.09257987 13.38562410 14.59175146
5.96843650 6.42092010 7.04973148
8.09516642 6.55016550 14.66950474
5.96087711 13.27509990 6.96066030
4.54773307 6.42049170 7.04845262
6.68193551 13.43219520 14.60586512
8.07888059 14.18568030 7.79653996
5.97113882 5.69841540 13.77138862
4.53848133 14.31638040 13.68179384
6.67380203 5.59410330 7.97031400
4.55077182 5.69844510 13.77088526
6.66577905 14.16652230 7.80791792
8.09308035 5.59394970 7.97085872
5.98287477 14.38403130 13.75201498
4.52453283 14.77902540 8.91037422
6.67620549 5.08547220 12.69802842
8.10722860 14.80623300 12.56636744
5.96849685 5.01736050 9.06519328
8.09556388 5.08614900 12.69858744
5.95315027 14.83302870 8.86829438
4.54910072 5.01813930 9.06484084
6.66945173 14.83951530 12.56224376
8.09349498 15.12381390 10.08090688
5.96995766 4.75428570 11.50493872
4.54363386 15.32379180 11.38508778
6.67455768 4.73146200 10.26860208
4.55063837 4.75417740 11.50456494
6.65474639 15.13409220 10.08683632
8.09479650 4.73156940 10.26918926
5.97709392 15.15060720 11.35658062
12.33950950 9.83613450 5.78428444
10.22018189 9.98772090 15.87618604
8.80033356 9.98739000 15.87528910
10.91939070 9.83850690 5.78949536
8.79638174 11.06618640 5.91273606
10.92600693 8.75842440 15.75031414
12.34943240 11.21580450 15.70637068
10.21597847 8.61044820 5.93666568
12.34765097 8.75928930 15.74864940
10.21515278 11.06832900 5.92040658
8.79740667 8.60900040 5.93446172
10.92838132 11.21456160 15.70702936
12.33917052 12.23659830 6.31847260
10.22052631 7.59027240 15.34302308
8.80163372 12.36175830 15.26653546
10.92182085 7.44854190 6.36304988
8.80039969 7.59080100 15.34102944
10.92010181 12.24147000 6.32326442
12.34056180 7.44777480 6.36124236
10.22599181 12.36489600 15.26192206
8.79185566 13.29915090 6.95027586
10.92646066 6.55016820 14.67231546
12.35193599 13.38895740 14.56162422
10.21789233 6.42273960 7.05321034
12.34603835 6.55088190 14.67166866
10.21957805 13.30386420 6.96336718
8.79771437 6.42232260 7.05286318
10.93674328 13.38727140 14.56907980
12.34234714 14.17189530 7.83436126
10.22125493 5.69864700 13.77433970
8.80965347 14.21881230 13.67209536
10.92367674 5.59451400 7.97156910
8.80061950 5.69829360 13.77363658
10.92823801 14.19875340 7.81248248
12.34286224 5.59495590 7.97122920
10.23709944 14.21821950 13.65030480
8.78355592 14.87733150 8.84423672
10.92604399 5.08770480 12.69951034
12.34919984 14.81115060 12.54952710
10.21872890 5.01750930 9.06642506
12.34560213 5.08809330 12.69931872
10.22823020 14.91491640 8.84783350
8.79939635 5.01716610 9.06619296
10.93563624 14.81158590 12.55796432
12.35384628 15.15272340 10.09967002
10.22009689 4.75644690 11.50633572
8.80325365 15.13332810 11.34227534
10.92472326 4.73296770 10.26983298
8.80082214 4.75562940 11.50589132
10.92498727 15.21400770 10.08951724
12.34489867 4.73350110 10.26967414
10.22835362 15.17306700 11.36027200
16.58844411 9.82941420 5.76371158
14.47400961 9.99196530 15.86830828
13.05431462 9.99044700 15.87216356
15.16757493 9.83194170 5.76903734
13.04356229 11.06501370 5.91100730
15.17888435 8.76197280 15.74288892
16.59904990 11.22088980 15.69184408
14.46390192 8.60584890 5.92473838
16.59916193 8.76402930 15.73746570
14.46218305 11.06214090 5.90284266
13.04457872 8.60831760 5.93046498
15.17943940 11.21860110 15.69915732
16.58719155 12.22602630 6.30543166
14.47283678 7.59350040 15.33868314
13.05555035 12.36911070 15.26050460
15.17088704 7.44536400 6.35504100
13.05218996 7.59287940 15.34063982
15.16796355 12.23010900 6.30799444
16.59032244 7.44428160 6.35244038
14.47468366 12.37125990 15.25719844
13.04578691 13.28411910 6.97100272
15.17749834 6.55218510 14.66979074
16.59426933 13.39817370 14.55383424
14.46727200 6.42250890 7.05042184
16.59675932 6.55247400 14.66824546
14.46600856 13.27622910 6.96968360
13.04676322 6.42271590 7.05191542
15.17640983 13.39373520 14.55621178
16.58805617 14.12991090 7.85813886
14.47143666 5.69970150 13.77344870
13.05331077 14.21796630 13.63576038
15.17329611 5.59594590 7.97021302
13.05088011 5.69985330 13.77420814
15.17180317 14.13811860 7.85373072
16.59273083 5.59637190 7.96941772
14.46973615 14.22027180 13.63749134
13.05253846 14.79827970 8.90962556
15.17585767 5.08815330 12.69884770
16.58760448 14.81932350 12.55191894
14.46869966 5.01962760 9.06591818
16.59552427 5.08730100 12.69823258
14.46773202 14.77141020 8.91814154
13.04930489 5.01879450 9.06646202
15.17240208 14.81059140 12.54896368
16.58706609 15.10310340 10.11430464
14.46985379 4.75763880 11.50577758
13.05137838 15.12614520 11.34474066
15.17445993 4.73456040 10.26913382
13.05067475 4.75763190 11.50630448
15.17378010 15.10052820 10.11191214
16.59461358 4.73446980 10.26853432
14.46553409 15.11441580 11.34853786
