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 2024.07.01 22:19:42
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical spectra LSDA+U ,O(s)\=13eV, MC-H8, H\=3.7% from job 765
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 = 2
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 0 -1
LDAUU = 0 13.0 0
LDAUJ = 0 0 0
LMAXMIX = 0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical spectra LSDA+U ,O(s)=13eV, MC-H8
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 0.067 0.110 0.005- 72 1.61 58 1.62 73 1.63 60 1.66
2 0.232 0.096 0.382- 93 1.63 113 1.63 59 1.68 64 1.70
3 0.069 0.195 0.205- 74 1.62 60 1.64 63 1.68 158 1.69
4 0.245 0.076 0.898- 67 1.62 72 1.62 121 1.62 101 1.64
5 0.111 0.239 0.595- 71 1.62 82 1.63 165 1.64 68 1.70
6 0.268 0.228 0.744- 67 1.62 70 1.62 71 1.63 69 1.64
7 0.288 0.375 0.337- 129 1.63 75 1.64 80 1.69 61 1.79
8 0.052 0.589 0.160- 90 1.62 79 1.63 173 1.64 76 1.66
9 0.259 0.557 0.223- 75 1.62 79 1.63 77 1.65 78 1.72
10 0.128 0.431 0.491- 82 1.63 81 1.64 80 1.66 84 1.68
11 0.241 0.384 0.894- 205 1.62 137 1.63 69 1.64 88 1.69
12 0.102 0.613 0.618- 98 1.65 84 1.65 181 1.66 87 1.72
13 0.074 0.744 0.006- 90 1.62 92 1.62 104 1.62 105 1.63
14 0.251 0.744 0.345- 91 1.62 77 1.64 96 1.64 145 1.65
15 0.098 0.928 0.107- 58 1.62 95 1.62 189 1.62 92 1.62
16 0.264 0.934 0.237- 91 1.62 95 1.63 94 1.63 93 1.64
17 0.069 0.772 0.469- 96 1.62 100 1.64 98 1.64 97 1.70
18 0.226 0.708 0.859- 104 1.63 99 1.64 153 1.68 85 1.72
19 0.032 0.927 0.621- 100 1.63 66 1.69 103 1.71 197 1.78
20 0.216 0.910 0.765- 99 1.62 101 1.63 103 1.70 102 1.85
21 0.437 0.053 0.988- 121 1.63 106 1.63 108 1.67 120 1.72
22 0.453 0.231 0.130- 122 1.62 111 1.65 108 1.66 62 1.73
23 0.640 0.252 0.247- 109 1.62 110 1.64 111 1.64 107 1.70
24 0.370 0.037 0.516- 206 1.62 116 1.64 113 1.65 114 1.69
25 0.451 0.193 0.627- 70 1.62 119 1.63 116 1.64 130 1.65
26 0.606 0.244 0.764- 119 1.62 117 1.64 118 1.65 115 1.69
27 0.419 0.419 0.017- 137 1.61 122 1.63 136 1.67 124 1.70
28 0.594 0.423 0.376- 128 1.62 109 1.62 123 1.66 176 1.73
29 0.549 0.604 0.245- 126 1.62 125 1.68 123 1.69 127 1.72
30 0.431 0.356 0.494- 128 1.62 130 1.63 129 1.63 132 1.68
31 0.574 0.427 0.866- 117 1.63 136 1.64 131 1.64 184 1.71
32 0.584 0.591 0.731- 134 1.62 133 1.62 131 1.62 135 1.73
33 0.402 0.711 0.003- 152 1.62 140 1.64 153 1.69 138 1.74
34 0.437 0.888 0.121- 94 1.64 143 1.64 106 1.64 140 1.65
35 0.602 0.881 0.253- 142 1.62 143 1.64 141 1.66 139 1.70
36 0.434 0.768 0.451- 145 1.63 148 1.67 144 1.70 146 1.70
37 0.569 0.751 0.871- 147 1.61 152 1.61 200 1.62 133 1.63
38 0.534 0.929 0.747- 147 1.61 149 1.69 150 1.73 151 1.78
39 0.741 0.128 0.984- 167 1.61 156 1.64 154 1.67 168 1.71
40 0.932 0.071 0.413- 188 1.61 159 1.63 155 1.69 65 1.69
41 0.751 0.328 0.082- 156 1.63 110 1.66 203 1.69 169 1.71
42 0.722 0.098 0.469- 159 1.62 163 1.62 161 1.63 160 1.72
43 0.914 0.090 0.853- 167 1.61 73 1.64 162 1.64 196 1.70
44 0.725 0.276 0.587- 163 1.63 118 1.63 166 1.65 177 1.70
45 0.912 0.243 0.696- 165 1.63 164 1.65 162 1.65 166 1.66
46 0.919 0.452 0.440- 170 1.62 157 1.62 81 1.63 175 1.69
47 0.728 0.601 0.124- 174 1.63 126 1.63 185 1.63 171 1.68
48 0.877 0.597 0.282- 170 1.62 174 1.62 173 1.63 172 1.70
49 0.859 0.394 0.849- 164 1.63 183 1.69 89 1.69 207 1.69
50 0.761 0.593 0.607- 134 1.62 182 1.63 193 1.64 179 1.68
51 0.925 0.639 0.738- 181 1.63 182 1.64 180 1.65 178 1.70
52 0.743 0.778 0.992- 200 1.62 187 1.62 199 1.63 185 1.64
53 0.761 0.953 0.127- 142 1.62 187 1.63 190 1.66 154 1.67
54 0.941 0.914 0.260- 189 1.61 188 1.62 190 1.65 186 1.74
55 0.736 0.749 0.469- 193 1.64 195 1.64 192 1.67 191 1.70
56 0.916 0.800 0.877- 199 1.63 105 1.63 180 1.64 194 1.69
57 0.722 0.924 0.603- 195 1.64 161 1.65 150 1.72 198 1.76
58 0.052 0.007 0.043- 15 1.62 1 1.62
59 0.210 0.187 0.315- 63 1.49 2 1.68
60 0.052 0.178 0.095- 3 1.64 1 1.66
61 0.316 0.323 0.229- 62 1.53 7 1.79
62 0.371 0.234 0.217- 61 1.53 22 1.73
63 0.175 0.153 0.225- 59 1.49 3 1.68
64 0.148 0.094 0.464- 68 1.50 2 1.70
65 0.949 0.058 0.527- 66 1.48 40 1.69
66 0.032 0.036 0.582- 65 1.48 19 1.69
67 0.279 0.148 0.821- 4 1.62 6 1.62
68 0.136 0.193 0.491- 64 1.50 5 1.70
69 0.257 0.325 0.800- 11 1.64 6 1.64
70 0.356 0.224 0.676- 6 1.62 25 1.62
71 0.178 0.210 0.679- 5 1.62 6 1.63
72 0.169 0.121 0.965- 1 1.61 4 1.62
73 0.997 0.127 0.919- 1 1.63 43 1.64
74 0.072 0.303 0.234- 212 0.97 3 1.62
75 0.300 0.477 0.289- 9 1.62 7 1.64
76 0.006 0.516 0.085- 201 1.48 8 1.66
77 0.270 0.653 0.282- 14 1.64 9 1.65
78 0.304 0.541 0.115- 124 1.50 9 1.72
79 0.148 0.551 0.202- 8 1.63 9 1.63
80 0.198 0.400 0.406- 10 1.66 7 1.69
81 0.031 0.451 0.437- 46 1.63 10 1.64
82 0.126 0.345 0.563- 10 1.63 5 1.63
83 0.315 0.478 0.567- 204 1.42 132 1.47
84 0.139 0.522 0.561- 12 1.65 10 1.68
85 0.217 0.631 0.770- 87 1.53 18 1.72
86 0.494 0.714 0.623- 135 1.47 146 1.49
87 0.185 0.671 0.678- 85 1.53 12 1.72
88 0.185 0.312 0.966- 202 1.48 11 1.69
89 0.876 0.334 0.947- 203 1.49 49 1.69
