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 21:06:22
running on 9 total cores
distrk: each k-point on 9 cores, 1 groups
distr: one band on NCORE= 1 cores, 9 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 = 9
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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 0.332 0.262- 4 1.42 57 1.42 63 1.42
2 0.102 0.338 0.718- 3 1.42 6 1.42 12 1.43
3 0.019 0.338 0.719- 2 1.42 163 1.42 165 1.43
4 0.143 0.332 0.262- 8 1.42 1 1.42 10 1.42
5 0.017 0.373 0.268- 10 1.42 157 1.42 169 1.43
6 0.143 0.297 0.713- 9 1.42 14 1.42 2 1.42
7 0.227 0.380 0.710- 67 1.42 12 1.42 55 1.43
8 0.101 0.291 0.268- 11 1.42 4 1.42 16 1.43
9 0.227 0.298 0.713- 6 1.42 69 1.42 55 1.42
10 0.101 0.373 0.268- 5 1.42 18 1.42 4 1.42
11 0.018 0.291 0.268- 8 1.42 175 1.42 157 1.42
12 0.143 0.379 0.710- 20 1.42 7 1.42 2 1.43
13 0.226 0.412 0.287- 73 1.42 18 1.42 57 1.43
14 0.102 0.258 0.695- 17 1.42 6 1.42 22 1.42
15 0.018 0.418 0.691- 20 1.42 179 1.42 163 1.42
16 0.143 0.253 0.288- 19 1.42 24 1.42 8 1.43
17 0.018 0.258 0.696- 14 1.42 165 1.42 181 1.43
18 0.142 0.412 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.253 0.288- 16 1.42 79 1.42 63 1.43
20 0.102 0.418 0.691- 12 1.42 15 1.42 28 1.43
21 0.017 0.447 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.223 0.665- 25 1.42 30 1.42 14 1.42
23 0.226 0.454 0.661- 28 1.42 67 1.43 83 1.43
24 0.101 0.219 0.319- 27 1.42 16 1.42 32 1.42
25 0.227 0.223 0.665- 22 1.42 85 1.42 69 1.43
26 0.101 0.446 0.318- 21 1.42 34 1.42 18 1.42
27 0.018 0.219 0.320- 24 1.42 191 1.42 175 1.42
28 0.143 0.453 0.660- 23 1.42 36 1.42 20 1.43
29 0.225 0.475 0.357- 34 1.42 89 1.42 73 1.42
30 0.102 0.195 0.625- 33 1.42 38 1.42 22 1.42
31 0.018 0.480 0.619- 36 1.42 195 1.42 179 1.43
32 0.143 0.191 0.361- 35 1.42 24 1.42 40 1.43
33 0.018 0.195 0.625- 30 1.42 197 1.42 181 1.42
34 0.142 0.475 0.358- 29 1.42 26 1.42 42 1.43
35 0.226 0.191 0.361- 32 1.42 79 1.42 95 1.43
36 0.101 0.480 0.618- 31 1.42 28 1.42 44 1.43
37 0.017 0.497 0.405- 42 1.41 185 1.43 201 1.43
38 0.143 0.174 0.576- 41 1.42 30 1.42 46 1.43
39 0.226 0.504 0.572- 44 1.42 83 1.42 99 1.49
40 0.101 0.172 0.411- 43 1.42 48 1.42 32 1.43
41 0.227 0.174 0.576- 38 1.42 85 1.42 101 1.43
42 0.100 0.498 0.405- 37 1.41 34 1.43 50 1.44
43 0.018 0.172 0.411- 40 1.42 207 1.42 191 1.43
44 0.143 0.501 0.570- 39 1.42 36 1.43 52 1.44
45 0.225 0.514 0.458- 50 1.43 89 1.45 99 1.51 215 2.05
46 0.102 0.163 0.522- 49 1.42 48 1.42 38 1.43
47 0.018 0.511 0.515- 52 1.41 195 1.43 201 1.43
48 0.143 0.162 0.466- 51 1.42 46 1.42 40 1.42
49 0.018 0.163 0.522- 46 1.42 207 1.42 197 1.43
50 0.141 0.513 0.458- 45 1.43 52 1.44 42 1.44 215 2.37
51 0.227 0.162 0.466- 48 1.42 95 1.42 101 1.42
52 0.100 0.512 0.516- 47 1.41 44 1.44 50 1.44
53 0.476 0.333 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.338 0.718- 55 1.42 64 1.42 58 1.43
55 0.268 0.339 0.718- 54 1.42 9 1.42 7 1.43
56 0.393 0.332 0.262- 53 1.42 62 1.42 60 1.42
57 0.268 0.373 0.268- 62 1.42 1 1.42 13 1.43
58 0.393 0.297 0.714- 61 1.42 66 1.42 54 1.43
59 0.476 0.379 0.713- 119 1.42 64 1.42 107 1.43
60 0.351 0.292 0.269- 63 1.42 56 1.42 68 1.43
61 0.477 0.297 0.715- 58 1.42 107 1.42 121 1.42
62 0.351 0.373 0.268- 57 1.42 56 1.42 70 1.43
63 0.268 0.291 0.269- 60 1.42 1 1.42 19 1.43
64 0.393 0.379 0.711- 59 1.42 54 1.42 72 1.43
65 0.476 0.413 0.287- 70 1.42 125 1.43 109 1.43
66 0.352 0.258 0.695- 69 1.42 58 1.42 74 1.43
67 0.268 0.419 0.691- 7 1.42 72 1.43 23 1.43
68 0.393 0.253 0.288- 71 1.42 76 1.42 60 1.43
69 0.268 0.258 0.695- 66 1.42 9 1.42 25 1.43
70 0.393 0.413 0.287- 65 1.42 78 1.42 62 1.43
71 0.476 0.253 0.289- 68 1.42 131 1.42 115 1.43
72 0.352 0.418 0.692- 80 1.42 67 1.43 64 1.43
73 0.267 0.447 0.317- 13 1.42 29 1.42 78 1.43
74 0.393 0.223 0.666- 77 1.42 82 1.42 66 1.43
75 0.476 0.451 0.663- 80 1.41 119 1.41 135 1.44
76 0.351 0.219 0.320- 79 1.42 68 1.42 84 1.42
77 0.477 0.223 0.666- 74 1.42 137 1.42 121 1.43
78 0.351 0.447 0.316- 86 1.42 70 1.42 73 1.43
79 0.268 0.219 0.320- 76 1.42 35 1.42 19 1.42
80 0.394 0.454 0.664- 75 1.41 72 1.42 88 1.49
81 0.475 0.479 0.352- 86 1.41 125 1.42 141 1.45
82 0.352 0.195 0.625- 85 1.42 90 1.42 74 1.42
83 0.267 0.484 0.622- 39 1.42 23 1.43 88 1.47
84 0.393 0.191 0.361- 87 1.42 76 1.42 92 1.42
85 0.268 0.195 0.625- 82 1.42 25 1.42 41 1.42
86 0.392 0.478 0.353- 81 1.41 78 1.42 94 1.45
87 0.476 0.191 0.361- 84 1.42 131 1.42 147 1.43
88 0.353 0.488 0.627- 83 1.47 96 1.47 80 1.49 212 2.17
89 0.266 0.499 0.404- 29 1.42 94 1.44 45 1.45
90 0.393 0.174 0.576- 93 1.42 82 1.42 98 1.43
91 0.478 0.499 0.571- 135 1.44 96 1.45 151 1.46 213 2.10
92 0.351 0.172 0.411- 95 1.42 100 1.42 84 1.42
93 0.477 0.174 0.576- 90 1.42 137 1.42 153 1.42
94 0.350 0.502 0.401- 89 1.44 102 1.45 86 1.45 216 2.19
95 0.268 0.172 0.411- 92 1.42 51 1.42 35 1.43
96 0.393 0.501 0.570- 104 1.43 91 1.45 88 1.47 214 2.18
97 0.476 0.511 0.456- 141 1.45 102 1.45 151 1.46 209 2.07
98 0.352 0.163 0.522- 101 1.42 100 1.42 90 1.43
99 0.267 0.521 0.518- 104 1.47 39 1.49 45 1.51 217 2.18
100 0.393 0.162 0.466- 103 1.42 98 1.42 92 1.42
101 0.268 0.163 0.522- 98 1.42 51 1.42 41 1.43
102 0.391 0.511 0.457- 94 1.45 104 1.45 97 1.45 216 2.25
103 0.477 0.162 0.466- 100 1.42 147 1.42 153 1.42
104 0.352 0.512 0.515- 96 1.43 102 1.45 99 1.47 214 2.16
105 0.726 0.333 0.263- 108 1.42 161 1.42 167 1.42
106 0.602 0.338 0.721- 107 1.42 110 1.42 116 1.43
107 0.518 0.338 0.720- 106 1.42 61 1.42 59 1.43
108 0.642 0.333 0.264- 105 1.42 112 1.42 114 1.42
109 0.518 0.374 0.269- 114 1.42 53 1.42 65 1.43
110 0.643 0.297 0.715- 113 1.42 106 1.42 118 1.42
111 0.727 0.379 0.713- 116 1.42 159 1.42 171 1.42
112 0.601 0.292 0.270- 115 1.42 108 1.42 120 1.43
113 0.727 0.297 0.715- 173 1.42 110 1.42 159 1.43
114 0.601 0.374 0.270- 109 1.42 108 1.42 122 1.43
115 0.518 0.292 0.270- 112 1.42 53 1.42 71 1.43
116 0.643 0.379 0.713- 124 1.42 111 1.42 106 1.43
