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 23:27:44
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 0.329 0.262- 4 1.42 57 1.42 63 1.42
2 0.102 0.335 0.720- 3 1.42 6 1.42 12 1.43
3 0.018 0.334 0.720- 2 1.42 163 1.42 165 1.43
4 0.142 0.329 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.370 0.268- 10 1.42 157 1.42 169 1.43
6 0.143 0.294 0.714- 9 1.42 14 1.42 2 1.42
7 0.226 0.376 0.712- 12 1.42 67 1.42 55 1.43
8 0.101 0.288 0.269- 11 1.42 4 1.42 16 1.43
9 0.226 0.294 0.714- 6 1.42 69 1.42 55 1.42
10 0.101 0.370 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.288 0.269- 8 1.42 175 1.42 157 1.42
12 0.143 0.376 0.712- 20 1.42 7 1.42 2 1.43
13 0.226 0.409 0.287- 73 1.42 18 1.42 57 1.43
14 0.101 0.255 0.696- 17 1.42 6 1.42 22 1.42
15 0.018 0.414 0.693- 20 1.42 179 1.42 163 1.42
16 0.143 0.249 0.288- 19 1.42 24 1.42 8 1.43
17 0.018 0.254 0.697- 14 1.42 165 1.42 181 1.42
18 0.142 0.408 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.249 0.289- 16 1.42 79 1.42 63 1.42
20 0.101 0.414 0.692- 15 1.42 12 1.42 28 1.43
21 0.017 0.443 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.220 0.666- 25 1.42 30 1.42 14 1.42
23 0.226 0.449 0.662- 28 1.42 67 1.43 83 1.43
24 0.101 0.215 0.320- 27 1.42 16 1.42 32 1.42
25 0.226 0.220 0.666- 22 1.42 85 1.42 69 1.42
26 0.101 0.443 0.317- 21 1.42 34 1.42 18 1.42
27 0.018 0.215 0.320- 24 1.42 191 1.42 175 1.42
28 0.143 0.448 0.661- 23 1.42 36 1.42 20 1.43
29 0.225 0.472 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.191 0.626- 33 1.42 38 1.42 22 1.42
31 0.018 0.476 0.620- 36 1.42 195 1.42 179 1.42
32 0.143 0.188 0.362- 35 1.42 24 1.42 40 1.42
33 0.018 0.191 0.626- 30 1.42 197 1.42 181 1.42
34 0.142 0.472 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.188 0.362- 32 1.42 79 1.42 95 1.43
36 0.101 0.476 0.620- 31 1.42 28 1.42 44 1.43
37 0.017 0.493 0.405- 42 1.41 185 1.42 201 1.42
38 0.143 0.171 0.577- 41 1.42 30 1.42 46 1.43
39 0.226 0.498 0.572- 44 1.42 83 1.42 99 1.47
40 0.101 0.168 0.412- 43 1.42 48 1.42 32 1.42
41 0.226 0.171 0.577- 38 1.42 85 1.42 101 1.42
42 0.100 0.493 0.405- 37 1.41 34 1.42 50 1.43
43 0.018 0.168 0.412- 40 1.42 207 1.42 191 1.43
44 0.143 0.497 0.571- 39 1.42 36 1.43 52 1.43
45 0.225 0.508 0.459- 50 1.43 89 1.44 99 1.48
46 0.101 0.160 0.523- 49 1.42 48 1.42 38 1.43
47 0.017 0.506 0.516- 52 1.41 195 1.43 201 1.43
48 0.143 0.159 0.467- 51 1.42 46 1.42 40 1.42
49 0.018 0.160 0.523- 46 1.42 207 1.42 197 1.42
50 0.141 0.507 0.459- 45 1.43 42 1.43 52 1.43
51 0.226 0.159 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.507 0.516- 47 1.41 44 1.43 50 1.43
53 0.476 0.329 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.335 0.720- 55 1.42 64 1.42 58 1.42
55 0.268 0.335 0.719- 54 1.42 9 1.42 7 1.43
56 0.393 0.329 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.370 0.268- 62 1.42 1 1.42 13 1.43
58 0.393 0.293 0.715- 61 1.42 66 1.42 54 1.42
59 0.476 0.375 0.714- 119 1.42 64 1.42 107 1.43
60 0.351 0.288 0.269- 63 1.42 56 1.42 68 1.43
61 0.476 0.293 0.715- 58 1.42 107 1.42 121 1.42
62 0.351 0.370 0.268- 57 1.42 56 1.42 70 1.43
63 0.268 0.288 0.269- 60 1.42 1 1.42 19 1.42
64 0.393 0.375 0.713- 59 1.42 54 1.42 72 1.43
65 0.476 0.409 0.287- 70 1.42 125 1.42 109 1.43
66 0.351 0.254 0.696- 69 1.42 58 1.42 74 1.43
67 0.268 0.415 0.693- 7 1.42 72 1.42 23 1.43
68 0.393 0.249 0.289- 71 1.42 76 1.42 60 1.43
69 0.268 0.255 0.696- 66 1.42 9 1.42 25 1.42
70 0.392 0.409 0.287- 65 1.42 78 1.42 62 1.43
71 0.476 0.249 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.414 0.693- 80 1.42 67 1.42 64 1.43
73 0.267 0.443 0.317- 13 1.42 29 1.42 78 1.42
74 0.393 0.220 0.666- 77 1.42 82 1.42 66 1.43
75 0.476 0.447 0.663- 80 1.41 119 1.42 135 1.43
76 0.351 0.215 0.320- 79 1.42 68 1.42 84 1.42
77 0.476 0.220 0.667- 74 1.42 137 1.42 121 1.43
78 0.351 0.444 0.316- 86 1.42 70 1.42 73 1.42
79 0.268 0.215 0.320- 76 1.42 35 1.42 19 1.42
80 0.393 0.449 0.664- 75 1.41 72 1.42 88 1.46
81 0.475 0.474 0.354- 86 1.41 125 1.42 141 1.44
82 0.351 0.191 0.626- 85 1.42 90 1.42 74 1.42
83 0.267 0.479 0.622- 39 1.42 23 1.43 88 1.45
84 0.393 0.188 0.362- 87 1.42 76 1.42 92 1.42
85 0.268 0.191 0.626- 82 1.42 25 1.42 41 1.42
86 0.392 0.474 0.354- 81 1.41 78 1.42 94 1.44
87 0.476 0.188 0.362- 84 1.42 131 1.42 147 1.43
88 0.352 0.482 0.626- 96 1.45 83 1.45 80 1.46
89 0.266 0.494 0.405- 29 1.42 94 1.43 45 1.44
90 0.393 0.171 0.577- 93 1.42 82 1.42 98 1.43
91 0.477 0.495 0.571- 135 1.44 96 1.44 151 1.45
92 0.351 0.168 0.412- 95 1.42 100 1.42 84 1.42
93 0.476 0.171 0.577- 90 1.42 137 1.42 153 1.42
94 0.350 0.496 0.402- 89 1.43 102 1.44 86 1.44
95 0.268 0.168 0.412- 92 1.42 51 1.42 35 1.43
96 0.392 0.496 0.571- 104 1.42 91 1.44 88 1.45
97 0.476 0.506 0.458- 141 1.44 102 1.44 151 1.45
98 0.351 0.160 0.523- 101 1.42 100 1.42 90 1.43
99 0.267 0.513 0.518- 104 1.45 39 1.47 45 1.48
100 0.393 0.159 0.467- 103 1.42 98 1.42 92 1.42
101 0.268 0.160 0.523- 98 1.42 51 1.42 41 1.42
102 0.391 0.506 0.458- 94 1.44 97 1.44 104 1.44
103 0.476 0.159 0.467- 100 1.42 147 1.42 153 1.42
104 0.352 0.507 0.516- 96 1.42 102 1.44 99 1.45
105 0.726 0.329 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.334 0.721- 107 1.42 110 1.42 116 1.43
107 0.518 0.334 0.721- 106 1.42 61 1.42 59 1.43
108 0.642 0.329 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.370 0.269- 114 1.42 53 1.42 65 1.43
110 0.643 0.293 0.716- 113 1.42 106 1.42 118 1.42
111 0.727 0.375 0.714- 116 1.42 159 1.42 171 1.42
112 0.601 0.288 0.270- 115 1.42 108 1.42 120 1.43
113 0.726 0.293 0.716- 110 1.42 173 1.42 159 1.43
114 0.601 0.370 0.269- 109 1.42 108 1.42 122 1.43
115 0.518 0.288 0.270- 112 1.42 53 1.42 71 1.42
116 0.643 0.375 0.714- 124 1.42 111 1.42 106 1.43
117 0.726 0.409 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.254 0.697- 121 1.42 110 1.42 126 1.42
119 0.518 0.413 0.694- 75 1.42 59 1.42 124 1.43
120 0.643 0.249 0.289- 123 1.42 128 1.42 112 1.43
121 0.518 0.254 0.697- 118 1.42 61 1.42 77 1.43
122 0.642 0.409 0.288- 117 1.42 130 1.42 114 1.43