90 0.070 0.678 0.095- 13 1.62 8 1.62
91 0.253 0.830 0.275- 14 1.62 16 1.62
92 0.119 0.840 0.042- 15 1.62 13 1.62
93 0.237 0.002 0.323- 2 1.63 16 1.64
94 0.366 0.939 0.192- 16 1.63 34 1.64
95 0.195 0.958 0.152- 15 1.62 16 1.63
96 0.151 0.748 0.397- 17 1.62 14 1.64
97 0.980 0.819 0.410- 186 1.47 17 1.70
98 0.062 0.682 0.537- 17 1.64 12 1.65
99 0.230 0.809 0.808- 20 1.62 18 1.64
100 0.073 0.857 0.543- 19 1.63 17 1.64
101 0.200 0.987 0.845- 20 1.63 4 1.64
102 0.334 0.953 0.747- 151 1.57 20 1.85
103 0.121 0.921 0.698- 20 1.70 19 1.71
104 0.133 0.702 0.921- 13 1.62 18 1.63
105 0.971 0.762 0.967- 13 1.63 56 1.63
106 0.475 0.964 0.046- 21 1.63 34 1.64
107 0.694 0.165 0.302- 160 1.49 23 1.70
108 0.449 0.144 0.057- 22 1.66 21 1.67
109 0.600 0.329 0.317- 23 1.62 28 1.62
110 0.728 0.288 0.187- 23 1.64 41 1.66
111 0.553 0.221 0.182- 23 1.64 22 1.65
112 0.519 0.020 0.292- 214 0.99 141 1.48
113 0.331 0.106 0.435- 2 1.63 24 1.65
114 0.407 0.948 0.451- 148 1.48 24 1.69
115 0.678 0.178 0.828- 168 1.51 26 1.69
116 0.448 0.092 0.576- 25 1.64 24 1.64
117 0.557 0.323 0.827- 31 1.63 26 1.64
118 0.672 0.292 0.685- 44 1.63 26 1.65
119 0.529 0.187 0.707- 26 1.62 25 1.63
120 0.463 0.044 0.874- 149 1.50 21 1.72
121 0.328 0.046 0.967- 4 1.62 21 1.63
122 0.447 0.323 0.067- 22 1.62 27 1.63
123 0.578 0.507 0.301- 28 1.66 29 1.69
124 0.383 0.475 0.113- 78 1.50 27 1.70
125 0.518 0.655 0.345- 144 1.48 29 1.68
126 0.637 0.630 0.183- 29 1.62 47 1.63
127 0.456 0.633 0.178- 138 1.53 29 1.72
128 0.508 0.422 0.448- 30 1.62 28 1.62
129 0.362 0.332 0.409- 7 1.63 30 1.63
130 0.475 0.267 0.545- 30 1.63 25 1.65
131 0.548 0.500 0.784- 32 1.62 31 1.64
132 0.382 0.405 0.586- 83 1.47 30 1.68
133 0.612 0.671 0.804- 32 1.62 37 1.63
134 0.673 0.566 0.670- 32 1.62 50 1.62
135 0.490 0.622 0.666- 86 1.47 32 1.73
136 0.512 0.449 0.958- 31 1.64 27 1.67
137 0.339 0.412 0.940- 27 1.61 11 1.63
138 0.466 0.638 0.074- 127 1.53 33 1.74
139 0.663 0.794 0.300- 192 1.48 35 1.70
140 0.387 0.805 0.063- 33 1.64 34 1.65
141 0.558 0.940 0.340- 112 1.48 35 1.66
142 0.673 0.945 0.195- 53 1.62 35 1.62
143 0.525 0.847 0.178- 34 1.64 35 1.64
144 0.485 0.751 0.348- 125 1.48 36 1.70
145 0.326 0.751 0.430- 36 1.63 14 1.65
146 0.495 0.698 0.522- 86 1.49 36 1.70
147 0.544 0.835 0.804- 37 1.61 38 1.61
148 0.452 0.871 0.500- 114 1.48 36 1.67
149 0.548 0.018 0.820- 120 1.50 38 1.69
150 0.629 0.931 0.675- 57 1.72 38 1.73
151 0.423 0.916 0.697- 102 1.57 38 1.78
152 0.478 0.713 0.921- 37 1.61 33 1.62
153 0.309 0.691 0.937- 18 1.68 33 1.69
154 0.745 0.051 0.068- 39 1.67 53 1.67
155 0.991 0.156 0.360- 158 1.51 40 1.69
156 0.741 0.233 0.023- 41 1.63 39 1.64
157 0.879 0.349 0.426- 215 0.97 46 1.62
158 0.983 0.139 0.258- 155 1.51 3 1.69
159 0.824 0.102 0.424- 42 1.62 40 1.63
160 0.647 0.121 0.382- 107 1.49 42 1.72
161 0.704 0.999 0.520- 42 1.63 57 1.65
162 0.903 0.147 0.757- 43 1.64 45 1.65
163 0.701 0.173 0.548- 42 1.62 44 1.63
164 0.903 0.325 0.773- 49 1.63 45 1.65
165 0.006 0.236 0.637- 45 1.63 5 1.64
166 0.835 0.269 0.615- 44 1.65 45 1.66
167 0.824 0.099 0.916- 39 1.61 43 1.61
168 0.645 0.133 0.916- 115 1.51 39 1.71
169 0.691 0.426 0.107- 171 1.49 41 1.71
170 0.879 0.515 0.357- 48 1.62 46 1.62
171 0.708 0.511 0.054- 169 1.49 47 1.68
172 0.815 0.687 0.324- 191 1.48 48 1.70
173 0.981 0.615 0.244- 48 1.63 8 1.64
174 0.811 0.576 0.194- 48 1.62 47 1.63
175 0.900 0.501 0.544- 179 1.48 46 1.69
176 0.688 0.426 0.449- 177 1.52 28 1.73
177 0.687 0.330 0.491- 176 1.52 44 1.70
178 0.885 0.576 0.828- 207 1.47 51 1.70
179 0.804 0.489 0.577- 175 1.48 50 1.68
180 0.941 0.742 0.783- 56 1.64 51 1.65
181 0.017 0.596 0.691- 51 1.63 12 1.66
182 0.841 0.649 0.663- 50 1.63 51 1.64
183 0.748 0.411 0.821- 184 1.49 49 1.69
184 0.686 0.437 0.899- 183 1.49 31 1.71
185 0.756 0.684 0.054- 47 1.63 52 1.64
186 0.963 0.808 0.311- 97 1.47 54 1.74
187 0.763 0.868 0.055- 52 1.62 53 1.63
188 0.942 0.982 0.348- 40 1.61 54 1.62
189 0.027 0.910 0.191- 54 1.61 15 1.62
190 0.852 0.940 0.195- 54 1.65 53 1.66
191 0.836 0.727 0.415- 172 1.48 55 1.70
192 0.657 0.798 0.402- 139 1.48 55 1.67
193 0.718 0.650 0.521- 50 1.64 55 1.64
194 0.951 0.911 0.882- 196 1.49 56 1.69
195 0.735 0.824 0.554- 57 1.64 55 1.64
196 0.928 0.981 0.812- 194 1.49 43 1.70
197 0.916 0.890 0.624- 198 1.57 19 1.78
198 0.829 0.946 0.655- 197 1.57 57 1.76
199 0.808 0.782 0.901- 56 1.63 52 1.63
200 0.639 0.781 0.952- 37 1.62 52 1.62
201 0.999 0.433 0.142- 213 0.99 76 1.48
202 0.174 0.365 0.052- 208 0.99 88 1.48
203 0.842 0.381 0.032- 89 1.49 41 1.69
204 0.361 0.556 0.534- 209 1.00 83 1.42
205 0.186 0.479 0.878- 210 0.97 11 1.62
206 0.285 0.009 0.583- 211 0.99 24 1.62
207 0.929 0.486 0.841- 178 1.47 49 1.69
208 0.216 0.332 0.094- 202 0.99
209 0.395 0.578 0.589- 204 1.00
210 0.122 0.479 0.859- 205 0.97
211 0.306 0.999 0.647- 206 0.99
212 0.031 0.325 0.282- 74 0.97
213 0.049 0.395 0.115- 201 0.99
214 0.560 0.067 0.320- 112 0.99
215 0.887 0.307 0.477- 157 0.97
LATTYP: Found a simple cubic cell.