117 0.726 0.413 0.288- 122 1.42 177 1.42 161 1.43
118 0.602 0.258 0.697- 121 1.42 110 1.42 126 1.43
119 0.518 0.417 0.693- 75 1.41 59 1.42 124 1.43
120 0.643 0.253 0.289- 123 1.42 128 1.42 112 1.43
121 0.518 0.258 0.696- 118 1.42 61 1.42 77 1.43
122 0.643 0.413 0.288- 117 1.42 130 1.43 114 1.43
123 0.726 0.253 0.289- 120 1.42 183 1.42 167 1.42
124 0.602 0.417 0.692- 116 1.42 132 1.43 119 1.43
125 0.517 0.449 0.315- 81 1.42 65 1.43 130 1.43
126 0.643 0.223 0.666- 129 1.42 134 1.42 118 1.43
127 0.727 0.451 0.661- 132 1.41 171 1.42 187 1.43
128 0.601 0.219 0.320- 131 1.42 120 1.42 136 1.42
129 0.727 0.223 0.666- 126 1.42 189 1.42 173 1.43
130 0.602 0.449 0.316- 138 1.42 122 1.43 125 1.43
131 0.518 0.219 0.320- 128 1.42 87 1.42 71 1.42
132 0.644 0.451 0.661- 127 1.41 140 1.42 124 1.43
133 0.726 0.478 0.355- 138 1.41 177 1.43 193 1.44
134 0.602 0.195 0.625- 137 1.42 142 1.42 126 1.42
135 0.519 0.479 0.621- 140 1.43 75 1.44 91 1.44 213 2.11
136 0.643 0.191 0.362- 139 1.42 128 1.42 144 1.42
137 0.518 0.195 0.625- 134 1.42 77 1.42 93 1.42
138 0.643 0.480 0.353- 133 1.41 130 1.42 146 1.46
139 0.726 0.191 0.361- 136 1.42 183 1.42 199 1.43
140 0.603 0.479 0.619- 132 1.42 148 1.43 135 1.43
141 0.516 0.504 0.399- 97 1.45 81 1.45 146 1.46 209 2.26
142 0.643 0.174 0.576- 145 1.42 134 1.42 150 1.43
143 0.727 0.499 0.569- 148 1.41 187 1.42 203 1.43
144 0.601 0.172 0.411- 147 1.42 152 1.42 136 1.42
145 0.727 0.174 0.576- 142 1.42 189 1.42 205 1.43
146 0.602 0.506 0.399- 138 1.46 141 1.46 154 1.48 210 2.23
147 0.518 0.172 0.411- 144 1.42 103 1.42 87 1.43
148 0.644 0.499 0.570- 143 1.41 140 1.43 156 1.45
149 0.727 0.512 0.458- 193 1.43 203 1.43 154 1.44
150 0.602 0.163 0.522- 153 1.42 152 1.42 142 1.43
151 0.518 0.511 0.514- 156 1.43 91 1.46 97 1.46 211 2.08
152 0.643 0.162 0.466- 155 1.42 150 1.42 144 1.42
153 0.518 0.163 0.522- 150 1.42 103 1.42 93 1.42
154 0.643 0.516 0.457- 149 1.44 156 1.47 146 1.48 210 2.09
155 0.727 0.162 0.466- 152 1.42 199 1.42 205 1.42
156 0.602 0.513 0.516- 151 1.43 148 1.45 154 1.47 211 2.16
157 0.976 0.332 0.262- 160 1.42 5 1.42 11 1.42
158 0.852 0.338 0.720- 159 1.42 162 1.42 168 1.43
159 0.768 0.338 0.720- 158 1.42 111 1.42 113 1.43
160 0.892 0.333 0.262- 157 1.42 164 1.42 166 1.43
161 0.767 0.374 0.269- 166 1.42 105 1.42 117 1.43
162 0.893 0.297 0.714- 165 1.42 158 1.42 170 1.42
163 0.977 0.379 0.711- 168 1.42 3 1.42 15 1.42
164 0.851 0.292 0.269- 167 1.42 160 1.42 172 1.43
165 0.977 0.297 0.714- 162 1.42 17 1.42 3 1.43
166 0.851 0.374 0.268- 161 1.42 174 1.42 160 1.43
167 0.768 0.292 0.269- 164 1.42 105 1.42 123 1.42
168 0.894 0.379 0.712- 163 1.42 176 1.42 158 1.43
169 0.976 0.412 0.287- 174 1.42 21 1.42 5 1.43
170 0.852 0.258 0.696- 173 1.42 162 1.42 178 1.42
171 0.769 0.417 0.692- 176 1.42 127 1.42 111 1.42
172 0.893 0.253 0.288- 175 1.42 180 1.42 164 1.43
173 0.768 0.258 0.696- 170 1.42 113 1.42 129 1.43
174 0.892 0.412 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.253 0.288- 172 1.42 11 1.42 27 1.42
176 0.852 0.417 0.692- 171 1.42 168 1.42 184 1.43
177 0.768 0.448 0.317- 182 1.42 117 1.42 133 1.43
178 0.893 0.223 0.666- 181 1.42 170 1.42 186 1.42
179 0.977 0.452 0.660- 184 1.42 15 1.42 31 1.43
180 0.851 0.219 0.320- 183 1.42 172 1.42 188 1.42
181 0.977 0.223 0.666- 178 1.42 33 1.42 17 1.43
182 0.851 0.447 0.317- 177 1.42 190 1.42 174 1.42
183 0.768 0.219 0.320- 180 1.42 139 1.42 123 1.42
184 0.893 0.451 0.660- 179 1.42 192 1.42 176 1.43
185 0.976 0.476 0.357- 190 1.41 21 1.42 37 1.43
186 0.852 0.195 0.625- 189 1.42 194 1.42 178 1.42
187 0.768 0.479 0.618- 192 1.41 143 1.42 127 1.43
188 0.893 0.191 0.361- 191 1.42 180 1.42 196 1.43
189 0.768 0.195 0.625- 186 1.42 129 1.42 145 1.42
190 0.893 0.476 0.356- 185 1.41 182 1.42 198 1.43
191 0.976 0.191 0.361- 188 1.42 27 1.42 43 1.43
192 0.852 0.479 0.619- 187 1.41 184 1.42 200 1.42
193 0.768 0.500 0.404- 198 1.41 149 1.43 133 1.44
194 0.893 0.174 0.576- 197 1.42 186 1.42 202 1.43
195 0.976 0.500 0.570- 200 1.41 31 1.42 47 1.43
196 0.851 0.172 0.411- 199 1.42 204 1.42 188 1.43
197 0.977 0.174 0.576- 194 1.42 33 1.42 49 1.43
198 0.851 0.498 0.404- 193 1.41 190 1.43 206 1.43
199 0.768 0.172 0.411- 196 1.42 155 1.42 139 1.43
200 0.893 0.499 0.569- 195 1.41 192 1.42 208 1.43
201 0.976 0.509 0.459- 206 1.41 37 1.43 47 1.43
202 0.852 0.163 0.522- 205 1.42 204 1.42 194 1.43
203 0.768 0.510 0.515- 208 1.41 149 1.43 143 1.43
204 0.893 0.162 0.466- 207 1.42 202 1.42 196 1.42
205 0.768 0.163 0.522- 202 1.42 155 1.42 145 1.43
206 0.893 0.509 0.459- 201 1.41 208 1.43 198 1.43
207 0.977 0.162 0.466- 204 1.42 43 1.42 49 1.42
208 0.851 0.510 0.515- 203 1.41 206 1.43 200 1.43
209 0.486 0.575 0.423- 97 2.07 141 2.26 216 2.28 210 2.31 211 2.53
210 0.621 0.578 0.419- 154 2.09 146 2.23 209 2.31 211 2.70
211 0.547 0.577 0.528- 151 2.08 156 2.16 213 2.52 209 2.53 214 2.63 210 2.70
212 0.381 0.554 0.664- 88 2.17 213 2.34 214 2.48
213 0.512 0.549 0.632- 91 2.10 135 2.11 212 2.34 211 2.52 214 2.68
214 0.397 0.573 0.555- 104 2.16 96 2.18 217 2.25 212 2.48 211 2.63 213 2.68
215 0.209 0.577 0.426- 45 2.05 217 2.30 50 2.37 216 2.47
216 0.353 0.574 0.410- 94 2.19 102 2.25 209 2.28 215 2.47 217 2.57
217 0.284 0.593 0.511- 99 2.18 214 2.25 215 2.30 216 2.57
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)
0.226220170 0.332284110 0.261695800
0.101930700 0.338376110 0.718160570
0.018543100 0.338188320 0.718859200
0.142543900 0.332234210 0.261547850
0.017351150 0.373284020 0.267857360
0.143305930 0.297354130 0.712858500
0.226826740 0.379666440 0.709694920
0.101108990 0.291385000 0.268266540
0.226810600 0.297508240 0.712557730
0.100867810 0.373179500 0.267890000
0.017517410 0.291443590 0.268388500
0.143242410 0.379310560 0.710078120
0.225808110 0.411938180 0.287206820
0.101859220 0.258240090 0.695376600
0.018218080 0.417529690 0.691126390
0.142764260 0.252681250 0.287907200
0.018351600 0.258120140 0.695694480
