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 23:27:41
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 0.322 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.327 0.723- 3 1.42 6 1.42 12 1.42
3 0.017 0.327 0.723- 2 1.42 163 1.42 165 1.42
4 0.142 0.322 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.363 0.268- 10 1.42 157 1.42 169 1.42
6 0.142 0.286 0.717- 9 1.42 14 1.42 2 1.42
7 0.226 0.368 0.715- 12 1.42 67 1.42 55 1.42
8 0.101 0.281 0.270- 11 1.42 4 1.42 16 1.42
9 0.226 0.286 0.717- 6 1.42 55 1.42 69 1.42
10 0.101 0.363 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.281 0.270- 8 1.42 157 1.42 175 1.42
12 0.142 0.368 0.715- 7 1.42 20 1.42 2 1.42
13 0.226 0.402 0.287- 18 1.42 73 1.42 57 1.42
14 0.101 0.247 0.698- 17 1.42 6 1.42 22 1.42
15 0.017 0.406 0.695- 20 1.42 179 1.42 163 1.42
16 0.142 0.242 0.290- 19 1.42 24 1.42 8 1.42
17 0.017 0.247 0.698- 14 1.42 165 1.42 181 1.42
18 0.142 0.402 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.242 0.290- 16 1.42 63 1.42 79 1.42
20 0.101 0.406 0.695- 15 1.42 12 1.42 28 1.42
21 0.017 0.436 0.317- 26 1.42 169 1.42 185 1.42
22 0.142 0.212 0.668- 25 1.42 30 1.42 14 1.42
23 0.226 0.440 0.664- 28 1.42 83 1.42 67 1.42
24 0.101 0.208 0.321- 27 1.42 16 1.42 32 1.42
25 0.226 0.212 0.668- 22 1.42 85 1.42 69 1.42
26 0.101 0.436 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.208 0.321- 24 1.42 191 1.42 175 1.42
28 0.142 0.440 0.664- 23 1.42 36 1.42 20 1.42
29 0.225 0.465 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.184 0.627- 33 1.42 38 1.42 22 1.42
31 0.017 0.468 0.622- 36 1.42 195 1.42 179 1.42
32 0.142 0.181 0.363- 35 1.42 40 1.42 24 1.42
33 0.017 0.184 0.627- 30 1.42 197 1.42 181 1.42
34 0.142 0.465 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.181 0.363- 32 1.42 79 1.42 95 1.42
36 0.101 0.468 0.622- 31 1.42 28 1.42 44 1.42
37 0.017 0.485 0.407- 42 1.42 185 1.42 201 1.42
38 0.142 0.164 0.578- 41 1.42 30 1.42 46 1.42
39 0.226 0.487 0.572- 44 1.42 83 1.42 99 1.43
40 0.101 0.162 0.413- 43 1.42 48 1.42 32 1.42
41 0.226 0.164 0.578- 38 1.42 85 1.42 101 1.42
42 0.100 0.485 0.407- 37 1.42 34 1.42 50 1.42
43 0.017 0.162 0.413- 40 1.42 207 1.42 191 1.42
44 0.142 0.487 0.572- 39 1.42 36 1.42 52 1.42
45 0.226 0.496 0.461- 50 1.42 89 1.43 99 1.43
46 0.101 0.153 0.524- 49 1.42 48 1.42 38 1.42
47 0.017 0.497 0.517- 52 1.42 195 1.42 201 1.42
48 0.142 0.152 0.468- 51 1.42 46 1.42 40 1.42
49 0.017 0.153 0.524- 46 1.42 207 1.42 197 1.42
50 0.142 0.496 0.461- 45 1.42 42 1.42 52 1.43
51 0.226 0.152 0.468- 48 1.42 95 1.42 101 1.42
52 0.100 0.497 0.517- 47 1.42 44 1.42 50 1.43
53 0.476 0.322 0.262- 56 1.42 115 1.42 109 1.42
54 0.351 0.327 0.723- 55 1.42 64 1.42 58 1.42
55 0.267 0.327 0.723- 54 1.42 9 1.42 7 1.42
56 0.392 0.322 0.262- 53 1.42 60 1.42 62 1.42
57 0.267 0.363 0.268- 62 1.42 1 1.42 13 1.42
58 0.392 0.286 0.717- 61 1.42 66 1.42 54 1.42
59 0.476 0.368 0.716- 64 1.42 119 1.42 107 1.42
60 0.351 0.281 0.270- 63 1.42 56 1.42 68 1.42
61 0.476 0.286 0.717- 58 1.42 107 1.42 121 1.42
62 0.351 0.363 0.268- 57 1.42 56 1.42 70 1.42
63 0.267 0.281 0.270- 60 1.42 1 1.42 19 1.42
64 0.392 0.368 0.716- 59 1.42 54 1.42 72 1.42
65 0.476 0.402 0.287- 70 1.42 125 1.42 109 1.42
66 0.351 0.247 0.698- 69 1.42 58 1.42 74 1.42
67 0.267 0.406 0.695- 72 1.42 7 1.42 23 1.42
68 0.392 0.242 0.290- 71 1.42 76 1.42 60 1.42
69 0.267 0.247 0.698- 66 1.42 9 1.42 25 1.42
70 0.392 0.402 0.287- 65 1.42 78 1.42 62 1.42
71 0.476 0.242 0.290- 68 1.42 115 1.42 131 1.42
72 0.351 0.406 0.696- 67 1.42 80 1.42 64 1.42
73 0.267 0.436 0.317- 78 1.42 13 1.42 29 1.42
74 0.392 0.212 0.668- 77 1.42 82 1.42 66 1.42
75 0.476 0.440 0.664- 80 1.42 119 1.42 135 1.43
76 0.351 0.208 0.321- 79 1.42 68 1.42 84 1.42
77 0.476 0.212 0.668- 74 1.42 137 1.42 121 1.42
78 0.351 0.436 0.317- 73 1.42 86 1.42 70 1.42
79 0.267 0.208 0.321- 76 1.42 19 1.42 35 1.42
80 0.392 0.440 0.664- 75 1.42 72 1.42 88 1.43
81 0.476 0.465 0.357- 86 1.42 125 1.42 141 1.43
82 0.351 0.184 0.627- 85 1.42 90 1.42 74 1.42
83 0.267 0.468 0.622- 39 1.42 23 1.42 88 1.42
84 0.392 0.181 0.363- 87 1.42 92 1.42 76 1.42
85 0.267 0.184 0.627- 82 1.42 25 1.42 41 1.42
86 0.392 0.465 0.357- 81 1.42 78 1.42 94 1.43
87 0.476 0.181 0.363- 84 1.42 131 1.42 147 1.42
88 0.351 0.469 0.622- 83 1.42 96 1.43 80 1.43
89 0.267 0.485 0.407- 94 1.42 29 1.42 45 1.43
90 0.392 0.164 0.578- 93 1.42 82 1.42 98 1.42
91 0.476 0.487 0.572- 96 1.42 135 1.43 151 1.43
92 0.351 0.162 0.413- 95 1.42 84 1.42 100 1.42
93 0.476 0.164 0.578- 90 1.42 137 1.42 153 1.42
94 0.350 0.485 0.406- 89 1.42 102 1.43 86 1.43
95 0.267 0.162 0.413- 92 1.42 51 1.42 35 1.42
96 0.392 0.487 0.572- 91 1.42 104 1.42 88 1.43
97 0.476 0.496 0.461- 102 1.42 141 1.43 151 1.43
98 0.351 0.153 0.524- 101 1.42 100 1.42 90 1.42
99 0.267 0.498 0.517- 104 1.42 39 1.43 45 1.43
100 0.392 0.152 0.468- 103 1.42 98 1.42 92 1.42
101 0.267 0.153 0.524- 98 1.42 41 1.42 51 1.42
102 0.392 0.496 0.461- 97 1.42 94 1.43 104 1.43
103 0.476 0.152 0.468- 100 1.42 147 1.42 153 1.42
104 0.351 0.497 0.517- 99 1.42 96 1.42 102 1.43
105 0.726 0.322 0.262- 108 1.42 161 1.42 167 1.42
106 0.601 0.327 0.723- 107 1.42 110 1.42 116 1.42
107 0.517 0.327 0.723- 106 1.42 61 1.42 59 1.42
108 0.642 0.322 0.262- 105 1.42 112 1.42 114 1.42
109 0.517 0.363 0.268- 114 1.42 53 1.42 65 1.42
110 0.642 0.286 0.717- 113 1.42 106 1.42 118 1.42
111 0.726 0.368 0.716- 116 1.42 159 1.42 171 1.42
112 0.601 0.281 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.286 0.717- 110 1.42 173 1.42 159 1.42
114 0.601 0.363 0.268- 109 1.42 108 1.42 122 1.42
115 0.517 0.281 0.270- 112 1.42 53 1.42 71 1.42
116 0.642 0.368 0.716- 111 1.42 124 1.42 106 1.42
117 0.726 0.402 0.287- 122 1.42 177 1.42 161 1.42
118 0.601 0.247 0.699- 121 1.42 110 1.42 126 1.42
119 0.517 0.406 0.696- 124 1.42 75 1.42 59 1.42
120 0.642 0.242 0.290- 123 1.42 128 1.42 112 1.42
121 0.517 0.247 0.699- 118 1.42 61 1.42 77 1.42
122 0.642 0.402 0.287- 117 1.42 130 1.42 114 1.42
123 0.726 0.242 0.290- 120 1.42 167 1.42 183 1.42
124 0.601 0.406 0.696- 119 1.42 116 1.42 132 1.42