ALAT = 14.5499999960
Lattice vectors:
A1 = ( 14.5323981000, 0.7095683100, -0.0917505400)
A2 = ( -0.7094898400, 14.5326841900, 0.0146420000)
A3 = ( 0.0923554100, -0.0101503300, 14.5497033500)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 3080.2714
direct lattice vectors reciprocal lattice vectors
14.532398100 0.709568310 -0.091750540 0.068645378 0.003351724 -0.000433394
-0.709489840 14.532684190 0.014642000 -0.003351353 0.068646729 0.000069163
0.092355410 -0.010150330 14.549703350 0.000436251 -0.000047946 0.068727121
length of vectors
14.549999996 14.550000000 14.550000004 0.068728522 0.068728522 0.068728522
position of ions in fractional coordinates (direct lattice)
0.066573770 0.110279090 0.005302440
0.232376920 0.096106290 0.382458290
0.069320610 0.195225220 0.205114230
0.245451700 0.075607300 0.898111180
0.110751540 0.239255880 0.595280510
0.267821190 0.228028270 0.744068760
0.288448600 0.375398490 0.336868610
0.052008360 0.589149050 0.159732190
0.258618980 0.556593040 0.223324210
0.128493250 0.430820960 0.490586150
0.241133560 0.383745550 0.894287700
0.102056950 0.612888110 0.617507060
0.074480670 0.743878860 0.005958370
0.251144180 0.743534680 0.345496450
0.097808280 0.927956310 0.106957140
0.263793010 0.933710870 0.236775180
0.069432040 0.771995340 0.469225120
0.226241070 0.708213510 0.858825640
0.032397850 0.926612370 0.620844260
0.216287020 0.910419250 0.765002200
0.437321740 0.052619480 0.988419150
0.452844620 0.231097730 0.130160450
0.639856900 0.252495780 0.247065510
0.369898590 0.037050640 0.516215570
0.451194860 0.192587220 0.626840480
0.606395530 0.244067150 0.764064230
0.418647360 0.418946630 0.017175910
0.594002810 0.423028110 0.376475860
0.548614700 0.604413920 0.245036930
0.431463570 0.355807800 0.493604200
0.573592610 0.427016320 0.866342860
0.583896710 0.591358240 0.731258280
0.402420460 0.711168830 0.003003750
0.437398830 0.888447000 0.120934450
0.602007920 0.881376200 0.252501700
0.434499710 0.768273580 0.451243890
0.569396530 0.750557750 0.870960730
0.533905670 0.929239870 0.746816960
0.740690480 0.128015070 0.983611020
0.931822900 0.071301730 0.412818390
0.751404020 0.328064340 0.082325920
0.722408100 0.097567160 0.469304500
0.914104000 0.089713220 0.852950640
0.725455970 0.275564750 0.587482900
0.911654470 0.242543040 0.696056740
0.919343560 0.452426240 0.439950620
0.728163110 0.600966380 0.123986160
0.877191000 0.597127760 0.281827870
0.859315860 0.393746760 0.849395440
0.761031640 0.592597550 0.606968550
0.924566880 0.639395710 0.737699950
0.742880460 0.777779300 0.992336880
0.760743350 0.953433240 0.126782680
0.940500400 0.913836130 0.259964230
0.735860950 0.749148490 0.469438860
0.916251920 0.799773160 0.877220600
0.722496700 0.924141650 0.603282750
0.052083140 0.006555930 0.043058650
0.209512100 0.187128130 0.314715340
0.051612880 0.178308420 0.095335950
0.316413050 0.323051450 0.229440900
0.370795520 0.234178000 0.216600670
0.175253460 0.152730070 0.224621460
0.148270980 0.094026760 0.463512290
0.948560030 0.057704670 0.527147140
0.031594530 0.036044300 0.581954020
0.278507010 0.148264990 0.820973010
0.136017140 0.192871280 0.491373950
0.257155660 0.325336960 0.799514830
0.355975410 0.223717730 0.676087600
0.177828810 0.210314750 0.679497610
0.169377660 0.121298350 0.965196100
0.997128190 0.127467090 0.918898230
0.071981590 0.302852440 0.234143600
0.299854180 0.476627710 0.289185620
0.006163670 0.516059450 0.084644610
0.270070650 0.652727150 0.281798000
0.304291450 0.540645290 0.115193060
0.148478990 0.550902570 0.202075840
0.198282740 0.399647540 0.405517190
0.031221430 0.450658060 0.437066530
0.125758510 0.345433160 0.562974380
0.314721920 0.477558800 0.567479570
0.138876790 0.521816360 0.560577830
0.216522280 0.630747070 0.769699170
0.494471740 0.713546130 0.623138810
0.185271090 0.671114680 0.677609970
0.184674270 0.312123220 0.965878080
0.876373580 0.334286940 0.947446090
0.070257790 0.678095080 0.095478940
0.253014720 0.829610930 0.275145850
0.118587670 0.839561900 0.042467980
0.237498290 0.001918630 0.322649440
0.366344070 0.939327500 0.191599870
0.194653870 0.958036570 0.152440690
0.151256480 0.748384930 0.397477330
0.980175810 0.819491570 0.410113570
0.061984650 0.682472800 0.537332820
0.230103750 0.808820160 0.807568670
0.072907960 0.857045320 0.542631670
0.200433820 0.986922510 0.844947640
0.334395080 0.953333960 0.746992800
0.121002770 0.921140230 0.698355850
0.132910070 0.701834270 0.920734730
0.971195600 0.762182290 0.967163200
0.474791390 0.964101400 0.045905520
0.693878080 0.164553870 0.301733970
0.449001140 0.143942540 0.056529440
0.599661110 0.328649980 0.317157270
0.728304550 0.287948490 0.186684240
0.553485920 0.220645720 0.181719490
0.518723860 0.020084910 0.291747280
0.331128560 0.106240760 0.435103740
0.407179310 0.948286010 0.451150970
0.677576790 0.177653600 0.827691140
0.447992990 0.092015190 0.576258440
0.557260000 0.323076650 0.827181450
0.671829700 0.291706860 0.684789430
0.529268270 0.187397230 0.706707180
0.462969260 0.043748780 0.873572760
0.327647100 0.045773400 0.967229640
0.447425370 0.323017950 0.067297830
0.578369330 0.507385700 0.301397240
0.383137000 0.474762110 0.113302600
0.518091920 0.654750760 0.344552850
0.637424370 0.629815090 0.183103490
0.455640460 0.633413460 0.178015580
0.508403770 0.421555190 0.447742740
0.361605070 0.331980090 0.409232610
0.475360410 0.266614450 0.544852850
0.547895330 0.499949400 0.784348580
0.382409170 0.404764480 0.585677040
0.611798780 0.670642260 0.804352730
0.673033740 0.565819380 0.670109360
0.489702920 0.622277410 0.666074210
0.512117920 0.448730790 0.958174210
0.339296610 0.411664070 0.939973000
0.465739130 0.637858400 0.073515570
0.663493110 0.793894300 0.299755450
0.386683080 0.805264520 0.062614120
0.558052410 0.939913320 0.340006610
0.673170150 0.944992260 0.194585170
0.524802150 0.846832600 0.178219440
0.485183350 0.751295550 0.347658220
0.325885280 0.750779930 0.430181140
0.494502200 0.697504920 0.522327400
0.543956990 0.835144730 0.804487540
0.451737100 0.870913870 0.500419410
0.547694550 0.018347480 0.820432110
0.628525020 0.931386930 0.674871350
0.422801600 0.915880610 0.697364240
0.477671610 0.713229440 0.920727080
0.308745070 0.691231280 0.937498690
0.745237150 0.051215190 0.068397490
0.991087350 0.156080810 0.360147150
0.741357400 0.233229680 0.023399200
0.879234550 0.349284950 0.425650320
0.982521260 0.139472970 0.258099220
0.824449610 0.102132850 0.424382370
0.646629350 0.121003500 0.381621910
0.703860430 0.999429820 0.520429040
0.902661320 0.147328000 0.756545790
0.701123070 0.173301070 0.548452000
0.903483610 0.325489170 0.772525560
0.006499990 0.236115870 0.637373180