0.142240330 0.411842190 0.287160500
0.226266360 0.252685400 0.287975000
0.101683910 0.417761440 0.690662850
0.017191100 0.446811480 0.316956090
0.143280540 0.223270030 0.665432770
0.226357690 0.453766610 0.660884350
0.101321350 0.218596940 0.319496460
0.226661610 0.223288410 0.665363060
0.100596410 0.446423350 0.317527750
0.017717080 0.218624460 0.319528650
0.142947300 0.452500490 0.659780220
0.224915980 0.475263560 0.357374640
0.101713740 0.194658570 0.625009030
0.017732860 0.479783850 0.618541530
0.142882500 0.191038470 0.361332700
0.018155430 0.194679900 0.625086540
0.141614910 0.475196850 0.357660580
0.226361550 0.190997970 0.361328770
0.101114760 0.480319610 0.618498880
0.017242200 0.497495960 0.404853360
0.143135480 0.174131020 0.576285600
0.225950790 0.503945100 0.572331540
0.101407550 0.171820380 0.411159030
0.226606430 0.174102530 0.576275990
0.100184580 0.497697950 0.404881110
0.017947620 0.171840790 0.411194160
0.142775470 0.501467750 0.570127850
0.225444860 0.513766650 0.458029220
0.101527440 0.163072090 0.522048610
0.017612840 0.510564400 0.515241090
0.142959220 0.162280810 0.465849600
0.018083800 0.163133140 0.522089880
0.141072370 0.512779530 0.458294980
0.226517240 0.162236280 0.465844010
0.100299650 0.511967040 0.515548560
0.476343300 0.332710950 0.263058790
0.351481390 0.338326890 0.718240290
0.268209160 0.338570570 0.717500100
0.392749630 0.332473620 0.262476740
0.267686230 0.373207180 0.268082910
0.392976640 0.297180060 0.713622730
0.476459020 0.378576210 0.712684620
0.351337140 0.291537980 0.268875180
0.476571990 0.296790450 0.714510130
0.351163920 0.373371990 0.268265640
0.267820430 0.291409400 0.268537660
0.392989840 0.379279860 0.711364860
0.476112400 0.412968350 0.286746850
0.351596070 0.258199220 0.695417960
0.267877630 0.418585070 0.691119570
0.392875440 0.252803020 0.288418700
0.268194260 0.258336950 0.695104340
0.392552300 0.412511490 0.286560380
0.476292490 0.252912930 0.288656890
0.351809640 0.418360720 0.692051610
0.266865220 0.446617120 0.317276120
0.393165410 0.223181750 0.665627940
0.476372380 0.450962550 0.662800300
0.351396760 0.218581630 0.319662990
0.476591170 0.223077500 0.665835800
0.350684870 0.447387560 0.315960990
0.267806300 0.218559940 0.319566180
0.393764670 0.453551410 0.663864320
0.475008590 0.479098650 0.352045920
0.351683500 0.194649730 0.625021750
0.266955900 0.484425100 0.621888210
0.392914580 0.190943280 0.361423360
0.268127810 0.194646950 0.624982570
0.392163050 0.478030610 0.352908200
0.476368390 0.190930220 0.361460850
0.352872600 0.488185450 0.627212510
0.265584930 0.498588040 0.403757450
0.393153720 0.174145230 0.576316170
0.477818020 0.498905400 0.570613050
0.351411500 0.171682790 0.411185090
0.476620300 0.174186310 0.576355860
0.349950890 0.501583630 0.400572780
0.267945610 0.171728220 0.411159420
0.392546620 0.500757780 0.570303460
0.476467900 0.510547860 0.456253120
0.351556910 0.163014580 0.522081530
0.267464610 0.521268010 0.517573380
0.392985790 0.162196860 0.465896650
0.268095580 0.163007310 0.522051990
0.391103550 0.511121710 0.456705000
0.476541380 0.162204460 0.465937680
0.352309710 0.511643040 0.515415370
0.726016680 0.332739020 0.263300290
0.601605200 0.337716110 0.720530330
0.518105300 0.337698480 0.720454370
0.642481760 0.332863720 0.263695270
0.517688760 0.373722330 0.269237290
0.643161880 0.296750470 0.714913560
0.727036690 0.378687860 0.712518370
0.601154130 0.291884580 0.269921040
0.726841180 0.296799600 0.714788850
0.601081460 0.373847040 0.269819220
0.517781780 0.291801020 0.269754150
0.643410770 0.378618340 0.712567820
0.726005180 0.412798850 0.287635790
0.601626980 0.257779370 0.696514040
0.518241920 0.416695880 0.692620620
0.642720610 0.253009040 0.288848730
0.518099900 0.257811100 0.696354920
0.642574360 0.413062930 0.287997990
0.726114210 0.252968900 0.288711420
0.602188440 0.416864260 0.692265520
0.517259820 0.448726400 0.315174840
0.643198600 0.223073160 0.666059130
0.727287340 0.451133470 0.660504670
0.601343500 0.218682550 0.319922750
0.726675230 0.223110370 0.666009230
0.601541590 0.448992010 0.316163680
0.517805690 0.218656810 0.319895270
0.644237790 0.451043140 0.661070310
0.726332190 0.478350200 0.354898240
0.601692240 0.194667310 0.625242530
0.519036210 0.478997600 0.621155620
0.642908790 0.190967020 0.361516160
0.518109880 0.194649240 0.625184860
0.643382440 0.479837530 0.353244080
0.726347830 0.190992340 0.361492100
0.603287140 0.478956680 0.619497320
0.516470780 0.504047190 0.398745770
0.643140290 0.174274120 0.576425430
0.727028730 0.499166010 0.569326100
0.601433180 0.171687420 0.411274070
0.726621300 0.174289960 0.576413920
0.602408960 0.506141880 0.399014440
0.517974950 0.171667460 0.411255920
0.644135110 0.499191460 0.569969870
0.727481480 0.512166740 0.457664550
0.601566950 0.163138500 0.522184590
0.518412860 0.510676590 0.514328550
0.643003830 0.162279660 0.465989710
0.518114600 0.163093720 0.522147700
0.643087350 0.515568330 0.456902160
0.726549460 0.162312590 0.465976060
0.602433030 0.512884350 0.515689440
0.975911270 0.332365100 0.261737980
0.851980690 0.337947770 0.719928610
0.768497400 0.337860360 0.720225450
0.892303130 0.332504360 0.262142050
0.767411420 0.373664330 0.269104280
0.893445690 0.296944550 0.714345060
0.977000980 0.378971850 0.711407980
0.850950400 0.291634830 0.269019330
0.976992690 0.297062390 0.713928770
0.850789150 0.373508840 0.268488240
0.767501490 0.291768210 0.269452340
0.893517340 0.378840020 0.711966440
0.975809900 0.412210720 0.286651040
0.851857890 0.257954410 0.696185340
0.768629240 0.417094450 0.692156140
0.892625460 0.252836660 0.288244110
0.768278380 0.257918430 0.696333710
0.892368910 0.412436320 0.286844700
0.976091800 0.252775470 0.288046810
0.852060050 0.417216260 0.691903850
0.767647620 0.447905210 0.316740040
0.893297310 0.223179640 0.665870200
0.976533790 0.451653190 0.659915150
0.851284240 0.218677850 0.319718420