125 0.517 0.437 0.317- 130 1.42 81 1.42 65 1.42
126 0.642 0.212 0.668- 129 1.42 134 1.42 118 1.42
127 0.726 0.440 0.664- 132 1.42 171 1.42 187 1.42
128 0.601 0.208 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.212 0.668- 126 1.42 189 1.42 173 1.42
130 0.601 0.437 0.317- 125 1.42 138 1.42 122 1.42
131 0.517 0.208 0.321- 128 1.42 71 1.42 87 1.42
132 0.642 0.440 0.664- 127 1.42 140 1.42 124 1.42
133 0.726 0.465 0.358- 138 1.42 177 1.42 193 1.42
134 0.601 0.184 0.627- 137 1.42 142 1.42 126 1.42
135 0.517 0.468 0.622- 140 1.42 75 1.43 91 1.43
136 0.642 0.181 0.363- 139 1.42 144 1.42 128 1.42
137 0.517 0.184 0.627- 134 1.42 93 1.42 77 1.42
138 0.642 0.465 0.357- 133 1.42 130 1.42 146 1.43
139 0.726 0.181 0.363- 136 1.42 183 1.42 199 1.42
140 0.601 0.468 0.622- 135 1.42 132 1.42 148 1.42
141 0.517 0.486 0.406- 146 1.42 97 1.43 81 1.43
142 0.642 0.164 0.578- 145 1.42 134 1.42 150 1.42
143 0.726 0.487 0.572- 148 1.42 187 1.42 203 1.42
144 0.601 0.162 0.413- 147 1.42 136 1.42 152 1.42
145 0.726 0.164 0.578- 142 1.42 189 1.42 205 1.42
146 0.601 0.486 0.406- 141 1.42 138 1.43 154 1.43
147 0.517 0.162 0.413- 144 1.42 103 1.42 87 1.42
148 0.642 0.487 0.572- 143 1.42 140 1.42 156 1.43
149 0.726 0.496 0.461- 154 1.42 193 1.42 203 1.42
150 0.601 0.153 0.524- 153 1.42 152 1.42 142 1.42
151 0.517 0.497 0.517- 156 1.42 91 1.43 97 1.43
152 0.642 0.152 0.468- 155 1.42 150 1.42 144 1.42
153 0.517 0.153 0.524- 150 1.42 103 1.42 93 1.42
154 0.642 0.497 0.461- 149 1.42 156 1.43 146 1.43
155 0.726 0.152 0.468- 152 1.42 199 1.42 205 1.42
156 0.601 0.497 0.517- 151 1.42 148 1.43 154 1.43
157 0.976 0.322 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.327 0.723- 159 1.42 162 1.42 168 1.42
159 0.767 0.327 0.723- 158 1.42 111 1.42 113 1.42
160 0.892 0.322 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.363 0.268- 166 1.42 105 1.42 117 1.42
162 0.892 0.286 0.717- 165 1.42 158 1.42 170 1.42
163 0.976 0.368 0.716- 168 1.42 3 1.42 15 1.42
164 0.851 0.281 0.270- 167 1.42 160 1.42 172 1.42
165 0.976 0.286 0.717- 162 1.42 17 1.42 3 1.42
166 0.851 0.363 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.281 0.270- 164 1.42 105 1.42 123 1.42
168 0.892 0.368 0.716- 163 1.42 176 1.42 158 1.42
169 0.976 0.402 0.287- 174 1.42 21 1.42 5 1.42
170 0.851 0.247 0.698- 173 1.42 162 1.42 178 1.42
171 0.767 0.406 0.696- 176 1.42 127 1.42 111 1.42
172 0.892 0.242 0.290- 175 1.42 180 1.42 164 1.42
173 0.767 0.247 0.699- 170 1.42 113 1.42 129 1.42
174 0.892 0.402 0.287- 169 1.42 166 1.42 182 1.42
175 0.976 0.242 0.290- 172 1.42 11 1.42 27 1.42
176 0.851 0.406 0.696- 171 1.42 168 1.42 184 1.42
177 0.767 0.436 0.317- 182 1.42 117 1.42 133 1.42
178 0.892 0.212 0.668- 181 1.42 186 1.42 170 1.42
179 0.976 0.440 0.664- 184 1.42 15 1.42 31 1.42
180 0.851 0.208 0.321- 183 1.42 172 1.42 188 1.42
181 0.976 0.212 0.668- 178 1.42 17 1.42 33 1.42
182 0.851 0.436 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.208 0.321- 180 1.42 123 1.42 139 1.42
184 0.892 0.440 0.664- 179 1.42 176 1.42 192 1.42
185 0.976 0.465 0.358- 190 1.42 21 1.42 37 1.42
186 0.851 0.184 0.627- 189 1.42 194 1.42 178 1.42
187 0.767 0.468 0.622- 192 1.42 143 1.42 127 1.42
188 0.892 0.181 0.363- 191 1.42 196 1.42 180 1.42
189 0.767 0.184 0.627- 186 1.42 145 1.42 129 1.42
190 0.892 0.465 0.358- 185 1.42 182 1.42 198 1.42
191 0.976 0.181 0.363- 188 1.42 27 1.42 43 1.42
192 0.851 0.468 0.622- 187 1.42 184 1.42 200 1.42
193 0.767 0.485 0.407- 198 1.42 149 1.42 133 1.42
194 0.892 0.164 0.578- 197 1.42 186 1.42 202 1.42
195 0.976 0.487 0.572- 200 1.42 31 1.42 47 1.42
196 0.851 0.162 0.413- 199 1.42 188 1.42 204 1.42
197 0.976 0.164 0.578- 194 1.42 33 1.42 49 1.42
198 0.851 0.485 0.407- 193 1.42 206 1.42 190 1.42
199 0.767 0.162 0.413- 196 1.42 155 1.42 139 1.42
200 0.892 0.487 0.572- 195 1.42 192 1.42 208 1.42
201 0.976 0.496 0.461- 206 1.42 37 1.42 47 1.42
202 0.851 0.153 0.524- 205 1.42 204 1.42 194 1.42
203 0.767 0.497 0.517- 208 1.42 149 1.42 143 1.42
204 0.892 0.152 0.468- 207 1.42 202 1.42 196 1.42
205 0.767 0.153 0.524- 202 1.42 155 1.42 145 1.42
206 0.892 0.496 0.461- 201 1.42 198 1.42 208 1.42
207 0.976 0.152 0.468- 204 1.42 43 1.42 49 1.42
208 0.851 0.497 0.517- 203 1.42 200 1.42 206 1.42
209 0.455 0.799 0.409- 216 2.17 210 2.45 214 2.50 215 2.55 213 2.68 211 2.96
210 0.576 0.842 0.415- 209 2.45 211 2.53 213 2.59 216 2.73
211 0.482 0.876 0.491- 213 2.27 214 2.41 210 2.53 217 2.59 212 2.61 216 2.69 209 2.96
212 0.447 0.836 0.593- 214 2.27 213 2.38 211 2.61
213 0.530 0.807 0.516- 211 2.27 212 2.38 214 2.52 210 2.59 209 2.68
214 0.384 0.818 0.506- 212 2.27 217 2.30 211 2.41 209 2.50 213 2.52 215 2.78
215 0.311 0.821 0.392- 217 2.36 216 2.45 209 2.55 214 2.78
216 0.429 0.866 0.377- 209 2.17 217 2.43 215 2.45 211 2.69 210 2.73
217 0.336 0.881 0.458- 214 2.30 215 2.36 216 2.43 211 2.59
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)
0.225671640 0.321749470 0.262300290
0.100695810 0.327002590 0.722832080
0.017162050 0.326987580 0.722894610
0.142116730 0.321740270 0.262285880
0.017082580 0.362756030 0.268028500
0.142152260 0.286000080 0.717006080
0.225669690 0.367920070 0.715431510
0.100668570 0.280876140 0.269597250
0.225693530 0.286013000 0.716978110
0.100634060 0.362747090 0.268035490
0.017116920 0.280879340 0.269606380
0.142121750 0.367886350 0.715467540
0.225598410 0.401668100 0.286618360
0.100700450 0.247098020 0.698427660
0.017115040 0.406352700 0.695439580
0.142141360 0.242344180 0.289612280
0.017157830 0.247085160 0.698457700
0.142053120 0.401659970 0.286618610
0.225682570 0.242349070 0.289621480
0.100655510 0.406375190 0.695399400
0.017042070 0.436324330 0.317032100
0.142156090 0.212451310 0.667941790
0.225615340 0.440499820 0.663657930
0.100688790 0.208334990 0.321395170
0.225687820 0.212448390 0.667941140
0.100567560 0.436289370 0.317091810
0.017138080 0.208334950 0.321400720
0.142087390 0.440374510 0.663552120
0.225486250 0.464661040 0.357849880
0.100699930 0.184082170 0.627149750
0.017065570 0.467742540 0.621586270
0.142145380 0.180879090 0.363351380