0.835380670 0.268548930 0.615182620
0.823705430 0.099327490 0.916468620
0.644596710 0.133273180 0.915897930
0.690684960 0.425629290 0.107208850
0.879262850 0.514936260 0.356670060
0.708234070 0.511134120 0.054289950
0.815134170 0.686604950 0.323864930
0.981478730 0.614751670 0.244270410
0.811416550 0.575657980 0.194204080
0.899552070 0.500968200 0.543591150
0.688016580 0.425622320 0.449282270
0.687181200 0.330049440 0.491149330
0.885498660 0.576053650 0.827580930
0.803949680 0.489276400 0.577301450
0.940764450 0.742112060 0.783156010
0.016908790 0.595923390 0.691038400
0.840632870 0.649071530 0.662634410
0.748268350 0.411473070 0.821267570
0.686000310 0.437214430 0.898740510
0.755918940 0.684186500 0.054045170
0.962996520 0.808471720 0.311397210
0.763317360 0.868033120 0.054628770
0.941693580 0.982311870 0.347648640
0.026887390 0.910063910 0.190821560
0.851735810 0.940038780 0.194536640
0.836406690 0.726633410 0.414591880
0.657467680 0.798305120 0.401512080
0.718257970 0.650403980 0.520593660
0.951367420 0.910715610 0.882363060
0.735166570 0.823543780 0.554114540
0.927951290 0.981266270 0.811896150
0.916175360 0.889523960 0.624356390
0.829491930 0.946123550 0.654999440
0.808399750 0.782390910 0.901254810
0.639174160 0.781072780 0.951917970
0.998766020 0.432579530 0.141689750
0.173582040 0.364837230 0.052433600
0.841886650 0.380624070 0.031713530
0.361013460 0.556250090 0.533609110
0.185820950 0.479054500 0.878115340
0.285007350 0.009189140 0.582503060
0.929170860 0.485915080 0.841055120
0.215857570 0.331723750 0.093826980
0.395097390 0.578077310 0.588804330
0.121749510 0.478756270 0.859198420
0.305679270 0.998694250 0.646733180
0.031232790 0.324794240 0.282321210
0.049357220 0.395361770 0.115484400
0.559726480 0.067058300 0.319826310
0.886513360 0.306864640 0.476990170
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
----------------------------------------------------------------------------------------
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)
0.068645378 0.003351724 -0.000433394 1.000000000 -0.000000000 0.000000000
-0.003351353 0.068646729 0.000069163 0.000000000 1.000000000 -0.000000000
0.000436251 -0.000047946 0.068727121 0.000000000 0.000000000 1.000000000
Length of vectors
0.068728522 0.068728522 0.068728522
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= 792
number of dos NEDOS = 301 number of ions NIONS = 215
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 373248
max r-space proj IRMAX = 1385 max aug-charges IRDMAX= 4250
dimension x,y,z NGX = 72 NGY = 72 NGZ = 72
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 144
support grid NGXF= 144 NGYF= 144 NGZF= 144
ions per type = 57 150 8
NGX,Y,Z is equivalent to a cutoff of 8.23, 8.23, 8.23 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.45, 16.45, 16.45 a.u.
SYSTEM = Optical spectra LSDA+U ,O(s)=13eV, MC-H8
POSCAR = Optical spectra LSDA+U ,O(s)=13eV, MC-H8
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 = 2 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. 23.73 23.73 23.73*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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 = 0 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -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= -0.484E-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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1136.0000 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 = 0; SIGMA = 0.05 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 = 0.32E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.33 96.68
Fermi-wavevector in a.u.,A,eV,Ry = 1.174009 2.218555 18.752858 1.378296
Thomas-Fermi vector in A = 2.310413
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
LDA+U is selected, type is set to LDAUTYPE = 2
angular momentum for each species LDAUL = -1 0 -1
U (eV) for each species LDAUU = 0.0 13.0 0.0
J (eV) for each species LDAUJ = 0.0 0.0 0.0
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
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 224
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3080.27
direct lattice vectors reciprocal lattice vectors
14.532398100 0.709568310 -0.091750540 0.068645378 0.003351724 -0.000433394
-0.709489840 14.532684190 0.014642000 -0.003351353 0.068646729 0.000069163
0.092355410 -0.010150330 14.549703350 0.000436251 -0.000047946 0.068727121
length of vectors
14.549999996 14.550000000 14.550000004 0.068728522 0.068728522 0.068728522
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)
0.06657377 0.11027909 0.00530244
0.23237692 0.09610629 0.38245829
0.06932061 0.19522522 0.20511423
0.24545170 0.07560730 0.89811118
0.11075154 0.23925588 0.59528051
0.26782119 0.22802827 0.74406876
0.28844860 0.37539849 0.33686861
0.05200836 0.58914905 0.15973219
0.25861898 0.55659304 0.22332421
0.12849325 0.43082096 0.49058615
0.24113356 0.38374555 0.89428770
0.10205695 0.61288811 0.61750706
0.07448067 0.74387886 0.00595837
0.25114418 0.74353468 0.34549645
0.09780828 0.92795631 0.10695714
0.26379301 0.93371087 0.23677518
0.06943204 0.77199534 0.46922512
0.22624107 0.70821351 0.85882564
0.03239785 0.92661237 0.62084426
0.21628702 0.91041925 0.76500220
0.43732174 0.05261948 0.98841915
0.45284462 0.23109773 0.13016045
0.63985690 0.25249578 0.24706551
0.36989859 0.03705064 0.51621557
0.45119486 0.19258722 0.62684048
0.60639553 0.24406715 0.76406423
0.41864736 0.41894663 0.01717591
0.59400281 0.42302811 0.37647586
0.54861470 0.60441392 0.24503693
0.43146357 0.35580780 0.49360420
0.57359261 0.42701632 0.86634286
0.58389671 0.59135824 0.73125828
0.40242046 0.71116883 0.00300375
0.43739883 0.88844700 0.12093445
0.60200792 0.88137620 0.25250170
0.43449971 0.76827358 0.45124389
0.56939653 0.75055775 0.87096073
0.53390567 0.92923987 0.74681696
0.74069048 0.12801507 0.98361102
0.93182290 0.07130173 0.41281839
0.75140402 0.32806434 0.08232592
0.72240810 0.09756716 0.46930450
0.91410400 0.08971322 0.85295064
0.72545597 0.27556475 0.58748290
0.91165447 0.24254304 0.69605674
0.91934356 0.45242624 0.43995062
0.72816311 0.60096638 0.12398616
0.87719100 0.59712776 0.28182787
0.85931586 0.39374676 0.84939544
0.76103164 0.59259755 0.60696855
0.92456688 0.63939571 0.73769995
0.74288046 0.77777930 0.99233688
0.76074335 0.95343324 0.12678268
0.94050040 0.91383613 0.25996423
0.73586095 0.74914849 0.46943886
0.91625192 0.79977316 0.87722060
0.72249670 0.92414165 0.60328275
0.05208314 0.00655593 0.04305865
0.20951210 0.18712813 0.31471534
0.05161288 0.17830842 0.09533595
0.31641305 0.32305145 0.22944090
0.37079552 0.23417800 0.21660067
0.17525346 0.15273007 0.22462146
0.14827098 0.09402676 0.46351229