8.02122237 20.23574820 9.17435332
10.22348465 20.86364580 9.17427566
8.81175144 21.29380440 11.25351018
6.97195483 20.37424500 13.91774626
8.83493927 19.90748700 12.77058398
6.64554599 20.45549400 11.72828756
4.32620505 20.56453140 9.04024286
6.57660232 21.11650650 8.69641608
5.21759529 21.63746910 10.71725050
--------------------------------------------------------------------------------------------------------
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 1090557. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24814. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3374. kBytes
wavefun : 644899. 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 958.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1699
Maximum index for augmentation-charges 1825 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.7757747E+04 (-0.3405880E+05)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -238551.81447073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.57011293
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.03053005
eigenvalues EBANDS = -6420.00393958
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7757.74653705 eV
energy without entropy = 7757.71600700 energy(sigma->0) = 7757.73636037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.8265472E+04 (-0.7880445E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -238551.81447073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.57011293
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.02086197
eigenvalues EBANDS = -14685.46588374
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.72507520 eV
energy without entropy = -507.74593716 energy(sigma->0) = -507.73202918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) :-0.1543400E+04 (-0.1515440E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -238551.81447073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.57011293
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.11108861
eigenvalues EBANDS = -16228.95569909
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2051.12466390 eV
energy without entropy = -2051.23575251 energy(sigma->0) = -2051.16169344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) :-0.6593473E+02 (-0.6452494E+02)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -238551.81447073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.57011293
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.09796376
eigenvalues EBANDS = -16294.87730922
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2117.05939889 eV
energy without entropy = -2117.15736265 energy(sigma->0) = -2117.09205347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.2101519E+01 (-0.2068150E+01)
number of electron 957.9999134 magnetization
augmentation part 61.6768056 magnetization
Broyden mixing:
rms(total) = 0.86833E+01 rms(broyden)= 0.86816E+01
rms(prec ) = 0.95632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -238551.81447073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3253.57011293
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.10592150
eigenvalues EBANDS = -16296.98678627
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.16091819 eV
energy without entropy = -2119.26683969 energy(sigma->0) = -2119.19622536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.2569560E+03 (-0.6296812E+02)
number of electron 957.9999056 magnetization
augmentation part 81.4127595 magnetization
Broyden mixing:
rms(total) = 0.10530E+03 rms(broyden)= 0.10530E+03
rms(prec ) = 0.10561E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0020
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240146.80859932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3292.70204904
PAW double counting = 56367.11214975 -56418.78200243
entropy T*S EENTRO = -0.22194079
eigenvalues EBANDS = -14931.88555579
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2376.11695058 eV
energy without entropy = -2375.89500978 energy(sigma->0) = -2376.04297031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) :-0.1907258E+02 (-0.2777300E+02)
number of electron 957.9999060 magnetization
augmentation part 80.4537655 magnetization
Broyden mixing:
rms(total) = 0.15289E+03 rms(broyden)= 0.15289E+03
rms(prec ) = 0.15316E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0036
0.0049 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240148.30212090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3294.05210972
PAW double counting = 57195.11528536 -57246.36682920
entropy T*S EENTRO = 0.24992672
eigenvalues EBANDS = -14951.70485072
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2395.18953007 eV