0.017153760 0.184084250 0.627161140
0.141976400 0.464649740 0.357881840
0.225681900 0.180878390 0.363352240
0.100591970 0.467791180 0.621581350
0.017014900 0.485063360 0.406706880
0.142161940 0.163741630 0.578254610
0.225558790 0.487332740 0.572104880
0.100683600 0.161705360 0.413132740
0.225695910 0.163734770 0.578255680
0.100495920 0.485086870 0.406707350
0.017152270 0.161708360 0.413138350
0.142065500 0.487081590 0.571883740
0.225506710 0.496408700 0.460867150
0.100694170 0.152820740 0.524028500
0.017042990 0.496624270 0.517186790
0.142156410 0.152122090 0.467816270
0.017165830 0.152827130 0.524038950
0.141895000 0.496297510 0.460891250
0.225690780 0.152112880 0.467819160
0.100499410 0.496759230 0.517215440
0.475684450 0.321794130 0.262428540
0.350659690 0.326992330 0.722839750
0.267131170 0.327016700 0.722767860
0.392135650 0.321771420 0.262374980
0.267120210 0.362756500 0.268061720
0.392121620 0.285978770 0.717079640
0.475632680 0.367807520 0.715710700
0.350691150 0.280897040 0.269657920
0.475670950 0.285940310 0.717159740
0.350667820 0.362773650 0.268076250
0.267145260 0.280882200 0.269624920
0.392098930 0.367876580 0.715587280
0.475634410 0.401775210 0.286568670
0.350676910 0.247087100 0.698435560
0.267081730 0.406450900 0.695443390
0.392152870 0.242364080 0.289665110
0.267139800 0.247102570 0.698408260
0.392085340 0.401736250 0.286556250
0.475684150 0.242374960 0.289688640
0.350669030 0.406428280 0.695528630
0.267011560 0.436316580 0.317064650
0.392150560 0.212430570 0.667969680
0.475611260 0.440218610 0.663837830
0.350694170 0.208341970 0.321416530
0.475680120 0.212415530 0.667995510
0.350583530 0.436398050 0.316934480
0.267147970 0.208336960 0.321406750
0.392167980 0.440475390 0.663951270
0.475502870 0.465052700 0.357316010
0.350693390 0.184069000 0.627160280
0.266986470 0.468197160 0.621914100
0.392154120 0.180878660 0.363366540
0.267148280 0.184074700 0.627157790
0.392031660 0.464950900 0.357401810
0.475682510 0.180883460 0.363375400
0.350760320 0.468570520 0.622440430
0.266854050 0.485191860 0.406591460
0.392173280 0.163728880 0.578266780
0.475743020 0.486835720 0.571930370
0.350683730 0.161698540 0.413140690
0.475696300 0.163728290 0.578274350
0.350478330 0.485497620 0.406268670
0.267154840 0.161700180 0.413136720
0.392038280 0.487016420 0.571895610
0.475613000 0.496101220 0.460685430
0.350695310 0.152803200 0.524039540
0.267032560 0.497699370 0.517417260
0.392165100 0.152113570 0.467827140
0.267170900 0.152804170 0.524038240
0.391895830 0.496154790 0.460727020
0.475693400 0.152112130 0.467835880
0.350698820 0.496741730 0.517199270
0.725649530 0.321786320 0.262449190
0.600664640 0.326933920 0.723037940
0.517118410 0.326931160 0.723041150
0.642111280 0.321808370 0.262488400
0.517116040 0.362811070 0.268165030
0.642136800 0.285943750 0.717185630
0.725687840 0.367825520 0.715685410
0.600672130 0.280927890 0.269757700
0.725696460 0.285947180 0.717171270
0.600653690 0.362815860 0.268222100
0.517135420 0.280923760 0.269740900
0.642139960 0.367819200 0.715690950
0.725619040 0.401746320 0.286662680
0.600683000 0.247046230 0.698530280
0.517119700 0.406262010 0.695574450
0.642134360 0.242379340 0.289705560
0.517133910 0.247046200 0.698525270
0.642089650 0.401781590 0.286700020
0.725666890 0.242371980 0.289692340
0.600704530 0.406286860 0.695546490
0.517053180 0.436528320 0.316855110
0.642150960 0.212421150 0.668003810
0.725705890 0.440254970 0.663626180
0.600688730 0.208352280 0.321447620
0.725690440 0.212428180 0.668000040
0.600664220 0.436549800 0.316957960
0.517146250 0.208353190 0.321446470
0.642212910 0.440241440 0.663681630
0.725630700 0.464954390 0.357618690
0.600697850 0.184064390 0.627186130
0.517188290 0.467663930 0.621837960
0.642144750 0.180879770 0.363378910
0.517150520 0.184060460 0.627186310
0.642156390 0.465109590 0.357448790
0.725679330 0.180881260 0.363374230
0.600801300 0.467670610 0.621682250
0.516941000 0.485740880 0.406091990
0.642168710 0.163735210 0.578281770
0.725667010 0.486878780 0.571816730
0.600687360 0.161703910 0.413155440
0.725700120 0.163744540 0.578276560
0.600725160 0.485941390 0.406124010
0.517157300 0.161703120 0.413154390
0.642194750 0.486879610 0.571874920
0.725716050 0.496245840 0.460840110
0.600701190 0.152810380 0.524053600
0.517120430 0.496653860 0.517094730
0.642164480 0.152122990 0.467836680
0.517171450 0.152805050 0.524054260
0.642095020 0.496590170 0.460754750
0.725696830 0.152121840 0.467837500
0.600711400 0.496874600 0.517234190
0.975640280 0.321749700 0.262298010
0.850701880 0.326962690 0.722984410
0.767155190 0.326958060 0.723007630
0.892094240 0.321765180 0.262337610
0.767089560 0.362795600 0.268154490
0.892162870 0.285967280 0.717136860
0.975681840 0.367851920 0.715587720
0.850651960 0.280895130 0.269665000
0.975707040 0.285974220 0.717102570
0.850626030 0.362774520 0.268089510
0.767111500 0.280913550 0.269709400
0.892146780 0.367845050 0.715637600
0.975601200 0.401688580 0.286559900
0.850700160 0.247069530 0.698497290
0.767153940 0.406315240 0.695538260
0.892129690 0.242356480 0.289642240
0.767147750 0.247067910 0.698511940
0.892063460 0.401712780 0.286579900
0.975663220 0.242351770 0.289622890
0.850691900 0.406324160 0.695515490
0.767088740 0.436427430 0.317018420
0.892164910 0.212439340 0.667981740
0.975633120 0.440296540 0.663566390
0.850680700 0.208340840 0.321417850
0.975693680 0.212443940 0.667975650
0.850627540 0.436386640 0.317008270
0.767130160 0.208343400 0.321432280
0.892114100 0.440276690 0.663585660
0.975589440 0.464723870 0.357787030
0.850698410 0.184083090 0.627170780
0.767130420 0.467676150 0.621580170
0.892141810 0.180877430 0.363361230
0.767154410 0.184076650 0.627182650
0.892089000 0.464766460 0.357759440
0.975672530 0.180881740 0.363356120
0.850634200 0.467685200 0.621592560
0.767129380 0.485279240 0.406598490
0.892168430 0.163754150 0.578266140
0.975559060 0.486907240 0.571827240
0.850686860 0.161707270 0.413141970
0.975696430 0.163752950 0.578259580
0.850618430 0.485130280 0.406659950
0.767151100 0.161703050 0.413153490