0.976748980 0.223193300 0.665748640
0.851193000 0.447464440 0.316640220
0.767717870 0.218688240 0.319829070
0.893222700 0.451402760 0.660094260
0.975910870 0.476015560 0.356709020
0.851711030 0.194715620 0.625181910
0.768410930 0.478937070 0.618388980
0.892870860 0.191054810 0.361419360
0.768134350 0.194729880 0.625234550
0.892755010 0.476473950 0.356370410
0.976339370 0.191076930 0.361358380
0.851582350 0.479068150 0.618520700
0.768329980 0.499673390 0.403690570
0.893120770 0.174285880 0.576383720
0.975887350 0.499633620 0.569513390
0.851430470 0.171811830 0.411243370
0.976616010 0.174235700 0.576338640
0.851382760 0.498180390 0.404338160
0.767970230 0.171765230 0.411278650
0.892832480 0.499142120 0.569289010
0.975837550 0.509418830 0.458779330
0.851544660 0.163194330 0.522147370
0.768226770 0.510279760 0.514509610
0.892979260 0.162365570 0.465939420
0.768099640 0.163197370 0.522184820
0.892968970 0.509275660 0.458598470
0.976523090 0.162361990 0.465894230
0.851176020 0.509633860 0.514798990
0.485667630 0.574950660 0.423151110
0.621357850 0.578113220 0.418803720
0.547429370 0.577196120 0.527646350
0.380867840 0.553527480 0.664018270
0.511639810 0.548804340 0.632081660
0.396805530 0.572565530 0.555168500
0.209151770 0.577320650 0.425962520
0.352838560 0.574290930 0.409977330
0.283538740 0.593211540 0.510628640
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= 594
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 = 0.42E-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 115
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)
0.22622017 0.33228411 0.26169580
0.10193070 0.33837611 0.71816057
0.01854310 0.33818832 0.71885920
0.14254390 0.33223421 0.26154785
0.01735115 0.37328402 0.26785736
0.14330593 0.29735413 0.71285850
0.22682674 0.37966644 0.70969492
0.10110899 0.29138500 0.26826654
0.22681060 0.29750824 0.71255773
0.10086781 0.37317950 0.26789000
0.01751741 0.29144359 0.26838850
0.14324241 0.37931056 0.71007812
0.22580811 0.41193818 0.28720682
0.10185922 0.25824009 0.69537660
0.01821808 0.41752969 0.69112639
0.14276426 0.25268125 0.28790720
0.01835160 0.25812014 0.69569448
0.14224033 0.41184219 0.28716050
0.22626636 0.25268540 0.28797500
0.10168391 0.41776144 0.69066285
0.01719110 0.44681148 0.31695609
0.14328054 0.22327003 0.66543277
0.22635769 0.45376661 0.66088435
0.10132135 0.21859694 0.31949646
0.22666161 0.22328841 0.66536306
0.10059641 0.44642335 0.31752775
0.01771708 0.21862446 0.31952865
0.14294730 0.45250049 0.65978022
0.22491598 0.47526356 0.35737464
0.10171374 0.19465857 0.62500903
0.01773286 0.47978385 0.61854153
0.14288250 0.19103847 0.36133270
0.01815543 0.19467990 0.62508654
0.14161491 0.47519685 0.35766058
0.22636155 0.19099797 0.36132877
0.10111476 0.48031961 0.61849888
0.01724220 0.49749596 0.40485336
0.14313548 0.17413102 0.57628560
0.22595079 0.50394510 0.57233154
0.10140755 0.17182038 0.41115903
0.22660643 0.17410253 0.57627599
0.10018458 0.49769795 0.40488111
0.01794762 0.17184079 0.41119416
0.14277547 0.50146775 0.57012785
0.22544486 0.51376665 0.45802922
0.10152744 0.16307209 0.52204861
0.01761284 0.51056440 0.51524109
0.14295922 0.16228081 0.46584960
0.01808380 0.16313314 0.52208988
0.14107237 0.51277953 0.45829498
0.22651724 0.16223628 0.46584401
0.10029965 0.51196704 0.51554856
0.47634330 0.33271095 0.26305879
0.35148139 0.33832689 0.71824029
0.26820916 0.33857057 0.71750010
0.39274963 0.33247362 0.26247674
0.26768623 0.37320718 0.26808291
0.39297664 0.29718006 0.71362273
0.47645902 0.37857621 0.71268462
0.35133714 0.29153798 0.26887518
0.47657199 0.29679045 0.71451013
0.35116392 0.37337199 0.26826564
0.26782043 0.29140940 0.26853766
0.39298984 0.37927986 0.71136486
0.47611240 0.41296835 0.28674685
0.35159607 0.25819922 0.69541796
0.26787763 0.41858507 0.69111957
0.39287544 0.25280302 0.28841870
0.26819426 0.25833695 0.69510434
0.39255230 0.41251149 0.28656038
0.47629249 0.25291293 0.28865689
0.35180964 0.41836072 0.69205161
0.26686522 0.44661712 0.31727612
0.39316541 0.22318175 0.66562794
0.47637238 0.45096255 0.66280030
0.35139676 0.21858163 0.31966299
0.47659117 0.22307750 0.66583580
0.35068487 0.44738756 0.31596099
0.26780630 0.21855994 0.31956618
0.39376467 0.45355141 0.66386432
0.47500859 0.47909865 0.35204592
0.35168350 0.19464973 0.62502175
0.26695590 0.48442510 0.62188821
0.39291458 0.19094328 0.36142336
0.26812781 0.19464695 0.62498257
0.39216305 0.47803061 0.35290820
0.47636839 0.19093022 0.36146085
0.35287260 0.48818545 0.62721251
0.26558493 0.49858804 0.40375745
0.39315372 0.17414523 0.57631617
0.47781802 0.49890540 0.57061305
0.35141150 0.17168279 0.41118509
0.47662030 0.17418631 0.57635586
0.34995089 0.50158363 0.40057278
0.26794561 0.17172822 0.41115942
0.39254662 0.50075778 0.57030346
0.47646790 0.51054786 0.45625312
0.35155691 0.16301458 0.52208153
0.26746461 0.52126801 0.51757338
0.39298579 0.16219686 0.46589665
0.26809558 0.16300731 0.52205199
0.39110355 0.51112171 0.45670500
0.47654138 0.16220446 0.46593768
0.35230971 0.51164304 0.51541537
0.72601668 0.33273902 0.26330029
0.60160520 0.33771611 0.72053033
0.51810530 0.33769848 0.72045437
0.64248176 0.33286372 0.26369527
0.51768876 0.37372233 0.26923729
0.64316188 0.29675047 0.71491356
0.72703669 0.37868786 0.71251837
0.60115413 0.29188458 0.26992104
0.72684118 0.29679960 0.71478885
0.60108146 0.37384704 0.26981922
0.51778178 0.29180102 0.26975415
0.64341077 0.37861834 0.71256782
0.72600518 0.41279885 0.28763579
0.60162698 0.25777937 0.69651404
0.51824192 0.41669588 0.69262062
0.64272061 0.25300904 0.28884873
0.51809990 0.25781110 0.69635492
0.64257436 0.41306293 0.28799799
0.72611421 0.25296890 0.28871142
0.60218844 0.41686426 0.69226552
0.51725982 0.44872640 0.31517484
0.64319860 0.22307316 0.66605913
0.72728734 0.45113347 0.66050467
0.60134350 0.21868255 0.31992275
0.72667523 0.22311037 0.66600923
0.60154159 0.44899201 0.31616368