0.94856003 0.05770467 0.52714714
0.03159453 0.03604430 0.58195402
0.27850701 0.14826499 0.82097301
0.13601714 0.19287128 0.49137395
0.25715566 0.32533696 0.79951483
0.35597541 0.22371773 0.67608760
0.17782881 0.21031475 0.67949761
0.16937766 0.12129835 0.96519610
0.99712819 0.12746709 0.91889823
0.07198159 0.30285244 0.23414360
0.29985418 0.47662771 0.28918562
0.00616367 0.51605945 0.08464461
0.27007065 0.65272715 0.28179800
0.30429145 0.54064529 0.11519306
0.14847899 0.55090257 0.20207584
0.19828274 0.39964754 0.40551719
0.03122143 0.45065806 0.43706653
0.12575851 0.34543316 0.56297438
0.31472192 0.47755880 0.56747957
0.13887679 0.52181636 0.56057783
0.21652228 0.63074707 0.76969917
0.49447174 0.71354613 0.62313881
0.18527109 0.67111468 0.67760997
0.18467427 0.31212322 0.96587808
0.87637358 0.33428694 0.94744609
0.07025779 0.67809508 0.09547894
0.25301472 0.82961093 0.27514585
0.11858767 0.83956190 0.04246798
0.23749829 0.00191863 0.32264944
0.36634407 0.93932750 0.19159987
0.19465387 0.95803657 0.15244069
0.15125648 0.74838493 0.39747733
0.98017581 0.81949157 0.41011357
0.06198465 0.68247280 0.53733282
0.23010375 0.80882016 0.80756867
0.07290796 0.85704532 0.54263167
0.20043382 0.98692251 0.84494764
0.33439508 0.95333396 0.74699280
0.12100277 0.92114023 0.69835585
0.13291007 0.70183427 0.92073473
0.97119560 0.76218229 0.96716320
0.47479139 0.96410140 0.04590552
0.69387808 0.16455387 0.30173397
0.44900114 0.14394254 0.05652944
0.59966111 0.32864998 0.31715727
0.72830455 0.28794849 0.18668424
0.55348592 0.22064572 0.18171949
0.51872386 0.02008491 0.29174728
0.33112856 0.10624076 0.43510374
0.40717931 0.94828601 0.45115097
0.67757679 0.17765360 0.82769114
0.44799299 0.09201519 0.57625844
0.55726000 0.32307665 0.82718145
0.67182970 0.29170686 0.68478943
0.52926827 0.18739723 0.70670718
0.46296926 0.04374878 0.87357276
0.32764710 0.04577340 0.96722964
0.44742537 0.32301795 0.06729783
0.57836933 0.50738570 0.30139724
0.38313700 0.47476211 0.11330260
0.51809192 0.65475076 0.34455285
0.63742437 0.62981509 0.18310349
0.45564046 0.63341346 0.17801558
0.50840377 0.42155519 0.44774274
0.36160507 0.33198009 0.40923261
0.47536041 0.26661445 0.54485285
0.54789533 0.49994940 0.78434858
0.38240917 0.40476448 0.58567704
0.61179878 0.67064226 0.80435273
0.67303374 0.56581938 0.67010936
0.48970292 0.62227741 0.66607421
0.51211792 0.44873079 0.95817421
0.33929661 0.41166407 0.93997300
0.46573913 0.63785840 0.07351557
0.66349311 0.79389430 0.29975545
0.38668308 0.80526452 0.06261412
0.55805241 0.93991332 0.34000661
0.67317015 0.94499226 0.19458517
0.52480215 0.84683260 0.17821944
0.48518335 0.75129555 0.34765822
0.32588528 0.75077993 0.43018114
0.49450220 0.69750492 0.52232740
0.54395699 0.83514473 0.80448754
0.45173710 0.87091387 0.50041941
0.54769455 0.01834748 0.82043211
0.62852502 0.93138693 0.67487135
0.42280160 0.91588061 0.69736424
0.47767161 0.71322944 0.92072708
0.30874507 0.69123128 0.93749869
0.74523715 0.05121519 0.06839749
0.99108735 0.15608081 0.36014715
0.74135740 0.23322968 0.02339920
0.87923455 0.34928495 0.42565032
0.98252126 0.13947297 0.25809922
0.82444961 0.10213285 0.42438237
0.64662935 0.12100350 0.38162191
0.70386043 0.99942982 0.52042904
0.90266132 0.14732800 0.75654579
0.70112307 0.17330107 0.54845200
0.90348361 0.32548917 0.77252556
0.00649999 0.23611587 0.63737318
0.83538067 0.26854893 0.61518262
0.82370543 0.09932749 0.91646862
0.64459671 0.13327318 0.91589793
0.69068496 0.42562929 0.10720885
0.87926285 0.51493626 0.35667006
0.70823407 0.51113412 0.05428995
0.81513417 0.68660495 0.32386493
0.98147873 0.61475167 0.24427041
0.81141655 0.57565798 0.19420408
0.89955207 0.50096820 0.54359115
0.68801658 0.42562232 0.44928227
0.68718120 0.33004944 0.49114933
0.88549866 0.57605365 0.82758093
0.80394968 0.48927640 0.57730145
0.94076445 0.74211206 0.78315601
0.01690879 0.59592339 0.69103840
0.84063287 0.64907153 0.66263441
0.74826835 0.41147307 0.82126757
0.68600031 0.43721443 0.89874051
0.75591894 0.68418650 0.05404517
0.96299652 0.80847172 0.31139721
0.76331736 0.86803312 0.05462877
0.94169358 0.98231187 0.34764864
0.02688739 0.91006391 0.19082156
0.85173581 0.94003878 0.19453664
0.83640669 0.72663341 0.41459188
0.65746768 0.79830512 0.40151208
0.71825797 0.65040398 0.52059366
0.95136742 0.91071561 0.88236306
0.73516657 0.82354378 0.55411454
0.92795129 0.98126627 0.81189615
0.91617536 0.88952396 0.62435639
0.82949193 0.94612355 0.65499944
0.80839975 0.78239091 0.90125481
0.63917416 0.78107278 0.95191797
0.99876602 0.43257953 0.14168975
0.17358204 0.36483723 0.05243360
0.84188665 0.38062407 0.03171353
0.36101346 0.55625009 0.53360911
0.18582095 0.47905450 0.87811534
0.28500735 0.00918914 0.58250306
0.92917086 0.48591508 0.84105512
0.21585757 0.33172375 0.09382698
0.39509739 0.57807731 0.58880433
0.12174951 0.47875627 0.85919842
0.30567927 0.99869425 0.64673318
0.03123279 0.32479424 0.28232121
0.04935722 0.39536177 0.11548440
0.55972648 0.06705830 0.31982631
0.88651336 0.30686464 0.47699017
position of ions in cartesian coordinates (Angst):
0.88972434 1.64983600 0.07265546
3.34412957 1.55768758 5.54474114
0.88782780 2.88425220 2.98084948
3.59630463 1.26382564 13.04583796
1.49471323 3.54957363 8.65449650
3.79901919 3.49634772 10.80474578
3.95662011 5.65680236 4.88036961
0.35256306 8.59719923 2.32791051
3.38408207 8.27003189 3.23372221
1.60696025 6.34718008 7.13240171
3.31457763 5.73887630 12.99511541
1.10532446 8.97305782 8.98415467
0.55515854 10.86334519 0.09075075
3.15410537 10.98025174 5.01471508
0.77289136 13.55401200 1.56080783
3.19295413 13.75410101 3.43447687
0.50462667 11.26366846 6.83201943
2.86467220 10.44405941 12.48527021
-0.12926528 13.48285165 9.04369475
2.56788796 13.37654083 11.12404098
6.40928649 1.06497915 14.34185137
6.42897783 3.67847335 1.85563093
9.14232984 4.12095581 3.53971971
5.39690181 0.79567381 7.47738751
6.47819676 3.11260018 9.08176552
8.70978355 3.96947436 11.06484440
5.78829801 6.38530362 0.21762749
8.36692074 6.56539814 5.42930598
7.56649217 9.17054902 3.52372877
6.06334536 5.47198502 7.14741740
8.11272387 6.60390280 12.55865655
8.13339243 9.00091463 10.59467688
5.34384468 10.62070633 0.01719431
5.73727876 13.22065649 1.73243743
8.14661119 13.23336473 3.63149539
5.81091528 11.46880426 6.53684822
7.82262189 11.30280394 12.63096748
7.16861608 13.87561167 10.83058502
10.76402533 2.37598910 14.24516420
13.52915950 1.69320728 5.92193386
10.69454728 5.29999229 1.13367951
10.47244200 1.92574702 6.76338850
13.29924722 1.94373539 12.32762283
10.40136179 4.51349291 8.48517576
13.14072847 4.16461732 10.04732561
13.07990660 7.22283908 6.32342517
10.16702745 9.24907758 1.74595184