0.892071450 0.486866710 0.571805480
0.975550050 0.495959220 0.460943360
0.850696880 0.152829990 0.524043040
0.767104850 0.496611180 0.517120550
0.892160330 0.152135060 0.467828040
0.767170650 0.152825670 0.524050120
0.892083200 0.495945050 0.460924750
0.975692050 0.152132750 0.467823210
0.850585950 0.496538850 0.517147170
0.454547840 0.798992790 0.409347240
0.576410960 0.842131910 0.414773550
0.481974500 0.875540180 0.491369230
0.446673910 0.836159030 0.593383020
0.529780420 0.807056090 0.515980380
0.383550640 0.818455140 0.505523340
0.311146250 0.820689040 0.392117130
0.429384460 0.865874330 0.376934530
0.336140660 0.881295750 0.457796640
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)
0.22567164 0.32174947 0.26230029
0.10069581 0.32700259 0.72283208
0.01716205 0.32698758 0.72289461
0.14211673 0.32174027 0.26228588
0.01708258 0.36275603 0.26802850
0.14215226 0.28600008 0.71700608
0.22566969 0.36792007 0.71543151
0.10066857 0.28087614 0.26959725
0.22569353 0.28601300 0.71697811
0.10063406 0.36274709 0.26803549
0.01711692 0.28087934 0.26960638
0.14212175 0.36788635 0.71546754
0.22559841 0.40166810 0.28661836
0.10070045 0.24709802 0.69842766
0.01711504 0.40635270 0.69543958
0.14214136 0.24234418 0.28961228
0.01715783 0.24708516 0.69845770
0.14205312 0.40165997 0.28661861
0.22568257 0.24234907 0.28962148
0.10065551 0.40637519 0.69539940
0.01704207 0.43632433 0.31703210
0.14215609 0.21245131 0.66794179
0.22561534 0.44049982 0.66365793
0.10068879 0.20833499 0.32139517
0.22568782 0.21244839 0.66794114
0.10056756 0.43628937 0.31709181
0.01713808 0.20833495 0.32140072
0.14208739 0.44037451 0.66355212
0.22548625 0.46466104 0.35784988
0.10069993 0.18408217 0.62714975
0.01706557 0.46774254 0.62158627
0.14214538 0.18087909 0.36335138
0.01715376 0.18408425 0.62716114
0.14197640 0.46464974 0.35788184
0.22568190 0.18087839 0.36335224
0.10059197 0.46779118 0.62158135
0.01701490 0.48506336 0.40670688
0.14216194 0.16374163 0.57825461
0.22555879 0.48733274 0.57210488
0.10068360 0.16170536 0.41313274
0.22569591 0.16373477 0.57825568
0.10049592 0.48508687 0.40670735
0.01715227 0.16170836 0.41313835
0.14206550 0.48708159 0.57188374
0.22550671 0.49640870 0.46086715
0.10069417 0.15282074 0.52402850
0.01704299 0.49662427 0.51718679
0.14215641 0.15212209 0.46781627
0.01716583 0.15282713 0.52403895
0.14189500 0.49629751 0.46089125
0.22569078 0.15211288 0.46781916
0.10049941 0.49675923 0.51721544
0.47568445 0.32179413 0.26242854
0.35065969 0.32699233 0.72283975
0.26713117 0.32701670 0.72276786
0.39213565 0.32177142 0.26237498
0.26712021 0.36275650 0.26806172
0.39212162 0.28597877 0.71707964
0.47563268 0.36780752 0.71571070
0.35069115 0.28089704 0.26965792
0.47567095 0.28594031 0.71715974
0.35066782 0.36277365 0.26807625
0.26714526 0.28088220 0.26962492
0.39209893 0.36787658 0.71558728
0.47563441 0.40177521 0.28656867
0.35067691 0.24708710 0.69843556
0.26708173 0.40645090 0.69544339
0.39215287 0.24236408 0.28966511
0.26713980 0.24710257 0.69840826
0.39208534 0.40173625 0.28655625
0.47568415 0.24237496 0.28968864
0.35066903 0.40642828 0.69552863
0.26701156 0.43631658 0.31706465
0.39215056 0.21243057 0.66796968
0.47561126 0.44021861 0.66383783
0.35069417 0.20834197 0.32141653
0.47568012 0.21241553 0.66799551
0.35058353 0.43639805 0.31693448
0.26714797 0.20833696 0.32140675
0.39216798 0.44047539 0.66395127
0.47550287 0.46505270 0.35731601
0.35069339 0.18406900 0.62716028
0.26698647 0.46819716 0.62191410
0.39215412 0.18087866 0.36336654
0.26714828 0.18407470 0.62715779
0.39203166 0.46495090 0.35740181
0.47568251 0.18088346 0.36337540
0.35076032 0.46857052 0.62244043
0.26685405 0.48519186 0.40659146
0.39217328 0.16372888 0.57826678
0.47574302 0.48683572 0.57193037
0.35068373 0.16169854 0.41314069
0.47569630 0.16372829 0.57827435
0.35047833 0.48549762 0.40626867
0.26715484 0.16170018 0.41313672
0.39203828 0.48701642 0.57189561
0.47561300 0.49610122 0.46068543
0.35069531 0.15280320 0.52403954
0.26703256 0.49769937 0.51741726
0.39216510 0.15211357 0.46782714
0.26717090 0.15280417 0.52403824
0.39189583 0.49615479 0.46072702
0.47569340 0.15211213 0.46783588
0.35069882 0.49674173 0.51719927
0.72564953 0.32178632 0.26244919
0.60066464 0.32693392 0.72303794
0.51711841 0.32693116 0.72304115
0.64211128 0.32180837 0.26248840
0.51711604 0.36281107 0.26816503
0.64213680 0.28594375 0.71718563
0.72568784 0.36782552 0.71568541
0.60067213 0.28092789 0.26975770
0.72569646 0.28594718 0.71717127
0.60065369 0.36281586 0.26822210
0.51713542 0.28092376 0.26974090
0.64213996 0.36781920 0.71569095
0.72561904 0.40174632 0.28666268
0.60068300 0.24704623 0.69853028
0.51711970 0.40626201 0.69557445
0.64213436 0.24237934 0.28970556
0.51713391 0.24704620 0.69852527
0.64208965 0.40178159 0.28670002
0.72566689 0.24237198 0.28969234
0.60070453 0.40628686 0.69554649
0.51705318 0.43652832 0.31685511
0.64215096 0.21242115 0.66800381
0.72570589 0.44025497 0.66362618
0.60068873 0.20835228 0.32144762
0.72569044 0.21242818 0.66800004
0.60066422 0.43654980 0.31695796
0.51714625 0.20835319 0.32144647
0.64221291 0.44024144 0.66368163
0.72563070 0.46495439 0.35761869
0.60069785 0.18406439 0.62718613
0.51718829 0.46766393 0.62183796
0.64214475 0.18087977 0.36337891
0.51715052 0.18406046 0.62718631
0.64215639 0.46510959 0.35744879
0.72567933 0.18088126 0.36337423
0.60080130 0.46767061 0.62168225
0.51694100 0.48574088 0.40609199
0.64216871 0.16373521 0.57828177
0.72566701 0.48687878 0.57181673
0.60068736 0.16170391 0.41315544
0.72570012 0.16374454 0.57827656
0.60072516 0.48594139 0.40612401
0.51715730 0.16170312 0.41315439
0.64219475 0.48687961 0.57187492
0.72571605 0.49624584 0.46084011
0.60070119 0.15281038 0.52405360
0.51712043 0.49665386 0.51709473
0.64216448 0.15212299 0.46783668
0.51717145 0.15280505 0.52405426
0.64209502 0.49659017 0.46075475
0.72569683 0.15212184 0.46783750
0.60071140 0.49687460 0.51723419
0.97564028 0.32174970 0.26229801
0.85070188 0.32696269 0.72298441
0.76715519 0.32695806 0.72300763
0.89209424 0.32176518 0.26233761
0.76708956 0.36279560 0.26815449