123 0.726 0.249 0.289- 120 1.42 183 1.42 167 1.42
124 0.602 0.413 0.693- 116 1.42 119 1.43 132 1.43
125 0.517 0.445 0.316- 81 1.42 65 1.42 130 1.43
126 0.643 0.220 0.667- 129 1.42 134 1.42 118 1.42
127 0.727 0.448 0.662- 132 1.41 171 1.42 187 1.43
128 0.601 0.215 0.320- 131 1.42 120 1.42 136 1.42
129 0.726 0.220 0.667- 126 1.42 189 1.42 173 1.43
130 0.601 0.445 0.316- 138 1.42 122 1.42 125 1.43
131 0.518 0.215 0.320- 128 1.42 87 1.42 71 1.42
132 0.644 0.447 0.662- 127 1.41 140 1.42 124 1.43
133 0.726 0.474 0.356- 138 1.41 177 1.42 193 1.43
134 0.601 0.191 0.626- 137 1.42 142 1.42 126 1.42
135 0.518 0.475 0.621- 140 1.43 75 1.43 91 1.44
136 0.643 0.188 0.362- 139 1.42 128 1.42 144 1.42
137 0.518 0.191 0.626- 134 1.42 77 1.42 93 1.42
138 0.643 0.475 0.355- 133 1.41 130 1.42 146 1.44
139 0.726 0.188 0.362- 136 1.42 183 1.42 199 1.43
140 0.602 0.475 0.620- 132 1.42 148 1.43 135 1.43
141 0.517 0.498 0.401- 97 1.44 81 1.44 146 1.45
142 0.643 0.171 0.577- 145 1.42 134 1.42 150 1.43
143 0.727 0.495 0.570- 148 1.41 187 1.42 203 1.43
144 0.601 0.168 0.412- 147 1.42 152 1.42 136 1.42
145 0.726 0.171 0.577- 142 1.42 189 1.42 205 1.42
146 0.602 0.499 0.401- 138 1.44 141 1.45 154 1.46
147 0.518 0.168 0.412- 144 1.42 103 1.42 87 1.43
148 0.643 0.495 0.571- 143 1.41 140 1.43 156 1.44
149 0.727 0.507 0.459- 193 1.42 203 1.43 154 1.43
150 0.601 0.160 0.523- 153 1.42 152 1.42 142 1.43
151 0.518 0.506 0.515- 156 1.43 91 1.45 97 1.45
152 0.643 0.159 0.467- 155 1.42 150 1.42 144 1.42
153 0.518 0.160 0.523- 150 1.42 103 1.42 93 1.42
154 0.643 0.509 0.458- 149 1.43 156 1.45 146 1.46
155 0.726 0.159 0.467- 152 1.42 199 1.42 205 1.42
156 0.602 0.508 0.516- 151 1.43 148 1.44 154 1.45
157 0.976 0.329 0.262- 160 1.42 5 1.42 11 1.42
158 0.852 0.334 0.721- 159 1.42 162 1.42 168 1.43
159 0.768 0.334 0.721- 158 1.42 111 1.42 113 1.43
160 0.892 0.329 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.370 0.269- 166 1.42 105 1.42 117 1.43
162 0.893 0.293 0.715- 165 1.42 158 1.42 170 1.42
163 0.977 0.375 0.713- 168 1.42 3 1.42 15 1.42
164 0.851 0.288 0.269- 167 1.42 160 1.42 172 1.43
165 0.977 0.293 0.715- 162 1.42 17 1.42 3 1.43
166 0.851 0.370 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.288 0.270- 164 1.42 105 1.42 123 1.42
168 0.893 0.375 0.713- 163 1.42 176 1.42 158 1.43
169 0.976 0.409 0.287- 174 1.42 21 1.42 5 1.43
170 0.851 0.254 0.697- 173 1.42 162 1.42 178 1.42
171 0.768 0.414 0.693- 176 1.42 127 1.42 111 1.42
172 0.892 0.249 0.289- 175 1.42 180 1.42 164 1.43
173 0.768 0.254 0.697- 170 1.42 113 1.42 129 1.43
174 0.892 0.409 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.249 0.289- 172 1.42 11 1.42 27 1.42
176 0.852 0.414 0.693- 171 1.42 168 1.42 184 1.42
177 0.767 0.444 0.317- 182 1.42 117 1.42 133 1.42
178 0.893 0.220 0.667- 181 1.42 170 1.42 186 1.42
179 0.976 0.448 0.661- 184 1.42 15 1.42 31 1.42
180 0.851 0.215 0.320- 183 1.42 172 1.42 188 1.42
181 0.976 0.220 0.666- 178 1.42 33 1.42 17 1.42
182 0.851 0.444 0.317- 177 1.42 190 1.42 174 1.42
183 0.768 0.215 0.320- 180 1.42 139 1.42 123 1.42
184 0.893 0.448 0.661- 179 1.42 192 1.42 176 1.42
185 0.976 0.472 0.357- 190 1.42 21 1.42 37 1.42
186 0.851 0.191 0.626- 189 1.42 194 1.42 178 1.42
187 0.768 0.475 0.619- 192 1.42 143 1.42 127 1.43
188 0.893 0.188 0.362- 191 1.42 180 1.42 196 1.42
189 0.768 0.191 0.626- 186 1.42 129 1.42 145 1.42
190 0.893 0.473 0.357- 185 1.42 182 1.42 198 1.42
191 0.976 0.188 0.362- 188 1.42 27 1.42 43 1.43
192 0.851 0.475 0.620- 187 1.42 184 1.42 200 1.42
193 0.768 0.495 0.405- 198 1.41 149 1.42 133 1.43
194 0.893 0.171 0.577- 197 1.42 186 1.42 202 1.43
195 0.976 0.495 0.570- 200 1.41 31 1.42 47 1.43
196 0.851 0.168 0.412- 199 1.42 204 1.42 188 1.42
197 0.976 0.171 0.577- 194 1.42 33 1.42 49 1.42
198 0.851 0.494 0.405- 193 1.41 190 1.42 206 1.43
199 0.768 0.168 0.412- 196 1.42 155 1.42 139 1.43
200 0.893 0.495 0.570- 195 1.41 192 1.42 208 1.43
201 0.976 0.505 0.460- 206 1.41 37 1.42 47 1.43
202 0.851 0.160 0.523- 205 1.42 204 1.42 194 1.43
203 0.768 0.506 0.515- 208 1.41 149 1.43 143 1.43
204 0.893 0.159 0.467- 207 1.42 202 1.42 196 1.42
205 0.768 0.160 0.523- 202 1.42 155 1.42 145 1.42
206 0.893 0.505 0.459- 201 1.41 208 1.43 198 1.43
207 0.976 0.159 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.505 0.516- 203 1.41 206 1.43 200 1.43
209 0.475 0.650 0.419- 216 1.83 210 2.28 211 2.44 214 3.00
210 0.606 0.666 0.417- 209 2.28 211 2.58
211 0.526 0.677 0.516- 213 2.13 214 2.41 209 2.44 210 2.58
212 0.403 0.648 0.640- 213 2.24 214 2.26
213 0.518 0.635 0.593- 211 2.13 212 2.24 214 2.52
214 0.392 0.655 0.539- 217 2.12 212 2.26 211 2.41 213 2.52 209 3.00
215 0.243 0.658 0.415- 217 2.19 216 2.36
216 0.378 0.671 0.399- 209 1.83 215 2.36 217 2.51
217 0.301 0.689 0.493- 214 2.12 215 2.19 216 2.51
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)
0.226037320 0.328772560 0.261897300
0.101519070 0.334584940 0.719717740
0.018082750 0.334454740 0.720204340
0.142401510 0.328736230 0.261793860
0.017261630 0.369774690 0.267914410
0.142921370 0.293569450 0.714241030
0.226441060 0.375750980 0.711607110
0.100962180 0.287882050 0.268710110
0.226438250 0.293676490 0.714031190
0.100789890 0.369702030 0.267938500
0.017383910 0.287922170 0.268794460
0.142868860 0.375502490 0.711874590
0.225738210 0.408514820 0.287010660
0.101472970 0.254526070 0.696393620
0.017850400 0.413804030 0.692564120
0.142556630 0.249235560 0.288475560
0.017953670 0.254441810 0.696615550
0.142177930 0.408448110 0.286979870
0.226071760 0.249239950 0.288523830
0.101341110 0.413966030 0.692241700
0.017141420 0.443315770 0.316981430
0.142905720 0.219663790 0.666269110
0.226110240 0.449344350 0.661808880
0.101110490 0.215176290 0.320129360
0.226337010 0.219675070 0.666222420
0.100586790 0.443045360 0.317382440
0.017524080 0.215194620 0.320152680
0.142660670 0.448458500 0.661037520
0.225106070 0.471729390 0.357533050
0.101375800 0.191133110 0.625722610
0.017510430 0.475770080 0.619556440
0.142636800 0.187652010 0.362005590
0.017821540 0.191148020 0.625778070