12.35006107 9.29743545 4.02877230
12.28700711 6.32331897 12.28537422
10.69522965 9.14587605 8.77006409
13.05065979 9.94069139 10.65784796
10.33565575 11.82027282 14.38143579
10.39068308 14.39445666 1.78881194
13.04337788 13.94520244 3.70949140
10.20566625 11.40451707 6.77364955
12.82892280 12.26409001 12.69094317
9.89965698 13.93679599 8.72482687
0.75621826 0.13179475 0.62180792
2.94101340 2.86494270 4.56253192
0.63235570 2.62695513 1.38498507
4.39022879 4.91699247 3.31399608
5.24240544 3.66414110 3.12088364
2.45923762 2.34165219 3.25433228
2.13082974 1.46696479 6.73173912
13.79259599 1.50632117 7.58364853
0.48731783 0.54033188 8.46488730
4.01800354 2.34397488 11.92153148
1.88519606 2.89446325 7.13968958
3.58010468 4.90237346 11.61387301
5.07689126 3.49694548 9.80748876
2.49781816 3.17572241 9.87325219
2.46454472 1.87317857 14.02955249
14.48509243 2.55064241 13.28007598
0.85281882 4.44995809 3.40454994
4.04614565 7.13651168 4.18703198
-0.26874864 7.50324338 1.23854459
3.48769649 9.67465077 4.08485541
4.04914085 8.07177358 1.65602207
1.78555881 8.10939792 2.93458681
2.63542955 5.94453050 5.88781391
0.17435039 6.56698863 6.36292231
1.63448514 5.10359090 8.18462964
4.28725092 7.15776782 8.23477591
1.69976179 7.67624488 8.15113955
2.77016522 9.31227262 11.18826395
6.73715669 10.71427697 9.03156452
2.27886514 9.87768223 9.85185179
2.55151582 4.65722321 14.04086568
12.58613833 5.47031656 13.70954643
0.54873060 9.90342521 1.39267273
3.11372132 12.23321205 3.99222342
1.13162474 12.28480294 0.61930889
3.47985687 0.19312911 4.67269113
4.67510983 13.90895125 2.76786264
2.16314904 14.05941581 2.21413479
1.70385706 10.97933412 5.78025723
13.70076034 12.60075109 5.88909812
0.46620369 9.95668991 7.82233877
2.84469295 11.90940519 11.74061518
0.50157752 12.50139426 7.90098934
2.29060806 14.47627815 12.28979812
4.25217049 14.08419530 10.85180143
1.16941773 13.46541125 10.16325572
1.51859260 10.28449881 13.39449887
13.66236326 11.75586711 13.99398980
6.22007697 14.34741214 0.63846570
9.99482996 2.88070062 4.32888546
6.42815834 2.40989466 0.78339809
8.51063134 5.19844764 4.56433706
10.39695643 4.69955139 2.65359412
7.90371461 3.59746612 2.59641274
7.55099604 0.65699634 4.19753727
4.77689950 1.77450530 6.30180470
5.28615877 14.06548331 6.54063866
9.79721399 3.05416934 11.98309372
6.49834922 1.64926011 8.34463304
7.94549925 5.08218880 11.98884630
9.61957761 4.70904190 9.90611350
7.62384900 3.09176344 10.23656304
6.77769345 0.95542847 12.66838740
4.81835122 0.88788067 14.04351275
6.27920096 5.01111362 0.94284157
8.07294402 7.78100941 4.33960388
5.24152463 7.17027962 1.62031766
7.09640034 9.87941030 4.97519340
8.83336789 9.60334137 2.61483918
6.18858884 9.52669889 2.55754306
7.13058832 6.48253091 6.47405013
5.05724718 5.07699146 5.92589647
6.76928658 4.20639385 7.88773653
7.67996287 7.64641451 11.36908973
5.32423645 6.14771497 8.49226750
8.48937588 10.17218075 11.65678029
9.44123937 8.69363594 9.69642592
6.73657384 9.38407788 9.65536304
7.21242412 6.87491972 13.90073373
4.72553353 6.21379701 13.65122525
6.32254195 9.59952221 1.03623744
9.10657011 12.00516621 4.31210122
5.05388821 11.97639746 0.88732917
7.47438228 14.05198857 4.90955591
9.13028519 14.20895918 2.78322935
7.04227417 12.67732473 2.55728843
6.54994915 11.25908285 5.02480860
4.24295345 11.13771901 6.24010074
6.73966994 10.48220002 7.56455074
7.38677160 12.51470344 11.66737490
5.99313527 12.97217514 7.25225876
8.02206923 0.64693717 11.88706119
8.53549426 13.97468338 9.77514780
5.55891854 13.60313180 10.12106087
6.52071908 10.69473316 13.36292236
4.08296777 10.25500569 13.62212131
10.80006316 1.27239659 0.92753717
14.32539971 2.96786168 5.15138673
10.61038783 3.91525949 0.27584643
12.56888349 5.69560435 6.11752987
14.20327230 2.72146278 3.66716239
11.94796173 2.06496015 6.10048932
9.34646923 2.21345976 5.49492872
9.56775911 15.01855247 7.52214222
13.08317703 2.77389197 10.92685433
10.11669673 3.01045746 7.91802296
12.97019915 5.36347326 11.16188843
-0.01419651 3.42954001 9.27645152
12.00636717 4.48925213 8.87801009
11.98458422 2.01866785 13.26022549
9.35756817 2.38490577 13.26885247
9.74523046 6.67453601 1.50271831
12.44539614 8.10368278 5.11631042
9.93470896 7.93014014 0.73240583
11.38862571 10.55331894 4.64740293
13.84963926 9.62793865 3.47301199
11.40134064 8.93963986 2.75959263
12.76742053 7.91318865 7.83389076
9.73804978 6.66906916 6.48002982
9.79758434 5.27912095 7.08786039
12.53614641 8.99152734 11.96824663
11.38949708 7.67509682 8.33296601
13.21737123 11.44446755 11.31923798
-0.11325519 8.66535010 10.06157784
11.81709974 10.02251205 9.57350928
10.65804609 6.50241955 11.88657028
9.74203395 6.83154080 13.01986860
10.50488296 10.47889388 0.72700308
13.44980554 12.42941521 4.45421922
10.48201634 13.15592251 0.73750736
13.02023293 14.94029536 4.98616670
-0.23731944 13.24281293 2.78725531
11.72878241 14.26367684 2.76606723
11.67774577 11.14921331 5.96608747
9.02527450 12.06395895 5.79324742
10.02463538 9.95648453 7.51810598
13.26099762 13.90124624 12.76416699
10.15061280 12.48432813 8.00680858
12.86414212 14.91063662 11.74207580
12.74077954 13.57092237 9.01316508
11.44373464 14.33164748 9.46779435
11.27612435 11.93470682 13.05027478
8.82248492 11.79495949 13.80291597
14.22064044 6.99379622 1.97624034
2.26855753 5.42470034 0.75230903
11.96751196 6.12854359 0.38975200
4.90101922 8.33455429 7.73887569
2.44163842 7.08488726 12.76628285
4.18911798 0.32986245 8.44923169
13.23600502 7.71242361 12.15896534
2.91023894 4.97304981 1.35020678
5.38595185 8.67538701 8.53914214
1.50899126 7.03528212 12.49692150
3.79341873 14.72404391 9.39635256
0.24952302 4.73942826 4.10957987
0.44743922 5.77951786 1.68152410
8.11612854 1.36845493 4.60300459
12.70950035 5.08376708 6.86322051
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 55803
maximum and minimum number of plane-waves per node : 55803 55803
maximum number of plane-waves: 55803
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 23
IXMIN= -23 IYMIN= -23 IZMIN= -23
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 96 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 541709. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22707. kBytes
fftplans : 26899. kBytes
grid : 96463. kBytes
one-center: 1320. kBytes
wavefun : 364320. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 47
(NGX =144 NGY =144 NGZ =144)
gives a total of 103823 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1136.0000000 magnetization 215.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1328
Maximum index for augmentation-charges 1011 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.6982458E+04 (-0.5129508E+05)