0.89216287 0.28596728 0.71713686
0.97568184 0.36785192 0.71558772
0.85065196 0.28089513 0.26966500
0.97570704 0.28597422 0.71710257
0.85062603 0.36277452 0.26808951
0.76711150 0.28091355 0.26970940
0.89214678 0.36784505 0.71563760
0.97560120 0.40168858 0.28655990
0.85070016 0.24706953 0.69849729
0.76715394 0.40631524 0.69553826
0.89212969 0.24235648 0.28964224
0.76714775 0.24706791 0.69851194
0.89206346 0.40171278 0.28657990
0.97566322 0.24235177 0.28962289
0.85069190 0.40632416 0.69551549
0.76708874 0.43642743 0.31701842
0.89216491 0.21243934 0.66798174
0.97563312 0.44029654 0.66356639
0.85068070 0.20834084 0.32141785
0.97569368 0.21244394 0.66797565
0.85062754 0.43638664 0.31700827
0.76713016 0.20834340 0.32143228
0.89211410 0.44027669 0.66358566
0.97558944 0.46472387 0.35778703
0.85069841 0.18408309 0.62717078
0.76713042 0.46767615 0.62158017
0.89214181 0.18087743 0.36336123
0.76715441 0.18407665 0.62718265
0.89208900 0.46476646 0.35775944
0.97567253 0.18088174 0.36335612
0.85063420 0.46768520 0.62159256
0.76712938 0.48527924 0.40659849
0.89216843 0.16375415 0.57826614
0.97555906 0.48690724 0.57182724
0.85068686 0.16170727 0.41314197
0.97569643 0.16375295 0.57825958
0.85061843 0.48513028 0.40665995
0.76715110 0.16170305 0.41315349
0.89207145 0.48686671 0.57180548
0.97555005 0.49595922 0.46094336
0.85069688 0.15282999 0.52404304
0.76710485 0.49661118 0.51712055
0.89216033 0.15213506 0.46782804
0.76717065 0.15282567 0.52405012
0.89208320 0.49594505 0.46092475
0.97569205 0.15213275 0.46782321
0.85058595 0.49653885 0.51714717
0.45454784 0.79899279 0.40934724
0.57641096 0.84213191 0.41477355
0.48197450 0.87554018 0.49136923
0.44667391 0.83615903 0.59338302
0.52978042 0.80705609 0.51598038
0.38355064 0.81845514 0.50552334
0.31114625 0.82068904 0.39211713
0.42938446 0.86587433 0.37693453
0.33614066 0.88129575 0.45779664
position of ions in cartesian coordinates (Angst):
3.83641788 9.65248410 5.77060638
1.71182877 9.81007770 15.90230576
0.29175485 9.80962740 15.90368142
2.41598441 9.65220810 5.77028936
0.29040386 10.88268090 5.89662700
2.41658842 8.58000240 15.77413376
3.83638473 11.03760210 15.73949322
1.71136569 8.42628420 5.93113950
3.83679001 8.58039000 15.77351842
1.71077902 10.88241270 5.89678078
0.29098764 8.42638020 5.93134036
2.41606975 11.03659050 15.74028588
3.83517297 12.05004300 6.30560392
1.71190765 7.41294060 15.36540852
0.29095568 12.19058100 15.29967076
2.41640312 7.27032540 6.37147016
0.29168311 7.41255480 15.36606940
2.41490304 12.04979910 6.30560942
3.83660369 7.27047210 6.37167256
1.71114367 12.19125570 15.29878680
0.28971519 13.08972990 6.97470620
2.41665353 6.37353930 14.69471938
3.83546078 13.21499460 14.60047446
1.71170943 6.25004970 7.07069374
3.83669294 6.37345170 14.69470508
1.70964852 13.08868110 6.97601982
0.29134736 6.25004850 7.07081584
2.41548563 13.21123530 14.59814664
3.83326625 13.93983120 7.87269736
1.71189881 5.52246510 13.79729450
0.29011469 14.03227620 13.67489794
2.41647146 5.42637270 7.99373036
0.29161392 5.52252750 13.79754508
2.41359880 13.93949220 7.87340048
3.83659230 5.42635170 7.99374928
1.71006349 14.03373540 13.67478970
0.28925330 14.55190080 8.94755136
2.41675298 4.91224890 12.72160142
3.83449943 14.61998220 12.58630736
1.71162120 4.85116080 9.08892028
3.83683047 4.91204310 12.72162496
1.70843064 14.55260610 8.94756170
0.29158859 4.85125080 9.08904370
2.41511350 14.61244770 12.58144228
3.83361407 14.89226100 10.13907730
1.71180089 4.58462220 11.52862700
0.28973083 14.89872810 11.37810938
2.41665897 4.56366270 10.29195794
0.29181911 4.58481390 11.52885690
2.41221500 14.88892530 10.13960750
3.83674326 4.56338640 10.29202152
1.70848997 14.90277690 11.37873968
8.08663565 9.65382390 5.77342788
5.96121473 9.80976990 15.90247450
4.54122989 9.81050100 15.90089292
6.66630605 9.65314260 5.77224956
4.54104357 10.88269500 5.89735784
6.66606754 8.57936310 15.77575208
8.08575556 11.03422560 15.74563540
5.96174955 8.42691120 5.93247424
8.08640615 8.57820930 15.77751428
5.96135294 10.88320950 5.89767750
4.54146942 8.42646600 5.93174824
6.66568181 11.03629740 15.74292016
8.08578497 12.05325630 6.30451074
5.96150747 7.41261300 15.36558232
4.54038941 12.19352700 15.29975458
6.66659879 7.27092240 6.37263242
4.54137660 7.41307710 15.36498172
6.66545078 12.05208750 6.30423750
8.08663055 7.27124880 6.37315008
5.96137351 12.19284840 15.30162986
4.53919652 13.08949740 6.97542230
6.66655952 6.37291710 14.69533296
8.08539142 13.20655830 14.60443226
5.96180089 6.25025910 7.07116366
8.08656204 6.37246590 14.69590122
5.95992001 13.09194150 6.97255856
4.54151549 6.25010880 7.07094850
6.66685566 13.21426170 14.60692794
8.08354879 13.95158100 7.86095222
5.96178763 5.52207000 13.79752616
4.53876999 14.04591480 13.68211020
6.66662004 5.42635980 7.99406388
4.54152076 5.52224100 13.79747138
6.66453822 13.94852700 7.86283982
8.08660267 5.42650380 7.99425880
5.96292544 14.05711560 13.69368946
4.53651885 14.55575580 8.94501212
6.66694576 4.91186640 12.72186916
8.08763134 14.60507160 12.58246814
5.96162341 4.85095620 9.08909518
8.08683710 4.91184870 12.72203570
5.95813161 14.56492860 8.93791074
4.54163228 4.85100540 9.08900784
6.66465076 14.61049260 12.58170342
8.08542100 14.88303660 10.13507946
5.96182027 4.58409600 11.52886988
4.53955352 14.93098110 11.38317972
6.66680670 4.56340710 10.29219708
4.54190530 4.58412510 11.52884128
6.66222911 14.88464370 10.13599444
8.08678780 4.56336390 10.29238936
5.96187994 14.90225190 11.37838394
12.33604201 9.65358960 5.77388218
10.21129888 9.80801760 15.90683468
8.79101297 9.80793480 15.90690530
10.91589176 9.65425110 5.77474480
8.79097268 10.88433210 5.89963066
10.91632560 8.57831250 15.77808386
12.33669328 11.03476560 15.74507902
10.21142621 8.42783670 5.93466940
12.33683982 8.57841540 15.77776794
10.21111273 10.88447580 5.90088620
8.79130214 8.42771280 5.93429980
10.91637932 11.03457600 15.74520090
12.33552368 12.05238960 6.30657896
10.21161100 7.41138690 15.36766616
8.79103490 12.18786030 15.30263790
10.91628412 7.27138020 6.37352232