0.51780569 0.21865681 0.31989527
0.64423779 0.45104314 0.66107031
0.72633219 0.47835020 0.35489824
0.60169224 0.19466731 0.62524253
0.51903621 0.47899760 0.62115562
0.64290879 0.19096702 0.36151616
0.51810988 0.19464924 0.62518486
0.64338244 0.47983753 0.35324408
0.72634783 0.19099234 0.36149210
0.60328714 0.47895668 0.61949732
0.51647078 0.50404719 0.39874577
0.64314029 0.17427412 0.57642543
0.72702873 0.49916601 0.56932610
0.60143318 0.17168742 0.41127407
0.72662130 0.17428996 0.57641392
0.60240896 0.50614188 0.39901444
0.51797495 0.17166746 0.41125592
0.64413511 0.49919146 0.56996987
0.72748148 0.51216674 0.45766455
0.60156695 0.16313850 0.52218459
0.51841286 0.51067659 0.51432855
0.64300383 0.16227966 0.46598971
0.51811460 0.16309372 0.52214770
0.64308735 0.51556833 0.45690216
0.72654946 0.16231259 0.46597606
0.60243303 0.51288435 0.51568944
0.97591127 0.33236510 0.26173798
0.85198069 0.33794777 0.71992861
0.76849740 0.33786036 0.72022545
0.89230313 0.33250436 0.26214205
0.76741142 0.37366433 0.26910428
0.89344569 0.29694455 0.71434506
0.97700098 0.37897185 0.71140798
0.85095040 0.29163483 0.26901933
0.97699269 0.29706239 0.71392877
0.85078915 0.37350884 0.26848824
0.76750149 0.29176821 0.26945234
0.89351734 0.37884002 0.71196644
0.97580990 0.41221072 0.28665104
0.85185789 0.25795441 0.69618534
0.76862924 0.41709445 0.69215614
0.89262546 0.25283666 0.28824411
0.76827838 0.25791843 0.69633371
0.89236891 0.41243632 0.28684470
0.97609180 0.25277547 0.28804681
0.85206005 0.41721626 0.69190385
0.76764762 0.44790521 0.31674004
0.89329731 0.22317964 0.66587020
0.97653379 0.45165319 0.65991515
0.85128424 0.21867785 0.31971842
0.97674898 0.22319330 0.66574864
0.85119300 0.44746444 0.31664022
0.76771787 0.21868824 0.31982907
0.89322270 0.45140276 0.66009426
0.97591087 0.47601556 0.35670902
0.85171103 0.19471562 0.62518191
0.76841093 0.47893707 0.61838898
0.89287086 0.19105481 0.36141936
0.76813435 0.19472988 0.62523455
0.89275501 0.47647395 0.35637041
0.97633937 0.19107693 0.36135838
0.85158235 0.47906815 0.61852070
0.76832998 0.49967339 0.40369057
0.89312077 0.17428588 0.57638372
0.97588735 0.49963362 0.56951339
0.85143047 0.17181183 0.41124337
0.97661601 0.17423570 0.57633864
0.85138276 0.49818039 0.40433816
0.76797023 0.17176523 0.41127865
0.89283248 0.49914212 0.56928901
0.97583755 0.50941883 0.45877933
0.85154466 0.16319433 0.52214737
0.76822677 0.51027976 0.51450961
0.89297926 0.16236557 0.46593942
0.76809964 0.16319737 0.52218482
0.89296897 0.50927566 0.45859847
0.97652309 0.16236199 0.46589423
0.85117602 0.50963386 0.51479899
0.48566763 0.57495066 0.42315111
0.62135785 0.57811322 0.41880372
0.54742937 0.57719612 0.52764635
0.38086784 0.55352748 0.66401827
0.51163981 0.54880434 0.63208166
0.39680553 0.57256553 0.55516850
0.20915177 0.57732065 0.42596252
0.35283856 0.57429093 0.40997733
0.28353874 0.59321154 0.51062864
position of ions in cartesian coordinates (Angst):
3.84574289 9.96852330 5.75730760
1.73282190 10.15128330 15.79953254
0.31523270 10.14564960 15.81490240
2.42324630 9.96702630 5.75405270
0.29496955 11.19852060 5.89286192
2.43620081 8.92062390 15.68288700
3.85605458 11.38999320 15.61328824
1.71885283 8.74155000 5.90186388
3.85578020 8.92524720 15.67627006
1.71475277 11.19538500 5.89358000
0.29779597 8.74330770 5.90454700
2.43512097 11.37931680 15.62171864
3.83873787 12.35814540 6.31855004
1.73160674 7.74720270 15.29828520
0.30970736 12.52589070 15.20478058
2.42699242 7.58043750 6.33395840
0.31197720 7.74360420 15.30527856
2.41808561 12.35526570 6.31753100
3.84652812 7.58056200 6.33545000
1.72862647 12.53284320 15.19458270
0.29224870 13.40434440 6.97303398
2.43576918 6.69810090 14.63952094
3.84808073 13.61299830 14.53945570
1.72246295 6.55790820 7.02892212
3.85324737 6.69865230 14.63798732
1.71013897 13.39270050 6.98561050
0.30119036 6.55873380 7.02963030
2.43010410 13.57501470 14.51516484
3.82357166 14.25790680 7.86224208
1.72913358 5.83975710 13.75019866
0.30145862 14.39351550 13.60791366
2.42900250 5.73115410 7.94931940
0.30864231 5.84039700 13.75190388
2.40745347 14.25590550 7.86853276
3.84814635 5.72993910 7.94923294
1.71895092 14.40958830 13.60697536
0.29311740 14.92487880 8.90677392
2.43330316 5.22393060 12.67828320
3.84116343 15.11835300 12.59129388
1.72392835 5.15461140 9.04549866
3.85230931 5.22307590 12.67807178
1.70313786 14.93093850 8.90738442
0.30510954 5.15522370 9.04627152
2.42718299 15.04403250 12.54281270
3.83256262 15.41299950 10.07664284
1.72596648 4.89216270 11.48506942
0.29941828 15.31693200 11.33530398
2.43030674 4.86842430 10.24869120
0.30742460 4.89399420 11.48597736
2.39823029 15.38338590 10.08248956
3.85079308 4.86708840 10.24856822
1.70509405 15.35901120 11.34206832
8.09783610 9.98132850 5.78729338
5.97518363 10.14980670 15.80128638
4.55955572 10.15711710 15.78500220
6.67674371 9.97420860 5.77448828
4.55066591 11.19621540 5.89782402
6.68060288 8.91540180 15.69970006
8.09980334 11.35728630 15.67906164
5.97273138 8.74613940 5.91525396
8.10172383 8.90371350 15.71922286
5.96978664 11.20115970 5.90184408
4.55294731 8.74228200 5.90782852
6.68082728 11.37839580 15.65002692
8.09391080 12.38905050 6.30843070
5.97713319 7.74597660 15.29919512
4.55391971 12.55755210 15.20463054
6.67888248 7.58409060 6.34521140
4.55930242 7.75010850 15.29229548
6.67338910 12.37534470 6.30432836
8.09697233 7.58738790 6.35045158
5.98076388 12.55082160 15.22513542
4.53670874 13.39851360 6.98007464
6.68381197 6.69545250 14.64381468
8.09833046 13.52887650 14.58160660
5.97374492 6.55744890 7.03258578
8.10204989 6.69232500 14.64838760
5.96164279 13.42162680 6.95114178
4.55270710 6.55679820 7.03045596
6.69399939 13.60654230 14.60501504
8.07514603 14.37295950 7.74501024
5.97861950 5.83949190 13.75047850
4.53825030 14.53275300 13.68154062
6.67954786 5.72829840 7.95131392
4.55817277 5.83940850 13.74961654
6.66677185 14.34091830 7.76398040
8.09826263 5.72790660 7.95213870