0.141735400 0.471681150 0.357734330
0.226135000 0.187624770 0.362003260
0.100940500 0.476143470 0.619526370
0.017166430 0.493351760 0.405471200
0.142810960 0.170667890 0.576941930
0.225820120 0.498407650 0.572255990
0.101166230 0.168448710 0.411816930
0.226302920 0.170646610 0.576935890
0.100288360 0.493494260 0.405489860
0.017682500 0.168463310 0.411842220
0.142538820 0.496672360 0.570713150
0.225465480 0.507980670 0.458975200
0.101249690 0.159654970 0.522708570
0.017422890 0.505917690 0.515889660
0.142691620 0.158894570 0.466505150
0.017777810 0.159697800 0.522739570
0.141346580 0.507285530 0.459160400
0.226241750 0.158861810 0.466502390
0.100366230 0.506897770 0.516104180
0.476123680 0.329072010 0.262848710
0.351207490 0.334548700 0.719773440
0.267849830 0.334719280 0.719256020
0.392544970 0.328906220 0.262442820
0.267497560 0.369723620 0.268075850
0.392691640 0.293446300 0.714775030
0.476183580 0.374986640 0.713693310
0.351121810 0.287991000 0.269136090
0.476271640 0.293173740 0.715393330
0.350998550 0.369839210 0.268202510
0.267595370 0.287900330 0.268900080
0.392692870 0.375478770 0.712772330
0.475953070 0.409237310 0.286687460
0.351289690 0.254495180 0.696423830
0.267612330 0.414540350 0.692560840
0.392634580 0.249323370 0.288834170
0.267842780 0.254592160 0.696205650
0.392396650 0.408919740 0.286559000
0.476089710 0.249400280 0.289000810
0.351429430 0.414383240 0.693210620
0.266914000 0.443183610 0.317205630
0.392827130 0.219598030 0.666408520
0.476118680 0.447381240 0.663146150
0.351162560 0.215168410 0.320247510
0.476287490 0.219523510 0.666555710
0.350651090 0.443724390 0.316285480
0.267586850 0.215152280 0.320179700
0.393232440 0.449192730 0.663893300
0.475173350 0.474416670 0.353802610
0.351353470 0.191122820 0.625734590
0.266966090 0.479015790 0.621896840
0.392661090 0.187588410 0.362071090
0.267801300 0.191122870 0.625707640
0.392119250 0.473670710 0.354406070
0.476139760 0.187581300 0.362099030
0.352168510 0.481647140 0.625621820
0.266007970 0.494122650 0.404702120
0.392826910 0.170673110 0.576966370
0.477126350 0.494882170 0.571052160
0.351168910 0.168354710 0.411836950
0.476312300 0.170700300 0.576995360
0.350126700 0.496221630 0.402471410
0.267682020 0.168385540 0.411818520
0.392377170 0.496177320 0.570834170
0.476182930 0.505732320 0.457730560
0.351269710 0.159610790 0.522734200
0.267320590 0.513411800 0.517521340
0.392712220 0.158835760 0.466540140
0.267787350 0.159606260 0.522714070
0.391367640 0.506132740 0.458045670
0.476258720 0.158840350 0.466570420
0.351772750 0.506675940 0.516010000
0.725894300 0.329088120 0.263016590
0.601291680 0.334122050 0.721366200
0.517776340 0.334109370 0.721316630
0.642358270 0.329178600 0.263292980
0.517497850 0.370085250 0.268879870
0.642820190 0.293148230 0.715670910
0.726587070 0.375067080 0.713574050
0.600993460 0.288232350 0.269866590
0.726459610 0.293182130 0.715582990
0.600938870 0.370169980 0.269286850
0.517566320 0.288175260 0.269749730
0.642987160 0.375018630 0.713608870
0.725876470 0.409114670 0.287311420
0.601312320 0.254201650 0.697186120
0.517867850 0.413217930 0.693605230
0.642525190 0.249465800 0.289134340
0.517777900 0.254222800 0.697078370
0.642412790 0.409302480 0.287565330
0.725965100 0.249436590 0.289038390
0.601693810 0.413338460 0.693359180
0.517190940 0.444660370 0.315734930
0.642849390 0.219522490 0.666707360
0.726760190 0.447507300 0.661545180
0.601125240 0.215239130 0.320431040
0.726346970 0.219549640 0.666672830
0.601249130 0.444844610 0.316428440
0.517585880 0.215222270 0.320412340
0.643562830 0.447442570 0.661940750
0.726098360 0.473884930 0.355805060
0.601360780 0.191133010 0.625890400
0.518420240 0.475219710 0.621383060
0.642654110 0.187604600 0.362137080
0.517790100 0.191119650 0.625852010
0.642973760 0.474928220 0.354645650
0.726125000 0.187621980 0.362119470
0.602458530 0.475194660 0.620225630
0.516627520 0.497945090 0.401194510
0.642816430 0.170761150 0.577044210
0.726574820 0.495070260 0.570156310
0.601184570 0.168359590 0.411901190
0.726314240 0.170774820 0.577034800
0.601847690 0.499408380 0.401384300
0.517702400 0.168346020 0.411888740
0.643488320 0.495087510 0.570604890
0.726893000 0.506859770 0.458723070
0.601278360 0.159695790 0.522807590
0.517982050 0.506002350 0.515250610
0.642724050 0.158894110 0.466605370
0.517800220 0.159664160 0.522783220
0.642756570 0.509242280 0.458186350
0.726265250 0.158915670 0.466596540
0.601859160 0.507547770 0.516204360
0.975820940 0.328826630 0.261924660
0.851554420 0.334286080 0.720947210
0.768050000 0.334226260 0.721152850
0.892233500 0.328924630 0.262207240
0.767304130 0.370041420 0.268787680
0.893018080 0.293285460 0.715275660
0.976561270 0.375265210 0.712801220
0.850850920 0.288054930 0.269234550
0.976564140 0.293366330 0.714986710
0.850734780 0.369930730 0.268355330
0.767371500 0.288149990 0.269538030
0.893060490 0.375175030 0.713190160
0.975740330 0.408703340 0.286620660
0.851471980 0.254326110 0.696955990
0.768137480 0.413501380 0.693283510
0.892460210 0.249343260 0.288710150
0.767901510 0.254301590 0.697059790
0.892267090 0.408861810 0.286756440
0.975948940 0.249300910 0.288572170
0.851604000 0.413585560 0.693107730
0.767461320 0.444079280 0.316832830
0.892919850 0.219599540 0.666574050
0.976233570 0.447867640 0.661132230
0.851083060 0.215232180 0.320284900
0.976397210 0.219610180 0.666490980
0.851004510 0.443771840 0.316762900
0.767521960 0.215239960 0.320363470
0.892853160 0.447694070 0.661258060
0.975803720 0.472251660 0.357068350
0.851373490 0.191171450 0.625844870
0.767984090 0.475183430 0.619452710
0.892627840 0.187662350 0.362066650
0.767807710 0.191178800 0.625883920
0.892533010 0.472571450 0.356833420
0.976117090 0.187678530 0.362024290
0.851266300 0.475273830 0.619544650
0.767929780 0.494875340 0.404659880
0.892803330 0.170775300 0.577011190
0.975777920 0.495391500 0.570284670
0.851182600 0.168443640 0.411876240
0.976309480 0.170741450 0.576978950
0.851127980 0.493830360 0.405112090
0.767697190 0.168411170 0.411903600
0.892578800 0.495050320 0.570127840