8.79127647 7.41138600 15.36755594
10.91552405 12.05344770 6.30740044
12.33633713 7.27115940 6.37323148
10.21197701 12.18860580 15.30202278
8.78990406 13.09584960 6.97081242
10.91656632 6.37263450 14.69608382
12.33700013 13.20764910 14.59977596
10.21170841 6.25056840 7.07184764
12.33673748 6.37284540 14.69600088
10.21129174 13.09649400 6.97307512
8.79148625 6.25059570 7.07182234
10.91761947 13.20724320 14.60099586
12.33572190 13.94863170 7.86761118
10.21186345 5.52193170 13.79809486
8.79220093 14.02991790 13.68043512
10.91646075 5.42639310 7.99433602
8.79155884 5.52181380 13.79809882
10.91665863 13.95328770 7.86387338
12.33654861 5.42643780 7.99423306
10.21362210 14.03011830 13.67700950
8.78799700 14.57222640 8.93402378
10.91686807 4.91205630 12.72219894
12.33633917 14.60636340 12.57996806
10.21168512 4.85111730 9.08941968
12.33690204 4.91233620 12.72208432
10.21232772 14.57824170 8.93472822
8.79167410 4.85109360 9.08939658
10.91731075 14.60638830 12.58124824
12.33717285 14.88737520 10.13848242
10.21192023 4.58431140 11.52917920
8.79104731 14.89961580 11.37608406
10.91679616 4.56368970 10.29240696
8.79191465 4.58415150 11.52919372
10.91561534 14.89770510 10.13660450
12.33684611 4.56365520 10.29242500
10.21209380 14.90623800 11.37915218
16.58588476 9.65249100 5.77055622
14.46193196 9.80888070 15.90565702
13.04163823 9.80874180 15.90616786
15.16560208 9.65295540 5.77142742
13.04052252 10.88386800 5.89939878
15.16676879 8.57901840 15.77701092
16.58659128 11.03555760 15.74292984
14.46108332 8.42685390 5.93263000
16.58701968 8.57922660 15.77625654
14.46064251 10.88323560 5.89796922
13.04089550 8.42740650 5.93360680
15.16649526 11.03535150 15.74402720
16.58522040 12.05065740 6.30431780
14.46190272 7.41208590 15.36694038
13.04161698 12.18945720 15.30184172
15.16620473 7.27069440 6.37212928
13.04151175 7.41203730 15.36726268
15.16507882 12.05138340 6.30475780
16.58627474 7.27055310 6.37170358
14.46176230 12.18972480 15.30134078
13.04050858 13.09282290 6.97440524
15.16680347 6.37318020 14.69559828
16.58576304 13.20889620 14.59846058
14.46157190 6.25022520 7.07119270
16.58679256 6.37331820 14.69546430
14.46066818 13.09159920 6.97418194
13.04121272 6.25030200 7.07151016
15.16593970 13.20830070 14.59888452
16.58502048 13.94171610 7.87131466
14.46187297 5.52249270 13.79775716
13.04121714 14.03028450 13.67476374
15.16641077 5.42632290 7.99394706
13.04162497 5.52229950 13.79801830
15.16551300 13.94299380 7.87070768
16.58643301 5.42645220 7.99383464
14.46078140 14.03055600 13.67503632
13.04119946 14.55837720 8.94516678
15.16686331 4.91262450 12.72185508
16.58450402 14.60721720 12.58019928
14.46167662 4.85121810 9.08912334
16.58683931 4.91258850 12.72171076
14.46051331 14.55390840 8.94651890
13.04156870 4.85109150 9.08937678
15.16521465 14.60600130 12.57972056
16.58435085 14.87877660 10.14075392
14.46184696 4.58489970 11.52894688
13.04078245 14.89833540 11.37665210
15.16672561 4.56405180 10.29221688
13.04190105 4.58477010 11.52910264
15.16541440 14.87835150 10.14034450
16.58676485 4.56398250 10.29211062
14.45996115 14.89616550 11.37723774
7.72731328 23.96978370 9.00563928
9.79898632 25.26395730 9.12501810
8.19356650 26.26620540 10.81012306
7.59345647 25.08477090 13.05442644
9.00626714 24.21168270 11.35156836
6.52036088 24.55365420 11.12151348
5.28948625 24.62067120 8.62657686
7.29953582 25.97622990 8.29255966
5.71439122 26.43887250 10.07152608
--------------------------------------------------------------------------------------------------------
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 1090574. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24831. 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 1700
Maximum index for augmentation-charges 1822 (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 : 1455
total energy-change (2. order) : 0.7840289E+04 (-0.3393524E+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 = 186641.67572585
-Hartree energ DENC = -223671.26910786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.52216861
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.07209549
eigenvalues EBANDS = -6322.00072388
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7840.28885469 eV
energy without entropy = 7840.36095018 energy(sigma->0) = 7840.31288652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.8342880E+04 (-0.7955317E+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 = 186641.67572585
-Hartree energ DENC = -223671.26910786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.52216861
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.03922564
eigenvalues EBANDS = -14664.99163159
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.59073190 eV
energy without entropy = -502.62995753 energy(sigma->0) = -502.60380711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1560003E+04 (-0.1534106E+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 = 186641.67572585
-Hartree energ DENC = -223671.26910786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.52216861
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.10838670
eigenvalues EBANDS = -16225.06407794
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.59401719 eV
energy without entropy = -2062.70240389 energy(sigma->0) = -2062.63014609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) :-0.6663071E+02 (-0.6498756E+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 = 186641.67572585
-Hartree energ DENC = -223671.26910786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.52216861
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.10907289
eigenvalues EBANDS = -16291.47733063
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2129.22472946 eV
energy without entropy = -2129.11565658 energy(sigma->0) = -2129.18837183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2096832E+01 (-0.2057539E+01)
number of electron 957.9999586 magnetization
augmentation part 60.5823543 magnetization
Broyden mixing:
rms(total) = 0.81494E+01 rms(broyden)= 0.81475E+01
