vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.11.23 22:31:02
running on 38 total cores
distrk: each k-point on 38 cores, 1 groups
distr: one band on NCORE= 1 cores, 38 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = tert-butanol on methyl-Al2O3-Ge55%, VASP MD nVE 200fs 298K (on-the-fly)
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 50
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = -3
POTIM = 4.0
NBLOCK = 10
TEBEG = 298
NWRITE = -1
ML_LMLFF = .TRUE.
ML_ISTART = 0
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.22 1.11 0.73 1.18 0.77 0.32
NPAR = 38
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 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 !!! |
| |
| 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 Ge_d 03Jul2007
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Ge_d 03Jul2007 :
energy of atom 1 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: tert-butanol on methyl-Al2O3-Ge55%, VASP
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 0.342 0.081 0.406- 131 2.05 68 2.43 67 2.50 6 2.62
2 0.341 0.040 0.189- 23 2.36 76 2.36 70 2.38 7 2.38
3 0.991 0.974 0.429- 98 1.99 49 2.50 152 2.57 6 2.73
4 0.902 0.851 0.298- 60 2.41 92 2.42 58 2.46 49 2.48
5 0.215 0.922 0.299- 73 2.41 58 2.45 76 2.45 6 2.57
6 0.167 0.009 0.366- 18 2.48 5 2.57 1 2.62 3 2.73
7 0.185 0.009 0.137- 2 2.38 56 2.38
8 0.797 0.701 0.415- 60 2.43 61 2.52 51 2.56 137 2.66
9 0.649 0.611 0.295- 93 2.37 63 2.42 15 2.42 51 2.48
10 0.779 0.728 0.189- 63 2.36 92 2.36 52 2.38 62 2.38
11 0.841 0.540 0.189- 63 2.36 88 2.36 17 2.38 35 2.38
12 0.576 0.544 0.474- 120 1.89 119 1.92 118 2.16
13 0.405 0.360 0.297- 66 2.39 20 2.44 96 2.46 53 2.49
14 0.715 0.418 0.296- 66 2.41 88 2.42 15 2.45 40 2.46
15 0.664 0.512 0.350- 9 2.42 14 2.45 61 2.50 53 2.82
16 0.591 0.295 0.432- 115 1.83 117 1.95 116 2.01 20 2.72 40 2.83
17 0.685 0.509 0.137- 11 2.38 64 2.38
18 0.154 0.100 0.300- 95 2.38 50 2.46 23 2.48 6 2.48
19 0.470 0.173 0.298- 68 2.38 90 2.38 20 2.46 23 2.49
20 0.442 0.268 0.356- 67 2.40 13 2.44 19 2.46 16 2.72
21 0.279 0.228 0.189- 23 2.36 96 2.36 54 2.38 22 2.38
22 0.435 0.259 0.137- 21 2.38 65 2.38
23 0.310 0.134 0.242- 2 2.36 21 2.36 18 2.48 19 2.49
24 0.526 0.981 0.297- 74 2.39 68 2.40 76 2.40 71 2.45
25 0.674 0.897 0.421- 97 1.78 114 1.79 74 2.43 49 2.74
26 0.716 0.915 0.189- 71 2.36 92 2.36 91 2.38 78 2.38
27 0.276 0.718 0.297- 73 2.37 83 2.37 79 2.47 81 2.49
28 0.595 0.796 0.297- 92 2.38 74 2.40 79 2.47 51 2.47
29 0.404 0.853 0.189- 76 2.36 79 2.36 78 2.38 77 2.38
30 0.466 0.665 0.189- 79 2.36 93 2.36 36 2.38 52 2.38
31 0.030 0.476 0.298- 86 2.41 84 2.43 88 2.44 32 2.47
32 0.964 0.569 0.348- 59 2.37 61 2.42 31 2.47
33 0.341 0.542 0.306- 81 2.50 53 2.56 93 2.57 84 2.57
34 0.241 0.449 0.401- 86 2.55 53 2.71
35 0.998 0.572 0.137- 11 2.38 82 2.38
36 0.310 0.634 0.137- 30 2.38 82 2.38
37 0.216 0.415 0.189- 84 2.36 96 2.36 94 2.38 42 2.38
38 0.930 0.328 0.398- 86 2.39 135 2.46 40 2.49 41 2.53
39 0.772 0.231 0.295- 90 2.34 46 2.42 40 2.44 44 2.46
40 0.751 0.325 0.354- 39 2.44 14 2.46 38 2.49 16 2.83