0.975741720 0.504932290 0.459500670
0.851262070 0.159739550 0.522779260
0.767852800 0.505723570 0.515379930
0.892706290 0.158955400 0.466568960
0.767789970 0.159740140 0.522806590
0.892673710 0.504832120 0.459373900
0.976246080 0.158952240 0.466537220
0.850979330 0.505268860 0.515581720
0.475294360 0.649631370 0.418549820
0.606375550 0.666119450 0.417460330
0.525611080 0.676644140 0.515553980
0.402803200 0.647737990 0.640473190
0.517686680 0.634888260 0.593381230
0.392387240 0.654528740 0.538620110
0.243149930 0.658443450 0.414680730
0.378353860 0.671485400 0.398963060
0.301072710 0.689239610 0.493017970
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)
0.22603732 0.32877256 0.26189730
0.10151907 0.33458494 0.71971774
0.01808275 0.33445474 0.72020434
0.14240151 0.32873623 0.26179386
0.01726163 0.36977469 0.26791441
0.14292137 0.29356945 0.71424103
0.22644106 0.37575098 0.71160711
0.10096218 0.28788205 0.26871011
0.22643825 0.29367649 0.71403119
0.10078989 0.36970203 0.26793850
0.01738391 0.28792217 0.26879446
0.14286886 0.37550249 0.71187459
0.22573821 0.40851482 0.28701066
0.10147297 0.25452607 0.69639362
0.01785040 0.41380403 0.69256412
0.14255663 0.24923556 0.28847556
0.01795367 0.25444181 0.69661555
0.14217793 0.40844811 0.28697987
0.22607176 0.24923995 0.28852383
0.10134111 0.41396603 0.69224170
0.01714142 0.44331577 0.31698143
0.14290572 0.21966379 0.66626911
0.22611024 0.44934435 0.66180888
0.10111049 0.21517629 0.32012936
0.22633701 0.21967507 0.66622242
0.10058679 0.44304536 0.31738244
0.01752408 0.21519462 0.32015268
0.14266067 0.44845850 0.66103752
0.22510607 0.47172939 0.35753305
0.10137580 0.19113311 0.62572261
0.01751043 0.47577008 0.61955644
0.14263680 0.18765201 0.36200559
0.01782154 0.19114802 0.62577807
0.14173540 0.47168115 0.35773433
0.22613500 0.18762477 0.36200326
0.10094050 0.47614347 0.61952637
0.01716643 0.49335176 0.40547120
0.14281096 0.17066789 0.57694193
0.22582012 0.49840765 0.57225599
0.10116623 0.16844871 0.41181693
0.22630292 0.17064661 0.57693589
0.10028836 0.49349426 0.40548986
0.01768250 0.16846331 0.41184222
0.14253882 0.49667236 0.57071315
0.22546548 0.50798067 0.45897520
0.10124969 0.15965497 0.52270857
0.01742289 0.50591769 0.51588966
0.14269162 0.15889457 0.46650515
0.01777781 0.15969780 0.52273957
0.14134658 0.50728553 0.45916040
0.22624175 0.15886181 0.46650239
0.10036623 0.50689777 0.51610418
0.47612368 0.32907201 0.26284871
0.35120749 0.33454870 0.71977344
0.26784983 0.33471928 0.71925602
0.39254497 0.32890622 0.26244282
0.26749756 0.36972362 0.26807585
0.39269164 0.29344630 0.71477503
0.47618358 0.37498664 0.71369331
0.35112181 0.28799100 0.26913609
0.47627164 0.29317374 0.71539333
0.35099855 0.36983921 0.26820251
0.26759537 0.28790033 0.26890008
0.39269287 0.37547877 0.71277233
0.47595307 0.40923731 0.28668746
0.35128969 0.25449518 0.69642383
0.26761233 0.41454035 0.69256084
0.39263458 0.24932337 0.28883417
0.26784278 0.25459216 0.69620565
0.39239665 0.40891974 0.28655900
0.47608971 0.24940028 0.28900081
0.35142943 0.41438324 0.69321062
0.26691400 0.44318361 0.31720563
0.39282713 0.21959803 0.66640852
0.47611868 0.44738124 0.66314615
0.35116256 0.21516841 0.32024751
0.47628749 0.21952351 0.66655571
0.35065109 0.44372439 0.31628548
0.26758685 0.21515228 0.32017970
0.39323244 0.44919273 0.66389330
0.47517335 0.47441667 0.35380261
0.35135347 0.19112282 0.62573459
0.26696609 0.47901579 0.62189684
0.39266109 0.18758841 0.36207109
0.26780130 0.19112287 0.62570764
0.39211925 0.47367071 0.35440607
0.47613976 0.18758130 0.36209903
0.35216851 0.48164714 0.62562182
0.26600797 0.49412265 0.40470212
0.39282691 0.17067311 0.57696637
0.47712635 0.49488217 0.57105216
0.35116891 0.16835471 0.41183695
0.47631230 0.17070030 0.57699536
0.35012670 0.49622163 0.40247141
0.26768202 0.16838554 0.41181852
0.39237717 0.49617732 0.57083417
0.47618293 0.50573232 0.45773056
0.35126971 0.15961079 0.52273420
0.26732059 0.51341180 0.51752134
0.39271222 0.15883576 0.46654014
0.26778735 0.15960626 0.52271407
0.39136764 0.50613274 0.45804567
0.47625872 0.15884035 0.46657042
0.35177275 0.50667594 0.51601000
0.72589430 0.32908812 0.26301659
0.60129168 0.33412205 0.72136620
0.51777634 0.33410937 0.72131663
0.64235827 0.32917860 0.26329298
0.51749785 0.37008525 0.26887987
0.64282019 0.29314823 0.71567091
0.72658707 0.37506708 0.71357405
0.60099346 0.28823235 0.26986659
0.72645961 0.29318213 0.71558299
0.60093887 0.37016998 0.26928685
0.51756632 0.28817526 0.26974973
0.64298716 0.37501863 0.71360887
0.72587647 0.40911467 0.28731142
0.60131232 0.25420165 0.69718612
0.51786785 0.41321793 0.69360523
0.64252519 0.24946580 0.28913434
0.51777790 0.25422280 0.69707837
0.64241279 0.40930248 0.28756533
0.72596510 0.24943659 0.28903839
0.60169381 0.41333846 0.69335918
0.51719094 0.44466037 0.31573493
0.64284939 0.21952249 0.66670736
0.72676019 0.44750730 0.66154518
0.60112524 0.21523913 0.32043104
0.72634697 0.21954964 0.66667283
0.60124913 0.44484461 0.31642844
0.51758588 0.21522227 0.32041234
0.64356283 0.44744257 0.66194075
0.72609836 0.47388493 0.35580506
0.60136078 0.19113301 0.62589040
0.51842024 0.47521971 0.62138306
0.64265411 0.18760460 0.36213708
0.51779010 0.19111965 0.62585201
0.64297376 0.47492822 0.35464565
0.72612500 0.18762198 0.36211947
0.60245853 0.47519466 0.62022563
0.51662752 0.49794509 0.40119451
0.64281643 0.17076115 0.57704421
0.72657482 0.49507026 0.57015631
0.60118457 0.16835959 0.41190119
0.72631424 0.17077482 0.57703480
0.60184769 0.49940838 0.40138430
0.51770240 0.16834602 0.41188874
0.64348832 0.49508751 0.57060489
0.72689300 0.50685977 0.45872307
0.60127836 0.15969579 0.52280759
0.51798205 0.50600235 0.51525061
0.64272405 0.15889411 0.46660537
0.51780022 0.15966416 0.52278322
0.64275657 0.50924228 0.45818635
0.72626525 0.15891567 0.46659654
0.60185916 0.50754777 0.51620436
0.97582094 0.32882663 0.26192466
0.85155442 0.33428608 0.72094721
0.76805000 0.33422626 0.72115285
0.89223350 0.32892463 0.26220724
0.76730413 0.37004142 0.26878768