rms(prec ) = 0.92353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -223671.26910786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.52216861
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.10073664
eigenvalues EBANDS = -16293.58249879
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2131.32156138 eV
energy without entropy = -2131.22082474 energy(sigma->0) = -2131.28798250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.3782202E+03 (-0.6120682E+02)
number of electron 957.9999527 magnetization
augmentation part 78.2969467 magnetization
Broyden mixing:
rms(total) = 0.19297E+03 rms(broyden)= 0.19297E+03
rms(prec ) = 0.19325E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0009
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225489.40228482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3293.06740612
PAW double counting = 55892.64195323 -55951.16067045
entropy T*S EENTRO = -0.05598197
eigenvalues EBANDS = -14819.54344429
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2509.54176429 eV
energy without entropy = -2509.48578233 energy(sigma->0) = -2509.52310364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) :-0.3832066E+02 (-0.3660642E+02)
number of electron 957.9999522 magnetization
augmentation part 76.4466040 magnetization
Broyden mixing:
rms(total) = 0.26436E+03 rms(broyden)= 0.26436E+03
rms(prec ) = 0.26463E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0028
0.0036 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225487.51346734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3294.78071375
PAW double counting = 56885.22996409 -56943.49542805
entropy T*S EENTRO = -0.08070915
eigenvalues EBANDS = -14861.69475405
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2547.86242288 eV
energy without entropy = -2547.78171373 energy(sigma->0) = -2547.83551983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) :-0.1973619E+01 (-0.3764279E+01)
number of electron 957.9999519 magnetization
augmentation part 75.4242033 magnetization
Broyden mixing:
rms(total) = 0.29357E+03 rms(broyden)= 0.29357E+03
rms(prec ) = 0.29383E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0022
0.0025 0.0031 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225486.97451322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.61119020
PAW double counting = 56642.88073880 -56701.06814017
entropy T*S EENTRO = -0.08271237
eigenvalues EBANDS = -14865.11386294
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2549.83604182 eV
energy without entropy = -2549.75332945 energy(sigma->0) = -2549.80847103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) : 0.4210881E+00 (-0.4269404E+00)
number of electron 957.9999519 magnetization
augmentation part 75.4221043 magnetization
Broyden mixing:
rms(total) = 0.29373E+03 rms(broyden)= 0.29373E+03
rms(prec ) = 0.29399E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0066
0.0062 0.0065 0.0065 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225487.04212321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.95849265
PAW double counting = 56663.64894991 -56721.83302407
entropy T*S EENTRO = -0.08183059
eigenvalues EBANDS = -14864.97667626
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2549.41495369 eV
energy without entropy = -2549.33312311 energy(sigma->0) = -2549.38767683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) : 0.1630301E+00 (-0.1148727E-01)
number of electron 957.9999519 magnetization
augmentation part 75.4166831 magnetization
Broyden mixing:
rms(total) = 0.29375E+03 rms(broyden)= 0.29375E+03
rms(prec ) = 0.29401E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0141
0.0136 0.0154 0.0154 0.0130 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225487.10781098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.04225459
PAW double counting = 56664.07088587 -56722.25407142
entropy T*S EENTRO = -0.08174180
eigenvalues EBANDS = -14864.83269770
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2549.25192355 eV
energy without entropy = -2549.17018176 energy(sigma->0) = -2549.22467629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8779158E+00 (-0.7741887E-03)
number of electron 957.9999519 magnetization
augmentation part 75.4166190 magnetization
Broyden mixing:
rms(total) = 0.29376E+03 rms(broyden)= 0.29376E+03
rms(prec ) = 0.29402E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0751
0.1300 0.1300 0.0820 0.0676 0.0187 0.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225486.42356717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.06420125
PAW double counting = 56689.99654812 -56748.09752315
entropy T*S EENTRO = -0.07946045
eigenvalues EBANDS = -14864.74546428
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2548.37400779 eV
energy without entropy = -2548.29454735 energy(sigma->0) = -2548.34752098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) : 0.3106847E+01 (-0.4344235E-02)
number of electron 957.9999520 magnetization
augmentation part 75.4197871 magnetization
Broyden mixing:
rms(total) = 0.29457E+03 rms(broyden)= 0.29457E+03
rms(prec ) = 0.29483E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1128
0.1922 0.1922 0.1797 0.1036 0.0812 0.0186 0.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225485.66184610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.25896202
PAW double counting = 57805.92903382 -57862.30598571
entropy T*S EENTRO = -0.05676019
eigenvalues EBANDS = -14864.34182206
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2545.26716033 eV
energy without entropy = -2545.21040014 energy(sigma->0) = -2545.24824027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) : 0.6506233E+01 (-0.4972790E-03)
number of electron 957.9999519 magnetization
augmentation part 75.4734133 magnetization
Broyden mixing:
rms(total) = 0.29254E+03 rms(broyden)= 0.29254E+03
rms(prec ) = 0.29279E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
0.5855 0.5855 0.2596 0.2596 0.1142 0.0782 0.0186 0.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225481.52651383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.37042031