energy without entropy = -2395.43945679 energy(sigma->0) = -2395.27283897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1544718E+01 (-0.3047716E+01)
number of electron 957.9999058 magnetization
augmentation part 79.4359504 magnetization
Broyden mixing:
rms(total) = 0.18999E+03 rms(broyden)= 0.18999E+03
rms(prec ) = 0.19021E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0034
0.0037 0.0044 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240149.05099476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3294.63288184
PAW double counting = 57028.11644461 -57079.30209108
entropy T*S EENTRO = 0.10039550
eigenvalues EBANDS = -14952.99783329
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2396.73424822 eV
energy without entropy = -2396.83464371 energy(sigma->0) = -2396.76771338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) : 0.2729293E-01 (-0.9104257E+00)
number of electron 957.9999057 magnetization
augmentation part 79.3946852 magnetization
Broyden mixing:
rms(total) = 0.19547E+03 rms(broyden)= 0.19547E+03
rms(prec ) = 0.19569E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0062
0.0060 0.0060 0.0064 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240149.62836564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3294.89917471
PAW double counting = 57107.27922921 -57158.43848599
entropy T*S EENTRO = 0.08405154
eigenvalues EBANDS = -14952.66950808
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2396.70695529 eV
energy without entropy = -2396.79100683 energy(sigma->0) = -2396.73497247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3564779E+00 (-0.8202879E-01)
number of electron 957.9999058 magnetization
augmentation part 79.2502339 magnetization
Broyden mixing:
rms(total) = 0.19668E+03 rms(broyden)= 0.19668E+03
rms(prec ) = 0.19690E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0078
0.0078 0.0078 0.0076 0.0078 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240150.15872937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.00535646
PAW double counting = 57208.25692586 -57259.39997022
entropy T*S EENTRO = 0.03999613
eigenvalues EBANDS = -14951.86100519
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2396.35047738 eV
energy without entropy = -2396.39047351 energy(sigma->0) = -2396.36380942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.5055668E-01 (-0.3797632E-02)
number of electron 957.9999058 magnetization
augmentation part 79.2215407 magnetization
Broyden mixing:
rms(total) = 0.19705E+03 rms(broyden)= 0.19705E+03
rms(prec ) = 0.19727E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0202
0.0294 0.0294 0.0209 0.0209 0.0094 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240150.00220459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.02694148
PAW double counting = 57146.33237322 -57197.48019216
entropy T*S EENTRO = 0.02889548
eigenvalues EBANDS = -14952.07379647
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2396.40103406 eV
energy without entropy = -2396.42992955 energy(sigma->0) = -2396.41066589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) :-0.2670098E+00 (-0.6085668E-03)
number of electron 957.9999058 magnetization
augmentation part 79.2494939 magnetization
Broyden mixing:
rms(total) = 0.19672E+03 rms(broyden)= 0.19672E+03
rms(prec ) = 0.19694E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0413
0.0726 0.0726 0.0489 0.0489 0.0248 0.0091 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240151.33314555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.06221744
PAW double counting = 57283.45396050 -57334.60415090
entropy T*S EENTRO = 0.02961266
eigenvalues EBANDS = -14951.04348702
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2396.66804390 eV
energy without entropy = -2396.69765657 energy(sigma->0) = -2396.67791479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) : 0.3262106E+01 (-0.6440915E-02)
number of electron 957.9999057 magnetization
augmentation part 79.3861585 magnetization
Broyden mixing:
rms(total) = 0.19574E+03 rms(broyden)= 0.19574E+03
rms(prec ) = 0.19596E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.3017 0.3017 0.2140 0.2140 0.0470 0.0256 0.0091 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240149.63707407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.10227942
PAW double counting = 57846.86416583 -57898.10504960
entropy T*S EENTRO = 0.15186582
eigenvalues EBANDS = -14949.54907466
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2393.40593830 eV
energy without entropy = -2393.55780412 energy(sigma->0) = -2393.45656024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) :-0.6349591E+01 (-0.5117822E-03)
number of electron 957.9999057 magnetization
augmentation part 79.3606184 magnetization