0.89301808 0.29328546 0.71527566
0.97656127 0.37526521 0.71280122
0.85085092 0.28805493 0.26923455
0.97656414 0.29336633 0.71498671
0.85073478 0.36993073 0.26835533
0.76737150 0.28814999 0.26953803
0.89306049 0.37517503 0.71319016
0.97574033 0.40870334 0.28662066
0.85147198 0.25432611 0.69695599
0.76813748 0.41350138 0.69328351
0.89246021 0.24934326 0.28871015
0.76790151 0.25430159 0.69705979
0.89226709 0.40886181 0.28675644
0.97594894 0.24930091 0.28857217
0.85160400 0.41358556 0.69310773
0.76746132 0.44407928 0.31683283
0.89291985 0.21959954 0.66657405
0.97623357 0.44786764 0.66113223
0.85108306 0.21523218 0.32028490
0.97639721 0.21961018 0.66649098
0.85100451 0.44377184 0.31676290
0.76752196 0.21523996 0.32036347
0.89285316 0.44769407 0.66125806
0.97580372 0.47225166 0.35706835
0.85137349 0.19117145 0.62584487
0.76798409 0.47518343 0.61945271
0.89262784 0.18766235 0.36206665
0.76780771 0.19117880 0.62588392
0.89253301 0.47257145 0.35683342
0.97611709 0.18767853 0.36202429
0.85126630 0.47527383 0.61954465
0.76792978 0.49487534 0.40465988
0.89280333 0.17077530 0.57701119
0.97577792 0.49539150 0.57028467
0.85118260 0.16844364 0.41187624
0.97630948 0.17074145 0.57697895
0.85112798 0.49383036 0.40511209
0.76769719 0.16841117 0.41190360
0.89257880 0.49505032 0.57012784
0.97574172 0.50493229 0.45950067
0.85126207 0.15973955 0.52277926
0.76785280 0.50572357 0.51537993
0.89270629 0.15895540 0.46656896
0.76778997 0.15974014 0.52280659
0.89267371 0.50483212 0.45937390
0.97624608 0.15895224 0.46653722
0.85097933 0.50526886 0.51558172
0.47529436 0.64963137 0.41854982
0.60637555 0.66611945 0.41746033
0.52561108 0.67664414 0.51555398
0.40280320 0.64773799 0.64047319
0.51768668 0.63488826 0.59338123
0.39238724 0.65452874 0.53862011
0.24314993 0.65844345 0.41468073
0.37835386 0.67148540 0.39896306
0.30107271 0.68923961 0.49301797
position of ions in cartesian coordinates (Angst):
3.84263444 9.86317680 5.76174060
1.72582419 10.03754820 15.83379028
0.30740675 10.03364220 15.84449548
2.42082567 9.86208690 5.75946492
0.29344771 11.09324070 5.89411702
2.42966329 8.80708350 15.71330266
3.84949802 11.27252940 15.65535642
1.71635706 8.63646150 5.91162242
3.84945025 8.81029470 15.70868618
1.71342813 11.09106090 5.89464700
0.29552647 8.63766510 5.91347812
2.42877062 11.26507470 15.66124098
3.83754957 12.25544460 6.31423452
1.72504049 7.63578210 15.32065964
0.30345680 12.41412090 15.23641064
2.42346271 7.47706680 6.34646232
0.30521239 7.63325430 15.32554210
2.41702481 12.25344330 6.31355714
3.84321992 7.47719850 6.34752426
1.72279887 12.41898090 15.22931740
0.29140414 13.29947310 6.97359146
2.42939724 6.58991370 14.65792042
3.84387408 13.48033050 14.55979536
1.71887833 6.45528870 7.04284592
3.84772917 6.59025210 14.65689324
1.70997543 13.29136080 6.98241368
0.29790936 6.45583860 7.04335896
2.42523139 13.45375500 14.54282544
3.82680319 14.15188170 7.86572710
1.72338860 5.73399330 13.76589742
0.29767731 14.27310240 13.63024168
2.42482560 5.62956030 7.96412298
0.30296618 5.73444060 13.76711754
2.40950180 14.15043450 7.87015526
3.84429500 5.62874310 7.96407172
1.71598850 14.28430410 13.62958014
0.29182931 14.80055280 8.92036640
2.42778632 5.12003670 12.69272246
3.83894204 14.95222950 12.58963178
1.71982591 5.05346130 9.05997246
3.84714964 5.11939830 12.69258958
1.70490212 14.80482780 8.92077692
0.30060250 5.05389930 9.06052884
2.42315994 14.90017080 12.55568930
3.83291316 15.23942010 10.09745440
1.72124473 4.78964910 11.49958854
0.29618913 15.17753070 11.34957252
2.42575754 4.76683710 10.26311330
0.30222277 4.79093400 11.50027054
2.40289186 15.21856590 10.10152880
3.84610975 4.76585430 10.26305258
1.70622591 15.20693310 11.35429196
8.09410256 9.87216030 5.78267162
5.97052733 10.03646100 15.83501568
4.55344711 10.04157840 15.82363244
6.67326449 9.86718660 5.77374204
4.54745852 11.09170860 5.89766870
6.67575788 8.80338900 15.72505066
8.09512086 11.24959920 15.70125282
5.96907077 8.63973000 5.92099398
8.09661788 8.79521220 15.73865326
5.96697535 11.09517630 5.90045522
4.54912129 8.63700990 5.91580176
6.67577879 11.26436310 15.68099126
8.09120219 12.27711930 6.30712412
5.97192473 7.63485540 15.32132426
4.54940961 12.43621050 15.23633848
6.67478786 7.47970110 6.35435174
4.55332726 7.63776480 15.31652430
6.67074305 12.26759220 6.30429800
8.09352507 7.48200840 6.35801782
5.97430031 12.43149720 15.25063364
4.53753800 13.29550830 6.97852386
6.67806121 6.58794090 14.66098744
8.09401756 13.42143720 14.58921530
5.96976352 6.45505230 7.04544522
8.09688733 6.58570530 14.66422562
5.96106853 13.31173170 6.95828056
4.54897645 6.45456840 7.04395340
6.68495148 13.47578190 14.60565260
8.07794695 14.23250010 7.78365742
5.97300899 5.73368460 13.76616098
4.53842353 14.37047370 13.68173048
6.67523853 5.62765230 7.96556398
4.55262210 5.73368610 13.76556808
6.66602725 14.21012130 7.79693354
8.09437592 5.62743900 7.96617866
5.98686467 14.44941420 13.76368004
4.52213549 14.82367950 8.90344664
6.67805747 5.12019330 12.69326014
8.11114795 14.84646510 12.56314752
5.96987147 5.05064130 9.06041290
8.09730910 5.12100900 12.69389792
5.95215390 14.88664890 8.85437102
4.55059434 5.05156620 9.06000744
6.67041189 14.88531960 12.55835174
8.09510981 15.17196960 10.07007232
5.97158507 4.78832370 11.50015240
4.54445003 15.40235400 11.38546948
6.67610774 4.76507280 10.26388308
4.55238495 4.78818780 11.49970954
6.65324988 15.18398220 10.07700474
8.09639824 4.76521050 10.26454924
5.98013675 15.20027820 11.35222000
12.34020310 9.87264360 5.78636498
10.22195856 10.02366150 15.87005640
8.80219778 10.02328110 15.86896586
10.92009059 9.87535800 5.79244556
8.79746345 11.10255750 5.91535714
10.92794323 8.79444690 15.74476002
12.35198019 11.25201240 15.69862910
10.21688882 8.64697050 5.93706498
12.34981337 8.79546390 15.74282578
10.21596079 11.10509940 5.92431070
8.79862744 8.64525780 5.93449406
10.93078172 11.25055890 15.69939514
12.33989999 12.27344010 6.32085124
10.22230944 7.62604950 15.33809464
8.80375345 12.39653790 15.25931506