5.99883420 14.64556350 13.79867522
4.51494381 14.95764120 8.88266390
6.68361324 5.22435690 12.67895574
8.12290634 14.96716200 12.55348710
5.97399550 5.15048370 9.04607198
8.10254510 5.22558930 12.67982892
5.94916513 15.04750890 8.81260116
4.55507537 5.15184660 9.04550724
6.67329254 15.02273340 12.54667612
8.09995430 15.31643580 10.03756864
5.97646747 4.89043740 11.48579366
4.54689837 15.63804030 11.38661436
6.68075843 4.86590580 10.24972630
4.55762486 4.89021930 11.48514378
6.64876035 15.33365130 10.04751000
8.10120346 4.86613380 10.25062896
5.98926507 15.34929120 11.33913814
12.34228356 9.98217060 5.79260638
10.22728840 10.13148330 15.85166726
8.80779010 10.13095440 15.84999614
10.92218992 9.98591160 5.80129594
8.80070892 11.21166990 5.92322038
10.93375196 8.90251410 15.72809832
12.35962373 11.36063580 15.67540414
10.21962021 8.75653740 5.93826288
12.35630006 8.90398800 15.72535470
10.21838482 11.21541120 5.93602284
8.80229026 8.75403060 5.93459130
10.93798309 11.35855020 15.67649204
12.34208806 12.38396550 6.32798738
10.22765866 7.73338110 15.32330888
8.81011264 12.50087640 15.23765364
10.92625037 7.59027120 6.35467206
8.80769830 7.73433300 15.31980824
10.92376412 12.39188790 6.33595578
12.34394157 7.58906700 6.35165124
10.23720348 12.50592780 15.22984144
8.79341694 13.46179200 6.93384648
10.93437620 6.69219480 14.65330086
12.36388478 13.53400410 14.53110274
10.22283950 6.56047650 7.03830050
12.35347891 6.69331110 14.65220306
10.22620703 13.46976030 6.95560096
8.80269673 6.55970430 7.03769594
10.95204243 13.53129420 14.54354682
12.34764723 14.35050600 7.80776128
10.22876808 5.84001930 13.75533566
8.82361557 14.36992800 13.66542364
10.92944943 5.72901060 7.95335552
8.80786796 5.83947720 13.75406692
10.93750148 14.39512590 7.77136976
12.34791311 5.72977020 7.95282620
10.25588138 14.36870040 13.62894104
8.78000326 15.12141570 8.77240694
10.93338493 5.22822360 12.68135946
12.35948841 14.97498030 12.52517420
10.22436406 5.15062260 9.04802954
12.35256210 5.22869880 12.68110624
10.24095232 15.18425640 8.77831768
8.80557415 5.15002380 9.04763024
10.95029687 14.97574380 12.53933714
12.36718516 15.36500220 10.06862010
10.22663815 4.89415500 11.48806098
8.81301862 15.32029770 11.31522810
10.93106511 4.86838980 10.25177362
8.80794820 4.89281160 11.48724940
10.93248495 15.46704990 10.05184752
12.35134082 4.86937770 10.25147332
10.24136151 15.38653050 11.34516768
16.59049159 9.97095300 5.75823556
14.48367173 10.13843310 15.83842942
13.06445580 10.13581080 15.84495990
15.16915321 9.97513080 5.76712510
13.04599414 11.20992990 5.92029416
15.18857673 8.90833650 15.71559132
16.60901666 11.36915550 15.65097556
14.46615680 8.74904490 5.91842526
16.60887573 8.91187170 15.70643294
14.46341555 11.20526520 5.90674128
13.04752533 8.75304630 5.92795148
15.18979478 11.36520060 15.66326168
16.58876830 12.36632160 6.30632288
14.48158413 7.73863230 15.31607748
13.06669708 12.51283350 15.22743508
15.17463282 7.58509980 6.34137042
13.06073246 7.73755290 15.31934162
15.17027147 12.37308960 6.31058340
16.59356060 7.58326410 6.33702982
14.48502085 12.51648780 15.22188470
13.05000954 13.43715630 6.96828088
15.18605427 6.69538920 14.64914440
16.60107443 13.54959570 14.51813330
14.47183208 6.56033550 7.03380524
16.60473266 6.69579900 14.64647008
14.47028100 13.42393320 6.96608484
13.05120379 6.56064720 7.03623954
15.18478590 13.54208280 14.52207372
16.59048479 14.28046680 7.84759844
14.47908751 5.84146860 13.75400202
13.06298581 14.36811210 13.60455756
15.17880462 5.73164430 7.95122592
13.05828395 5.84189640 13.75516010
15.17683517 14.29421850 7.84014902
16.59776929 5.73230790 7.94988436
14.47689995 14.37204450 13.60745540
13.06160966 14.99020170 8.88119254
15.18305309 5.22857640 12.68044184
16.59008495 14.98900860 12.52929458
14.47431799 5.15435490 9.04735414
16.60247217 5.22707100 12.67945008
14.47350692 14.94541170 8.89543952
13.05549391 5.15295690 9.04813030
15.17815216 14.97426360 12.52435822
16.58923835 15.28256490 10.09314526
14.47625922 4.89582990 11.48724214
13.05985509 15.30839280 11.31921142
15.18064742 4.87096710 10.25066724
13.05769388 4.89592110 11.48806604
15.18047249 15.27826980 10.08916634
16.60089253 4.87085970 10.24967306
14.46999234 15.28901580 11.32557778
8.25634971 17.24851980 9.30932442
10.56308345 17.34339660 9.21368184
9.30629929 17.31588360 11.60821970
6.47475328 16.60582440 14.60840194
8.69787677 16.46413020 13.90579652
6.74569401 17.17696590 12.21370700
3.55558009 17.31961950 9.37117544
5.99825552 17.22872790 9.01950126
4.82015858 17.79634620 11.23383008
--------------------------------------------------------------------------------------------------------
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 446485. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24841. kBytes
fftplans : 47068. kBytes
grid : 124036. kBytes
one-center: 3374. kBytes
wavefun : 217166. 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 1708
Maximum index for augmentation-charges 622 (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 : 1476
total energy-change (2. order) : 0.7808215E+04 (-0.3405773E+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 = 248423.06065308
-Hartree energ DENC = -285434.96944485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.96859220
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.06000515
eigenvalues EBANDS = -6379.33731402
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7808.21537900 eV
energy without entropy = 7808.15537385 energy(sigma->0) = 7808.19537728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.8340498E+04 (-0.7945565E+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 = 248423.06065308
-Hartree energ DENC = -285434.96944485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.96859220
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.02924293
eigenvalues EBANDS = -14719.74561066