Broyden mixing:
rms(total) = 0.19588E+03 rms(broyden)= 0.19588E+03
rms(prec ) = 0.19610E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3062
0.7996 0.7996 0.3865 0.3865 0.2897 0.0471 0.0256 0.0091 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240165.20030005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.36353073
PAW double counting = 59853.70326445 -59904.86714943
entropy T*S EENTRO = -0.00493803
eigenvalues EBANDS = -14940.51688553
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2399.75552889 eV
energy without entropy = -2399.75059086 energy(sigma->0) = -2399.75388288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.4796267E+01 (-0.8862355E-02)
number of electron 957.9999058 magnetization
augmentation part 79.4023243 magnetization
Broyden mixing:
rms(total) = 0.19580E+03 rms(broyden)= 0.19580E+03
rms(prec ) = 0.19602E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3065
0.8213 0.8213 0.4153 0.4153 0.3004 0.1980 0.0471 0.0256 0.0091 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240163.53631605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.47306761
PAW double counting = 61854.16119307 -61905.40398209
entropy T*S EENTRO = 0.09937642
eigenvalues EBANDS = -14937.51954958
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2394.95926166 eV
energy without entropy = -2395.05863808 energy(sigma->0) = -2394.99238713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.2012659E+01 ( 0.2102336E-03)
number of electron 957.9999058 magnetization
augmentation part 79.3763820 magnetization
Broyden mixing:
rms(total) = 0.19583E+03 rms(broyden)= 0.19583E+03
rms(prec ) = 0.19605E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3387
0.8337 0.8337 0.4242 0.4242 0.4071 0.4071 0.3023 0.0471 0.0256 0.0091
0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240163.72820098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.52515502
PAW double counting = 63319.99579818 -63371.26115804
entropy T*S EENTRO = 0.12739125
eigenvalues EBANDS = -14935.37253735
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2392.94660297 eV
energy without entropy = -2393.07399421 energy(sigma->0) = -2392.98906672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.1600325E+02 (-0.9528713E-01)
number of electron 957.9999057 magnetization
augmentation part 79.4271242 magnetization
Broyden mixing:
rms(total) = 0.19603E+03 rms(broyden)= 0.19603E+03
rms(prec ) = 0.19627E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4548
1.1905 0.9741 0.9741 0.5126 0.5126 0.4414 0.4414 0.3171 0.0471 0.0256
0.0091 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240189.56668368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.78549794
PAW double counting = 67614.16248798 -67665.01846270
entropy T*S EENTRO = -0.07319113
eigenvalues EBANDS = -14926.00644677
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2408.94984939 eV
energy without entropy = -2408.87665827 energy(sigma->0) = -2408.92545235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.8791148E+00 (-0.1883754E-02)
number of electron 957.9999057 magnetization
augmentation part 79.4149383 magnetization
Broyden mixing:
rms(total) = 0.19603E+03 rms(broyden)= 0.19603E+03
rms(prec ) = 0.19626E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5097
1.4354 1.4354 0.7204 0.7204 0.4876 0.4876 0.4621 0.4621 0.3213 0.0471
0.0256 0.0091 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240189.92751744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.79306228
PAW double counting = 66793.58695124 -66844.45741107
entropy T*S EENTRO = -0.08348855
eigenvalues EBANDS = -14926.50750963
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2409.82896420 eV
energy without entropy = -2409.74547566 energy(sigma->0) = -2409.80113469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) :-0.1213921E+02 (-0.1724751E+00)
number of electron 957.9999059 magnetization
augmentation part 79.3355571 magnetization
Broyden mixing:
rms(total) = 0.19699E+03 rms(broyden)= 0.19699E+03
rms(prec ) = 0.19724E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
1.9463 1.9463 0.8161 0.8161 0.5045 0.5045 0.4700 0.4700 0.3144 0.0471
0.0256 0.0091 0.0119 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 201538.53141693
-Hartree energ DENC = -240248.88434167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.36585731
PAW double counting = 134409.79815158 -134459.05698009
entropy T*S EENTRO = -0.14076573
eigenvalues EBANDS = -14882.81704317
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2421.96817280 eV
energy without entropy = -2421.82740707 energy(sigma->0) = -2421.92125089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------