10.92292823 7.48397400 6.36095548
8.80222430 7.62668400 15.33572414
10.92101743 12.27907440 6.32643726
12.34140670 7.48309770 6.35884458
10.22879477 12.40015380 15.25390196
8.79224598 13.33981110 6.94616846
10.92843963 6.58567470 14.66756192
12.35492323 13.42521900 14.55399396
10.21912908 6.45717390 7.04948288
12.34789849 6.58648920 14.66680226
10.22123521 13.34533830 6.96142568
8.79895996 6.45666810 7.04907148
10.94056811 13.42327710 14.56269650
12.34367212 14.21654790 7.82771132
10.22313326 5.73399030 13.76958880
8.81314408 14.25659130 13.67042732
10.92511987 5.62813800 7.96701576
8.80243170 5.73358950 13.76874422
10.93055392 14.24784660 7.80220430
12.34412500 5.62865940 7.96662834
10.24179501 14.25583980 13.64496386
8.78266784 14.93835270 8.82627922
10.92787931 5.12283450 12.69497262
12.35177194 14.85210780 12.54343882
10.22013769 5.05078770 9.06182618
12.34734208 5.12324460 12.69476560
10.23141073 14.98225140 8.83045460
8.80094080 5.05038060 9.06155228
10.93930144 14.85262530 12.55330758
12.35718100 15.20579310 10.09190754
10.22173212 4.79087370 11.50176698
8.80569485 15.18007050 11.33551342
10.92630885 4.76682330 10.26531814
8.80260374 4.78992480 11.50123084
10.92686169 15.27726840 10.08009970
12.34650925 4.76747010 10.26512388
10.23160572 15.22643310 11.35649592
16.58895598 9.86479890 5.76234252
14.47642514 10.02858240 15.86083862
13.05685000 10.02678780 15.86536270
15.16796950 9.86773890 5.76855928
13.04417021 11.10124260 5.91332896
15.18130736 8.79856380 15.73606452
16.60154159 11.25795630 15.68162684
14.46446564 8.64164790 5.92316010
16.60159038 8.80098990 15.72970762
14.46249126 11.09792190 5.90381726
13.04531550 8.64449970 5.92983666
15.18202833 11.25525090 15.69018352
16.58758561 12.26110020 6.30565452
14.47502366 7.62978330 15.33303178
13.05833716 12.40504140 15.25223722
15.17182357 7.48029780 6.35162330
13.05432567 7.62904770 15.33531538
15.16854053 12.26585430 6.30864168
16.59113198 7.47902730 6.34858774
14.47726800 12.40756680 15.24837006
13.04684244 13.32237840 6.97032226
15.17963745 6.58798620 14.66462910
16.59597069 13.43602920 14.54490906
14.46841202 6.45696540 7.04626780
16.59875257 6.58830540 14.66280156
14.46707667 13.31315520 6.96878380
13.04787332 6.45719880 7.04799634
15.17850372 13.43082210 14.54767732
16.58866324 14.16754980 7.85550370
14.47334933 5.73514350 13.76858714
13.05572953 14.25550290 13.62795962
15.17467328 5.62987050 7.96546630
13.05273107 5.73536400 13.76944624
15.17306117 14.17714350 7.85033524
16.59399053 5.63035590 7.96453438
14.47152710 14.25821490 13.62998230
13.05480626 14.84626020 8.90251736
15.17765661 5.12325900 12.69424618
16.58822464 14.86174500 12.54626274
14.47010420 5.05330920 9.06127728
16.59726116 5.12224350 12.69353690
14.46917566 14.81491080 8.91246598
13.05085223 5.05233510 9.06187920
15.17383960 14.85150960 12.54281248
16.58760924 15.14796870 10.10901474
14.47145519 4.79218650 11.50114372
13.05349760 15.17170710 11.33835846
15.17600693 4.76866200 10.26451712
13.05242949 4.79220420 11.50174498
15.17545307 15.14496360 10.10622580
16.59618336 4.76856720 10.26381884
14.46664861 15.15806580 11.34279784
8.08000412 19.48894110 9.20809604
10.30838435 19.98358350 9.18412726
8.93538836 20.29932420 11.34218756
6.84765440 19.43213970 14.09041018
8.80067356 19.04664780 13.05438706
6.67058308 19.63586220 11.84964242
4.13354881 19.75330350 9.12297606
6.43201562 20.14456200 8.77718732
5.11823607 20.67718830 10.84639534
--------------------------------------------------------------------------------------------------------
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 1090616. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24873. 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 1713
Maximum index for augmentation-charges 1829 (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) : 0.7751572E+04 (-0.3404867E+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 = 209951.06735168
-Hartree energ DENC = -246990.59807292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.28243381
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.04228782
eigenvalues EBANDS = -6398.65442694
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7751.57246090 eV
energy without entropy = 7751.53017308 energy(sigma->0) = 7751.55836496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.8264135E+04 (-0.7876570E+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 = 209951.06735168
-Hartree energ DENC = -246990.59807292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.28243381
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.03086862
eigenvalues EBANDS = -14662.77817923
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.56271060 eV
energy without entropy = -512.59357922 energy(sigma->0) = -512.57300014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1539201E+04 (-0.1509874E+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 = 209951.06735168
-Hartree energ DENC = -246990.59807292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.28243381
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.17188108
eigenvalues EBANDS = -16202.11977706
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2051.76329597 eV
energy without entropy = -2051.93517705 energy(sigma->0) = -2051.82058966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.6614029E+02 (-0.6469144E+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 = 209951.06735168
-Hartree energ DENC = -246990.59807292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.28243381
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.07321424
eigenvalues EBANDS = -16268.16140009
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2117.90358584 eV
energy without entropy = -2117.97680008 energy(sigma->0) = -2117.92799059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.2099152E+01 (-0.2070048E+01)
number of electron 957.9999314 magnetization
augmentation part 61.4716375 magnetization
Broyden mixing:
rms(total) = 0.83498E+01 rms(broyden)= 0.83481E+01