number of electron 1136.0000000 magnetization 215.0000000
augmentation part 1136.0000000 magnetization 215.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -28921.24563563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3703.53708482
PAW double counting = 56993.20594722 -54914.85722202
entropy T*S EENTRO = -0.05095677
eigenvalues EBANDS = -3839.20124029
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6982.45816778 eV
energy without entropy = 6982.50912455 energy(sigma->0) = 6982.48364617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.7817235E+04 (-0.7554064E+04)
number of electron 1136.0000000 magnetization 215.0000000
augmentation part 1136.0000000 magnetization 215.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -28921.24563563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3703.53708482
PAW double counting = 56993.20594722 -54914.85722202
entropy T*S EENTRO = -0.00001008
eigenvalues EBANDS = -11656.48733878
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -834.77698402 eV
energy without entropy = -834.77697394 energy(sigma->0) = -834.77697898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.5894667E+03 (-0.5819309E+03)
number of electron 1136.0000000 magnetization 215.0000000
augmentation part 1136.0000000 magnetization 215.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -28921.24563563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3703.53708482
PAW double counting = 56993.20594722 -54914.85722202
entropy T*S EENTRO = -0.02688050
eigenvalues EBANDS = -12245.92716176
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1424.24367741 eV
energy without entropy = -1424.21679692 energy(sigma->0) = -1424.23023716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.1328692E+02 (-0.1323544E+02)
number of electron 1136.0000000 magnetization 215.0000000
augmentation part 1136.0000000 magnetization 215.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -28921.24563563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3703.53708482
PAW double counting = 56993.20594722 -54914.85722202
entropy T*S EENTRO = -0.01796515
eigenvalues EBANDS = -12259.22299894
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1437.53059924 eV
energy without entropy = -1437.51263410 energy(sigma->0) = -1437.52161667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.2966339E+00 (-0.2962526E+00)
number of electron 1136.0000327 magnetization 161.3626347
augmentation part 107.3170795 magnetization 164.7230341
Broyden mixing:
rms(total) = 0.14759E+02 rms(broyden)= 0.14733E+02
rms(prec ) = 0.15485E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -28921.24563563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3703.53708482
PAW double counting = 56993.20594722 -54914.85722202
entropy T*S EENTRO = -0.01778570
eigenvalues EBANDS = -12259.51981232
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1437.82723318 eV
energy without entropy = -1437.80944748 energy(sigma->0) = -1437.81834033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.4909918E+03 (-0.2287973E+03)
number of electron 1136.0000291 magnetization 135.4683522
augmentation part 98.6628727 magnetization 132.6379162
Broyden mixing:
rms(total) = 0.13554E+02 rms(broyden)= 0.13549E+02
rms(prec ) = 0.13702E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -30992.27780255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4199.49416913
PAW double counting = 99425.49413375 -96986.55852306
entropy T*S EENTRO = -0.00382649
eigenvalues EBANDS = -10554.05379370
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -946.83545248 eV
energy without entropy = -946.83162599 energy(sigma->0) = -946.83353923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.2540422E+04 (-0.2044227E+04)
number of electron 1136.0000072 magnetization 122.2033248
augmentation part 63.4304939 magnetization 40.1293716
Broyden mixing:
rms(total) = 0.25610E+03 rms(broyden)= 0.25587E+03
rms(prec ) = 0.25595E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
0.9608 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31382.70197663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4151.67799324
PAW double counting = 132741.85630041 -129485.14726125
entropy T*S EENTRO = -0.15734146
eigenvalues EBANDS = -13473.85490782
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3487.25700306 eV
energy without entropy = -3487.09966160 energy(sigma->0) = -3487.17833233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.2241328E+04 (-0.8896063E+03)
number of electron 1136.0000309 magnetization 123.2036424
augmentation part 104.3983049 magnetization 131.8836703
Broyden mixing:
rms(total) = 0.79253E+02 rms(broyden)= 0.78871E+02
rms(prec ) = 0.78896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
0.9674 0.0398 0.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31572.18024006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4159.66987602
PAW double counting = 137455.92770103 -134561.28754939
entropy T*S EENTRO = -0.00648252
eigenvalues EBANDS = -10689.12220523
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1245.92870969 eV
energy without entropy = -1245.92222717 energy(sigma->0) = -1245.92546843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.4817948E+02 (-0.4214344E+03)
number of electron 1136.0000294 magnetization 116.9437376
augmentation part 101.0137317 magnetization 120.7140643
Broyden mixing:
rms(total) = 0.46447E+02 rms(broyden)= 0.46391E+02
rms(prec ) = 0.46448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
0.9615 0.1584 0.0895 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31585.86756201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4129.95388030
PAW double counting = 134900.82296002 -132098.68972648
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10601.39792871
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1294.10818644 eV
energy without entropy = -1294.10818644 energy(sigma->0) = -1294.10818644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.2267017E+03 (-0.3728236E+03)
number of electron 1136.0000290 magnetization 116.7144056
augmentation part 98.8042995 magnetization 115.1388262
Broyden mixing:
rms(total) = 0.53984E+02 rms(broyden)= 0.53956E+02
rms(prec ) = 0.53980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
0.9596 0.2110 0.0796 0.0551 0.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31583.67299174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4125.56327159
PAW double counting = 134238.28292869 -131423.10313514
entropy T*S EENTRO = -0.01363034
eigenvalues EBANDS = -10838.93653132
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1520.80989781 eV