41 0.968 0.204 0.393- 101 1.89 95 2.41 46 2.48 38 2.53
42 0.060 0.384 0.137- 37 2.38 87 2.38
43 0.966 0.165 0.189- 44 2.36 50 2.36 48 2.38 54 2.38
44 0.935 0.259 0.242- 43 2.36 87 2.36 39 2.46 85 2.47
45 0.658 0.097 0.399- 113 1.92 68 2.36 134 2.42 46 2.43
46 0.816 0.135 0.346- 69 2.39 39 2.42 45 2.43 41 2.48
47 0.654 0.103 0.189- 71 2.36 90 2.36 48 2.38 70 2.38
48 0.810 0.134 0.137- 43 2.38 47 2.38
49 0.853 0.937 0.361- 4 2.48 3 2.50 69 2.51 25 2.74
50 0.998 0.072 0.242- 43 2.36 56 2.36 18 2.46 69 2.48
51 0.631 0.705 0.358- 75 2.42 28 2.47 9 2.48 8 2.56
52 0.623 0.697 0.137- 10 2.38 30 2.38
53 0.441 0.460 0.358- 13 2.49 33 2.56 144 2.65 34 2.71 15 2.82
54 0.123 0.197 0.137- 21 2.38 43 2.38
55 0.089 0.789 0.382- 126 1.60 73 2.29 60 2.30
56 0.029 0.978 0.189- 50 2.36 58 2.36 7 2.38 91 2.38
57 0.091 0.790 0.189- 58 2.36 83 2.36 77 2.38 62 2.38
58 0.060 0.884 0.242- 56 2.36 57 2.36 5 2.45 4 2.46
59 0.968 0.665 0.292- 60 2.32 83 2.33 63 2.36 32 2.37
60 0.922 0.749 0.347- 55 2.30 59 2.32 4 2.41 8 2.43
61 0.812 0.574 0.405- 32 2.42 136 2.48 15 2.50 8 2.52
62 0.935 0.759 0.137- 10 2.38 57 2.38
63 0.810 0.634 0.242- 59 2.36 11 2.36 10 2.36 9 2.42
64 0.529 0.478 0.189- 66 2.36 93 2.36 17 2.38 94 2.38
65 0.591 0.290 0.189- 66 2.36 90 2.36 89 2.38 22 2.38
66 0.560 0.384 0.242- 64 2.36 65 2.36 13 2.39 14 2.41
67 0.294 0.201 0.401- 130 1.71 95 2.40 20 2.40 1 2.50
68 0.497 0.077 0.350- 45 2.36 19 2.38 24 2.40 1 2.43
69 0.839 0.033 0.298- 46 2.39 71 2.40 50 2.48 49 2.51
70 0.498 0.072 0.137- 2 2.38 47 2.38
71 0.685 0.009 0.242- 26 2.36 47 2.36 69 2.40 24 2.45
72 0.398 0.821 0.400- 110 1.62 73 2.34 74 2.36 75 2.49
73 0.253 0.820 0.342- 55 2.29 72 2.34 27 2.37 5 2.41
74 0.542 0.884 0.352- 72 2.36 24 2.39 28 2.40 25 2.43
75 0.460 0.705 0.401- 81 2.35 51 2.42 138 2.42 72 2.49
76 0.373 0.947 0.242- 2 2.36 29 2.36 24 2.40 5 2.45
77 0.248 0.822 0.137- 29 2.38 57 2.38
78 0.560 0.884 0.137- 26 2.38 29 2.38
79 0.435 0.759 0.242- 29 2.36 30 2.36 28 2.47 27 2.47
80 0.227 0.617 0.457- 123 1.62 124 1.72 125 1.76 81 2.53
81 0.305 0.636 0.367- 75 2.35 27 2.49 33 2.50 80 2.53
82 0.154 0.603 0.189- 83 2.36 84 2.36 35 2.38 36 2.38
83 0.123 0.697 0.242- 59 2.33 57 2.36 82 2.36 27 2.37
84 0.185 0.509 0.242- 37 2.36 82 2.36 31 2.43 33 2.57
85 0.100 0.292 0.294- 96 2.29 86 2.34 95 2.34 44 2.47
86 0.082 0.384 0.350- 85 2.34 38 2.39 31 2.41 34 2.55
87 0.904 0.353 0.189- 44 2.36 88 2.36 42 2.38 89 2.38
88 0.873 0.447 0.242- 11 2.36 87 2.36 14 2.42 31 2.44
89 0.748 0.322 0.137- 65 2.38 87 2.38
90 0.623 0.197 0.242- 39 2.34 47 2.36 65 2.36 19 2.38
91 0.873 0.947 0.137- 26 2.38 56 2.38
92 0.748 0.822 0.242- 10 2.36 26 2.36 28 2.38 4 2.42
93 0.498 0.572 0.242- 30 2.36 64 2.36 9 2.37 33 2.57
94 0.373 0.447 0.137- 37 2.38 64 2.38
95 0.137 0.202 0.348- 85 2.34 18 2.38 67 2.40 41 2.41
96 0.248 0.322 0.242- 85 2.29 37 2.36 21 2.36 13 2.46
97 0.634 0.819 0.456- 25 1.78 139 1.78
98 0.900 0.036 0.461- 134 1.81 154 1.83 3 1.99
99 0.791 0.122 0.500- 141 1.82 134 1.84 154 1.87
100 0.878 0.268 0.519- 135 1.86 155 1.87 141 1.91
101 0.997 0.174 0.460- 146 1.77 154 1.84 41 1.89