rms(prec ) = 0.92303E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -246990.59807292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3252.28243381
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.07187431
eigenvalues EBANDS = -16270.25921233
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2120.00273801 eV
energy without entropy = -2120.07461232 energy(sigma->0) = -2120.02669611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.2320824E+03 (-0.3793399E+02)
number of electron 957.9999277 magnetization
augmentation part 81.5091054 magnetization
Broyden mixing:
rms(total) = 0.79388E+02 rms(broyden)= 0.79388E+02
rms(prec ) = 0.79784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0042
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -248446.55685623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3290.95486076
PAW double counting = 56046.73822572 -56098.79571895
entropy T*S EENTRO = -0.35121152
eigenvalues EBANDS = -15018.37731038
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2352.08512690 eV
energy without entropy = -2351.73391538 energy(sigma->0) = -2351.96805639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) :-0.1082090E+02 (-0.3224831E+02)
number of electron 957.9999283 magnetization
augmentation part 80.4478110 magnetization
Broyden mixing:
rms(total) = 0.15412E+03 rms(broyden)= 0.15411E+03
rms(prec ) = 0.15435E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0082
0.0119 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -248452.92186648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3292.57011888
PAW double counting = 57413.69006386 -57465.02616263
entropy T*S EENTRO = -0.23415510
eigenvalues EBANDS = -15025.28690914
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2362.90602690 eV
energy without entropy = -2362.67187180 energy(sigma->0) = -2362.82797520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) : 0.1164469E+02 (-0.5696414E+01)
number of electron 957.9999285 magnetization
augmentation part 80.1676356 magnetization
Broyden mixing:
rms(total) = 0.16886E+03 rms(broyden)= 0.16886E+03
rms(prec ) = 0.16907E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0290
0.0358 0.0358 0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -248457.95430954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3293.58548843
PAW double counting = 57489.07023339 -57539.86970230
entropy T*S EENTRO = -0.19478416
eigenvalues EBANDS = -15010.20115080
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2351.26134127 eV
energy without entropy = -2351.06655711 energy(sigma->0) = -2351.19641322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) : 0.6763220E+02 (-0.3614036E+00)
number of electron 957.9999287 magnetization
augmentation part 79.6833615 magnetization
Broyden mixing:
rms(total) = 0.16955E+03 rms(broyden)= 0.16955E+03
rms(prec ) = 0.16976E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1943
0.3537 0.3537 0.0185 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -248488.21186482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.09871442
PAW double counting = 57539.60937041 -57587.87309149
entropy T*S EENTRO = -0.14471942
eigenvalues EBANDS = -14917.41043698
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2283.62914417 eV
energy without entropy = -2283.48442476 energy(sigma->0) = -2283.58090437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) : 0.1966439E+03 (-0.1463183E+01)
number of electron 957.9999304 magnetization
augmentation part 79.6047131 magnetization
Broyden mixing:
rms(total) = 0.99859E+02 rms(broyden)= 0.99859E+02
rms(prec ) = 0.10001E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1942
0.4321 0.4321 0.0185 0.0495 0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -248434.72967102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3303.44631805
PAW double counting = 63606.39495018 -63644.23272670
entropy T*S EENTRO = -0.27739097
eigenvalues EBANDS = -14791.88958431
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2086.98522106 eV
energy without entropy = -2086.70783008 energy(sigma->0) = -2086.89275740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.8385427E+02 (-0.4821889E+01)
number of electron 957.9999307 magnetization
augmentation part 72.7073084 magnetization
Broyden mixing:
rms(total) = 0.68960E+01 rms(broyden)= 0.68943E+01
rms(prec ) = 0.71478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2929
0.8000 0.4230 0.4230 0.0185 0.0489 0.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -248482.14096314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3310.03127951
PAW double counting = 66159.90960335 -66188.50422891
entropy T*S EENTRO = 0.10918637
eigenvalues EBANDS = -14676.83871076
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2003.13094988 eV
energy without entropy = -2003.24013625 energy(sigma->0) = -2003.16734534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.5614951E+02 (-0.2269122E+02)
number of electron 957.9999345 magnetization
augmentation part 55.5173195 magnetization
Broyden mixing:
rms(total) = 0.83483E+01 rms(broyden)= 0.83468E+01
rms(prec ) = 0.10348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4689
2.0873 0.3822 0.3822 0.3193 0.0185 0.0489 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -248932.28557818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3335.65495412
PAW double counting = 80291.53564781 -80300.29700372
entropy T*S EENTRO = -0.04303482
eigenvalues EBANDS = -14328.14833353
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2059.28046461 eV
energy without entropy = -2059.23742979 energy(sigma->0) = -2059.26611967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.1017699E+03 (-0.1545905E+02)
number of electron 957.9999332 magnetization
augmentation part 66.6605168 magnetization
Broyden mixing:
rms(total) = 0.80096E+01 rms(broyden)= 0.80089E+01
rms(prec ) = 0.80422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4839
2.2404 0.3898 0.3898 0.4846 0.2556 0.0185 0.0489 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -249752.79881945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3365.21177282