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.28216572 eV
energy without entropy = -532.25292279 energy(sigma->0) = -532.27241807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1526587E+04 (-0.1500833E+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 = 248423.06065308
-Hartree energ DENC = -285434.96944485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.96859220
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.11659980
eigenvalues EBANDS = -16246.47840354
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2058.86911588 eV
energy without entropy = -2058.98571567 energy(sigma->0) = -2058.90798247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.6586166E+02 (-0.6433984E+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 = 248423.06065308
-Hartree energ DENC = -285434.96944485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.96859220
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.15245618
eigenvalues EBANDS = -16312.37592210
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2124.73077806 eV
energy without entropy = -2124.88323423 energy(sigma->0) = -2124.78159678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.2260575E+01 (-0.2226198E+01)
number of electron 957.9999382 magnetization
augmentation part 60.5345473 magnetization
Broyden mixing:
rms(total) = 0.82356E+01 rms(broyden)= 0.82338E+01
rms(prec ) = 0.89984E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -285434.96944485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.96859220
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.14788169
eigenvalues EBANDS = -16314.63192247
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2126.99135291 eV
energy without entropy = -2127.13923460 energy(sigma->0) = -2127.04064681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.1506430E+03 (-0.5202574E+02)
number of electron 957.9999422 magnetization
augmentation part 83.3885768 magnetization
Broyden mixing:
rms(total) = 0.54087E+02 rms(broyden)= 0.54087E+02
rms(prec ) = 0.54544E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0109
0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286351.69143192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3299.45324467
PAW double counting = 55735.06496144 -55790.67396661
entropy T*S EENTRO = -0.32383420
eigenvalues EBANDS = -15515.75949813
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2277.63433963 eV
energy without entropy = -2277.31050543 energy(sigma->0) = -2277.52639490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.9801976E+01 (-0.2207435E+02)
number of electron 957.9999434 magnetization
augmentation part 80.4728830 magnetization
Broyden mixing:
rms(total) = 0.15134E+03 rms(broyden)= 0.15134E+03
rms(prec ) = 0.15153E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0093
0.0155 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286395.95675406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3301.55726867
PAW double counting = 57331.92294104 -57385.96491342
entropy T*S EENTRO = -0.25959506
eigenvalues EBANDS = -15465.42749576
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2267.83236348 eV
energy without entropy = -2267.57276842 energy(sigma->0) = -2267.74583180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.1534300E+01 (-0.3718115E+01)
number of electron 957.9999433 magnetization
augmentation part 80.0015756 magnetization
Broyden mixing:
rms(total) = 0.17139E+03 rms(broyden)= 0.17139E+03
rms(prec ) = 0.17157E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0097
0.0080 0.0113 0.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286402.10183546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3302.21357862
PAW double counting = 56986.48551628 -57040.30140674
entropy T*S EENTRO = -0.29654499
eigenvalues EBANDS = -15458.59355673
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2266.29806393 eV
energy without entropy = -2266.00151893 energy(sigma->0) = -2266.19921559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.2707298E+01 (-0.3755809E+00)
number of electron 957.9999432 magnetization
augmentation part 79.6140654 magnetization
Broyden mixing:
rms(total) = 0.18327E+03 rms(broyden)= 0.18327E+03
rms(prec ) = 0.18344E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0157
0.0213 0.0213 0.0101 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286405.86539004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3302.50513367
PAW double counting = 57046.14463149 -57099.83886151
entropy T*S EENTRO = -0.26595308
eigenvalues EBANDS = -15452.56651149
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2263.59076585 eV
energy without entropy = -2263.32481278 energy(sigma->0) = -2263.50211483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) : 0.1136801E+02 (-0.6758964E-01)
number of electron 957.9999434 magnetization
augmentation part 80.0849580 magnetization
Broyden mixing:
rms(total) = 0.16947E+03 rms(broyden)= 0.16947E+03
rms(prec ) = 0.16964E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0296
0.0428 0.0428 0.0280 0.0265 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286421.26550144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3303.06959049
PAW double counting = 56519.10113844 -56572.28453700
entropy T*S EENTRO = -0.22919542
eigenvalues EBANDS = -15426.91043319
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2252.22275301 eV
energy without entropy = -2251.99355759 energy(sigma->0) = -2252.14635453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.5062641E-02 (-0.4424472E-02)
number of electron 957.9999433 magnetization
augmentation part 80.0689573 magnetization
Broyden mixing:
rms(total) = 0.16950E+03 rms(broyden)= 0.16950E+03
rms(prec ) = 0.16967E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0518
0.0916 0.0916 0.0313 0.0443 0.0443 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286421.33550052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3302.99394320