PAW double counting = 59213.09619047 -59268.63419512
entropy T*S EENTRO = -0.10337530
eigenvalues EBANDS = -14862.87471204
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2538.76092763 eV
energy without entropy = -2538.65755233 energy(sigma->0) = -2538.72646920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.9194546E+02 (-0.2132209E+01)
number of electron 957.9999526 magnetization
augmentation part 76.8620186 magnetization
Broyden mixing:
rms(total) = 0.27916E+03 rms(broyden)= 0.27916E+03
rms(prec ) = 0.27939E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2657
0.5948 0.5948 0.3325 0.3325 0.3027 0.1152 0.0783 0.0186 0.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225400.78578767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3300.35120632
PAW double counting = 387109.67095221 -387133.09881467
entropy T*S EENTRO = -0.12384867
eigenvalues EBANDS = -14887.74043437
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2446.81546898 eV
energy without entropy = -2446.69162030 energy(sigma->0) = -2446.77418609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.1655445E+00 (-0.1203628E+00)
number of electron 957.9999526 magnetization
augmentation part 76.8763199 magnetization
Broyden mixing:
rms(total) = 0.27920E+03 rms(broyden)= 0.27920E+03
rms(prec ) = 0.27943E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
0.6798 0.6798 0.3859 0.3089 0.3089 0.0783 0.0186 0.0221 0.1155 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225400.01624091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3300.13276903
PAW double counting = 383939.97331366 -383963.69283141
entropy T*S EENTRO = -0.12656809
eigenvalues EBANDS = -14887.83162462
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2446.64992446 eV
energy without entropy = -2446.52335637 energy(sigma->0) = -2446.60773510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1299
total energy-change (2. order) : 0.1767303E+02 (-0.1610653E+00)
number of electron 957.9999528 magnetization
augmentation part 77.0368871 magnetization
Broyden mixing:
rms(total) = 0.28149E+03 rms(broyden)= 0.28149E+03
rms(prec ) = 0.28171E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2572
0.6819 0.6819 0.3926 0.3074 0.3074 0.1992 0.1156 0.0783 0.0186 0.0221
0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225381.92561965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3301.60080829
PAW double counting = 594654.13220741 -594667.07596884
entropy T*S EENTRO = -0.01999565
eigenvalues EBANDS = -14900.59958397
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.97689452 eV
energy without entropy = -2428.95689887 energy(sigma->0) = -2428.97022930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) : 0.4439257E+01 (-0.8140432E-02)
number of electron 957.9999527 magnetization
augmentation part 77.0363156 magnetization
Broyden mixing:
rms(total) = 0.28076E+03 rms(broyden)= 0.28076E+03
rms(prec ) = 0.28098E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3370
0.7898 0.7898 0.3770 0.3770 0.3666 0.3666 0.1153 0.0221 0.0186 0.0783
0.3712 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225376.03316293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3301.41932567
PAW double counting = 574092.56508922 -574106.51968939
entropy T*S EENTRO = -0.00452217
eigenvalues EBANDS = -14900.87593545
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2424.53763718 eV
energy without entropy = -2424.53311500 energy(sigma->0) = -2424.53612979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) : 0.1974390E+02 (-0.1384314E+00)
number of electron 957.9999525 magnetization
augmentation part 77.8758897 magnetization
Broyden mixing:
rms(total) = 0.26032E+03 rms(broyden)= 0.26032E+03
rms(prec ) = 0.26054E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
0.7901 0.7901 0.3770 0.3770 0.3666 0.3666 0.1153 0.0783 0.0221 0.0186
0.3695 0.3695 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225338.23537572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3300.38782608
PAW double counting = 467260.88398563 -467280.53646422
entropy T*S EENTRO = -0.02964457
eigenvalues EBANDS = -14912.17532014
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2404.79373506 eV
energy without entropy = -2404.76409049 energy(sigma->0) = -2404.78385353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2188343E+02 (-0.4813109E-01)
number of electron 957.9999527 magnetization
augmentation part 77.6814140 magnetization
Broyden mixing:
rms(total) = 0.25971E+03 rms(broyden)= 0.25971E+03
rms(prec ) = 0.25991E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3727
0.8218 0.8218 0.7460 0.7460 0.4000 0.4000 0.3679 0.3679 0.2755 0.0783
0.1153 0.0186 0.0221 0.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225303.21920468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3299.46116560
PAW double counting = 369460.71137916 -369485.31588677
entropy T*S EENTRO = 0.05457559
eigenvalues EBANDS = -14919.51359446
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2382.91030769 eV
energy without entropy = -2382.96488328 energy(sigma->0) = -2382.92849955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) : 0.2154953E+02 (-0.2006691E+00)
number of electron 957.9999529 magnetization
augmentation part 77.5689833 magnetization
Broyden mixing:
rms(total) = 0.26112E+03 rms(broyden)= 0.26112E+03
rms(prec ) = 0.26131E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3508
0.8246 0.8246 0.7581 0.7581 0.4004 0.4004 0.3682 0.3682 0.2702 0.0783
0.1153 0.0186 0.0221 0.0375 0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 186641.67572585
-Hartree energ DENC = -225265.47951450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3299.09571924
PAW double counting = 383865.30242004 -383890.03760054
entropy T*S EENTRO = 0.27323881
eigenvalues EBANDS = -14935.42629752
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2361.36077659 eV
energy without entropy = -2361.63401540 energy(sigma->0) = -2361.45185619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------