PAW double counting = 117348.62424387 -117378.69620320
entropy T*S EENTRO = 0.04214603
eigenvalues EBANDS = -13414.19662789
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.51060411 eV
energy without entropy = -1957.55275014 energy(sigma->0) = -1957.52465279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) : 0.1106362E+00 (-0.2696985E+01)
number of electron 957.9999325 magnetization
augmentation part 65.6661631 magnetization
Broyden mixing:
rms(total) = 0.82605E+01 rms(broyden)= 0.82604E+01
rms(prec ) = 0.83079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.2375 0.3995 0.3995 0.4787 0.2665 0.2665 0.0185 0.0489 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -249878.39616650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.59375212
PAW double counting = 124336.44000944 -124368.43420295
entropy T*S EENTRO = -0.01527444
eigenvalues EBANDS = -13290.89096930
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1957.39996793 eV
energy without entropy = -1957.38469349 energy(sigma->0) = -1957.39487645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1031533E+01 (-0.7369757E+00)
number of electron 957.9999328 magnetization
augmentation part 65.7748511 magnetization
Broyden mixing:
rms(total) = 0.82179E+01 rms(broyden)= 0.82179E+01
rms(prec ) = 0.82457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4559
2.2169 0.4135 0.4135 0.4660 0.4660 0.3089 0.0185 0.0489 0.0439 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -249898.85328742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.64940640
PAW double counting = 124956.47696684 -124988.81694407
entropy T*S EENTRO = -0.03992498
eigenvalues EBANDS = -13269.08753532
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1956.36843484 eV
energy without entropy = -1956.32850986 energy(sigma->0) = -1956.35512651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.5515896E+00 (-0.3366578E+00)
number of electron 957.9999342 magnetization
augmentation part 65.8267437 magnetization
Broyden mixing:
rms(total) = 0.82027E+01 rms(broyden)= 0.82027E+01
rms(prec ) = 0.82465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
2.1575 1.0189 1.0189 0.3952 0.3952 0.3190 0.0185 0.2401 0.0489 0.0439
0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -249919.01312880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.28663710
PAW double counting = 125145.19089015 -125177.85012958
entropy T*S EENTRO = -0.03256344
eigenvalues EBANDS = -13248.80461360
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1956.92002446 eV
energy without entropy = -1956.88746103 energy(sigma->0) = -1956.90916999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.9356496E+00 (-0.1743574E+01)
number of electron 957.9999333 magnetization
augmentation part 67.1124528 magnetization
Broyden mixing:
rms(total) = 0.80439E+01 rms(broyden)= 0.80438E+01
rms(prec ) = 0.80666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.8386 1.8386 1.0669 0.3938 0.3938 0.3762 0.0185 0.0489 0.0439 0.2375
0.2375 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -249997.76246000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3368.51494438
PAW double counting = 125931.40826892 -125966.00191458
entropy T*S EENTRO = 0.12385259
eigenvalues EBANDS = -13166.56994992
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.98437490 eV
energy without entropy = -1956.10822749 energy(sigma->0) = -1956.02565910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.7830024E+00 (-0.4593827E+00)
number of electron 957.9999325 magnetization
augmentation part 68.0754733 magnetization
Broyden mixing:
rms(total) = 0.78427E+01 rms(broyden)= 0.78426E+01
rms(prec ) = 0.78660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5589
2.0891 2.0891 0.8945 0.3939 0.3939 0.4426 0.0185 0.2645 0.2645 0.0439
0.0489 0.1916 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -250076.18915370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3368.42421157
PAW double counting = 125669.94299975 -125705.35885470
entropy T*S EENTRO = -0.09970116
eigenvalues EBANDS = -13086.22375795
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.20137248 eV
energy without entropy = -1955.10167132 energy(sigma->0) = -1955.16813876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) :-0.6062928E+00 (-0.2327845E+00)
number of electron 957.9999333 magnetization
augmentation part 68.3941452 magnetization
Broyden mixing:
rms(total) = 0.76594E+01 rms(broyden)= 0.76594E+01
rms(prec ) = 0.76931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
2.0975 2.0975 0.9111 0.3952 0.3952 0.3851 0.3507 0.3507 0.0185 0.0489
0.0439 0.2274 0.1912 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -250130.98195518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3368.72546437
PAW double counting = 124471.23163361 -124506.42519000
entropy T*S EENTRO = -0.08520563
eigenvalues EBANDS = -13032.57529616
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.80766528 eV
energy without entropy = -1955.72245965 energy(sigma->0) = -1955.77926341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.3382379E+00 (-0.2159903E+00)
number of electron 957.9999326 magnetization
augmentation part 68.5669656 magnetization
Broyden mixing:
rms(total) = 0.74769E+01 rms(broyden)= 0.74769E+01
rms(prec ) = 0.75168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
2.0036 2.0036 0.9870 0.6412 0.6412 0.3969 0.3969 0.3565 0.0185 0.0489
0.0439 0.2373 0.2251 0.1665 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 209951.06735168
-Hartree energ DENC = -250176.83118300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3369.36890434
PAW double counting = 123374.78556358 -123409.90439398
entropy T*S EENTRO = 0.06060316
eigenvalues EBANDS = -12987.92828098
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1956.14590317 eV
energy without entropy = -1956.20650633 energy(sigma->0) = -1956.16610422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------