PAW double counting = 56526.11680078 -56579.29951792
entropy T*S EENTRO = -0.23072156
eigenvalues EBANDS = -15426.76900473
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2252.22781565 eV
energy without entropy = -2251.99709409 energy(sigma->0) = -2252.15090846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) :-0.2818602E+01 (-0.2753547E-01)
number of electron 957.9999434 magnetization
augmentation part 80.2096849 magnetization
Broyden mixing:
rms(total) = 0.16937E+03 rms(broyden)= 0.16937E+03
rms(prec ) = 0.16954E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0998
0.1873 0.1873 0.1431 0.1003 0.0317 0.0415 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286430.52906671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3303.50566880
PAW double counting = 56471.92560697 -56524.06791170
entropy T*S EENTRO = -0.20754949
eigenvalues EBANDS = -15421.96935079
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2255.04641781 eV
energy without entropy = -2254.83886832 energy(sigma->0) = -2254.97723465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) : 0.2551537E+02 (-0.2398468E+00)
number of electron 957.9999435 magnetization
augmentation part 80.1154442 magnetization
Broyden mixing:
rms(total) = 0.16940E+03 rms(broyden)= 0.16940E+03
rms(prec ) = 0.16955E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
0.8586 0.8586 0.3111 0.3111 0.1266 0.0317 0.0412 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286476.83684812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3305.10992509
PAW double counting = 56263.56765312 -56312.70792208
entropy T*S EENTRO = -0.00872071
eigenvalues EBANDS = -15354.95132390
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2229.53105148 eV
energy without entropy = -2229.52233078 energy(sigma->0) = -2229.52814458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.5033573E+02 (-0.2890847E+01)
number of electron 957.9999442 magnetization
augmentation part 80.4255867 magnetization
Broyden mixing:
rms(total) = 0.17142E+03 rms(broyden)= 0.17142E+03
rms(prec ) = 0.17161E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4228
1.2625 1.2625 0.4018 0.4018 0.2693 0.1270 0.0317 0.0412 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -286780.20852580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3320.11611518
PAW double counting = 69213.74392353 -69236.55509733
entropy T*S EENTRO = -0.15743535
eigenvalues EBANDS = -15143.10194236
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.86677702 eV
energy without entropy = -2279.70934167 energy(sigma->0) = -2279.81429857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.7957420E+02 (-0.6702976E+01)
number of electron 957.9999450 magnetization
augmentation part 80.0473338 magnetization
Broyden mixing:
rms(total) = 0.17348E+03 rms(broyden)= 0.17348E+03
rms(prec ) = 0.17361E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5309
1.5987 1.5987 0.6036 0.6036 0.3994 0.2969 0.1270 0.0317 0.0412 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -287193.06371726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3334.64423596
PAW double counting = 106206.74619302 -106206.95624007
entropy T*S EENTRO = 0.09733709
eigenvalues EBANDS = -14688.05656833
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2200.29257448 eV
energy without entropy = -2200.38991157 energy(sigma->0) = -2200.32502017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3174444E+02 (-0.2022218E+01)
number of electron 957.9999461 magnetization
augmentation part 80.2596864 magnetization
Broyden mixing:
rms(total) = 0.17656E+03 rms(broyden)= 0.17656E+03
rms(prec ) = 0.17671E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.7637 1.7637 0.8128 0.8128 0.4361 0.4361 0.2859 0.1270 0.0317 0.0412
0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -287499.47156784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3350.03683846
PAW double counting = 178221.21494882 -178196.57117341
entropy T*S EENTRO = 0.15025406
eigenvalues EBANDS = -14453.69250095
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2232.03701575 eV
energy without entropy = -2232.18726981 energy(sigma->0) = -2232.08710043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.8797707E+01 (-0.2600137E+01)
number of electron 957.9999456 magnetization
augmentation part 80.1569977 magnetization
Broyden mixing:
rms(total) = 0.18088E+03 rms(broyden)= 0.18087E+03
rms(prec ) = 0.18100E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
1.8332 1.8332 0.8553 0.8553 0.4321 0.4321 0.1270 0.0412 0.0317 0.0077
0.2787 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -287739.35068562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3357.18883923
PAW double counting = 255747.06490117 -255707.97051248
entropy T*S EENTRO = 0.04834139
eigenvalues EBANDS = -14226.51637745
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2223.23930865 eV
energy without entropy = -2223.28765004 energy(sigma->0) = -2223.25542245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.1376930E+02 (-0.2905118E+01)
number of electron 957.9999457 magnetization
augmentation part 80.1757658 magnetization
Broyden mixing:
rms(total) = 0.18586E+03 rms(broyden)= 0.18586E+03
rms(prec ) = 0.18598E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
1.8203 1.8203 0.8827 0.8827 0.4319 0.4319 0.1270 0.0412 0.0317 0.0077
0.2888 0.2888 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 248423.06065308
-Hartree energ DENC = -287814.60785415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3359.56717971
PAW double counting = 309153.30493888 -309109.04142232
entropy T*S EENTRO = 0.08053852
eigenvalues EBANDS = -14172.60817317
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2237.00860742 eV
energy without entropy = -2237.08914594 energy(sigma->0) = -2237.03545359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------