energy without entropy = -1520.79626747 energy(sigma->0) = -1520.80308264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.9504900E+02 (-0.1010439E+03)
number of electron 1136.0000300 magnetization 117.0654415
augmentation part 99.4199240 magnetization 117.5201686
Broyden mixing:
rms(total) = 0.40211E+02 rms(broyden)= 0.40189E+02
rms(prec ) = 0.40214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2376
0.9583 0.2479 0.0669 0.0669 0.0386 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31586.76567564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4121.67968996
PAW double counting = 133469.54940508 -130674.80878444
entropy T*S EENTRO = -0.00017516
eigenvalues EBANDS = -10716.48555189
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1425.76090164 eV
energy without entropy = -1425.76072648 energy(sigma->0) = -1425.76081406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.6487563E+02 (-0.4970197E+02)
number of electron 1136.0000302 magnetization 112.7746834
augmentation part 99.2245780 magnetization 111.8203153
Broyden mixing:
rms(total) = 0.29782E+02 rms(broyden)= 0.29777E+02
rms(prec ) = 0.29820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2319
0.9578 0.2082 0.2082 0.0899 0.0358 0.0618 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31588.37318699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4118.46911864
PAW double counting = 132811.25854229 -130035.45883755
entropy T*S EENTRO = -0.01394383
eigenvalues EBANDS = -10627.83715317
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1360.88527017 eV
energy without entropy = -1360.87132635 energy(sigma->0) = -1360.87829826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1483852E+03 (-0.7350371E+02)
number of electron 1136.0000296 magnetization 108.7312205
augmentation part 100.1436900 magnetization 109.0079479
Broyden mixing:
rms(total) = 0.42673E+02 rms(broyden)= 0.42669E+02
rms(prec ) = 0.42691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2498
0.9580 0.3404 0.3404 0.0980 0.0980 0.0355 0.0715 0.0566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31590.20876481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4108.81608994
PAW double counting = 135093.50633582 -132256.81828613
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10825.63599574
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1509.27043047 eV
energy without entropy = -1509.27043047 energy(sigma->0) = -1509.27043047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.1258762E+02 (-0.1503994E+03)
number of electron 1136.0000301 magnetization 108.4145745
augmentation part 98.6813451 magnetization 105.5854898
Broyden mixing:
rms(total) = 0.57369E+02 rms(broyden)= 0.57325E+02
rms(prec ) = 0.57355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2330
0.9585 0.3669 0.3669 0.1034 0.1034 0.0837 0.0496 0.0354 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31600.40611363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4095.74299083
PAW double counting = 136991.20468346 -134141.55103961
entropy T*S EENTRO = -0.01820979
eigenvalues EBANDS = -10827.90055674
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1521.85805503 eV
energy without entropy = -1521.83984524 energy(sigma->0) = -1521.84895013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.4040096E+02 (-0.2701939E+02)
number of electron 1136.0000280 magnetization 108.3691477
augmentation part 99.3529738 magnetization 106.3859488
Broyden mixing:
rms(total) = 0.48839E+02 rms(broyden)= 0.48825E+02
rms(prec ) = 0.48853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2134
0.9600 0.3696 0.3696 0.1076 0.1076 0.0841 0.0486 0.0355 0.0257 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31603.08405478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4098.09851542
PAW double counting = 137107.68584527 -134261.36748205
entropy T*S EENTRO = -0.00167261
eigenvalues EBANDS = -10783.85843691
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1481.45709522 eV
energy without entropy = -1481.45542260 energy(sigma->0) = -1481.45625891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.6571367E+01 (-0.1653137E+01)
number of electron 1136.0000277 magnetization 108.1115361
augmentation part 99.4056195 magnetization 106.1903942
Broyden mixing:
rms(total) = 0.49059E+02 rms(broyden)= 0.49058E+02
rms(prec ) = 0.49086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2011
0.9594 0.3747 0.3747 0.1128 0.1128 0.0882 0.0354 0.0430 0.0396 0.0396
0.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31602.80542732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4096.95245781
PAW double counting = 137108.55481068 -134261.26401095
entropy T*S EENTRO = -0.00116290
eigenvalues EBANDS = -10790.53532007
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1488.02846230 eV
energy without entropy = -1488.02729940 energy(sigma->0) = -1488.02788085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.4521014E+01 (-0.9952074E+01)
number of electron 1136.0000273 magnetization 108.1534692
augmentation part 99.4224648 magnetization 106.2204203
Broyden mixing:
rms(total) = 0.48226E+02 rms(broyden)= 0.48226E+02
rms(prec ) = 0.48254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
0.9594 0.3758 0.3758 0.1133 0.1133 0.0543 0.0871 0.0471 0.0355 0.0419
0.0419 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31603.23516134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4096.22401225
PAW double counting = 137204.92567768 -134355.78284424
entropy T*S EENTRO = -0.00043594
eigenvalues EBANDS = -10795.75091488
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1492.54947601 eV
energy without entropy = -1492.54904008 energy(sigma->0) = -1492.54925805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.5192379E+01 (-0.2426611E+01)
number of electron 1136.0000269 magnetization 107.9427504
augmentation part 99.3936945 magnetization 105.9908623
Broyden mixing:
rms(total) = 0.48573E+02 rms(broyden)= 0.48573E+02
rms(prec ) = 0.48601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1862
0.9589 0.3755 0.3755 0.1193 0.1193 0.0785 0.0785 0.0877 0.0531 0.0531
0.0515 0.0355 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.25570399
Ewald energy TEWEN = -38318.24151522
-Hartree energ DENC = -31603.17171267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4096.67042906
PAW double counting = 137170.94296867 -134322.85247296
entropy T*S EENTRO = -0.00039035
eigenvalues EBANDS = -10790.01610907
atomic energy EATOM = 70814.05600168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1487.35709687 eV
energy without entropy = -1487.35670652 energy(sigma->0) = -1487.35690169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------