102 0.795 0.423 0.489- 135 1.77 136 1.79 143 1.82
103 0.946 0.536 0.525- 136 1.82 156 1.86 148 1.91
104 0.998 0.394 0.511- 148 1.87 155 1.89 135 1.93
105 0.813 0.642 0.541- 145 1.82 156 1.83 137 1.94
106 0.914 0.817 0.528- 157 1.71 137 1.74
107 0.002 0.701 0.519- 150 1.75 156 1.80 137 2.14
108 0.030 0.957 0.556- 157 1.71 152 1.71
109 0.459 0.743 0.524- 138 1.79 149 1.81 139 2.03
110 0.368 0.857 0.453- 72 1.62 140 1.76
111 0.703 0.741 0.534- 145 1.78 139 1.82 137 1.92
112 0.409 0.948 0.539- 140 1.73 151 1.74
113 0.643 0.172 0.445- 142 1.85 45 1.92 141 1.93
114 0.688 0.958 0.474- 134 1.73 25 1.79
115 0.485 0.242 0.469- 142 1.75 16 1.83
116 0.558 0.383 0.465- 144 1.81 143 1.83 16 2.01
117 0.711 0.294 0.480- 141 1.86 16 1.95 135 2.00
118 0.433 0.481 0.504- 147 1.79 144 1.81 12 2.16
119 0.562 0.619 0.521- 138 1.81 145 1.86 12 1.92
120 0.676 0.506 0.516- 136 1.88 143 1.89 12 1.89
121 0.125 0.268 0.520- 153 1.84 146 1.84 155 1.84
122 0.190 0.480 0.539- 147 1.71 148 1.76
123 0.122 0.558 0.466- 80 1.62 148 1.87
124 0.221 0.694 0.488- 80 1.72 150 1.87 149 1.97
125 0.336 0.600 0.495- 80 1.76 147 1.84 138 1.90
126 0.094 0.799 0.444- 55 1.60 150 1.73
127 0.235 0.972 0.498- 152 1.77 140 1.88 151 1.91
128 0.232 0.813 0.531- 149 1.84 150 1.86 140 1.86
129 0.111 0.093 0.506- 146 1.76 152 1.78 154 2.26
130 0.254 0.217 0.463- 67 1.71 146 1.80 153 1.89
131 0.416 0.087 0.477- 142 1.83 151 1.88 1 2.05
132 0.302 0.365 0.456- 144 1.75 153 1.76
133 0.364 0.552 0.598- 215 0.99 169 1.54 147 1.92
134 0.756 0.041 0.463- 114 1.73 98 1.81 99 1.84 45 2.42 154 2.66
135 0.860 0.349 0.484- 102 1.77 100 1.86 104 1.93 117 2.00 38 2.46 155 2.67
136 0.819 0.516 0.490- 102 1.79 103 1.82 120 1.88 61 2.48 143 2.74
137 0.848 0.735 0.512- 106 1.74 111 1.92 105 1.94 107 2.14 8 2.66 145 2.74
138 0.466 0.665 0.489- 109 1.79 119 1.81 125 1.90 75 2.42
139 0.609 0.802 0.522- 97 1.78 111 1.82 158 1.95 109 2.03
140 0.309 0.895 0.505- 112 1.73 110 1.76 128 1.86 127 1.88 151 2.60
141 0.752 0.208 0.495- 99 1.82 117 1.86 100 1.91 113 1.93
142 0.522 0.162 0.487- 115 1.75 131 1.83 113 1.85 159 2.02
143 0.659 0.408 0.516- 102 1.82 116 1.83 120 1.89 160 1.96 136 2.74
144 0.432 0.415 0.454- 132 1.75 118 1.81 116 1.81 53 2.65
145 0.678 0.657 0.562- 111 1.78 105 1.82 119 1.86 161 1.95 137 2.74
146 0.126 0.182 0.490- 129 1.76 101 1.77 130 1.80 121 1.84 154 2.61 153 2.68
147 0.323 0.517 0.531- 122 1.71 118 1.79 125 1.84 133 1.92
148 0.065 0.487 0.511- 122 1.76 123 1.87 104 1.87 103 1.91
149 0.318 0.745 0.540- 109 1.81 128 1.84 162 1.97 124 1.97 150 2.73
150 0.120 0.755 0.499- 126 1.73 107 1.75 128 1.86 124 1.87 149 2.73
151 0.359 0.026 0.529- 112 1.74 131 1.88 127 1.91 163 1.97 140 2.60
152 0.110 0.001 0.509- 108 1.71 127 1.77 129 1.78 3 2.57
153 0.268 0.299 0.503- 132 1.76 121 1.84 130 1.89 164 1.95 146 2.68
154 0.935 0.108 0.507- 98 1.83 101 1.84 99 1.87 165 1.98 129 2.26 146 2.61 134 2.66
155 0.013 0.310 0.544- 121 1.84 100 1.87 104 1.89 166 1.96 135 2.67
156 0.949 0.624 0.555- 107 1.80 105 1.83 103 1.86 167 1.96
157 0.945 0.882 0.572- 108 1.71 106 1.71 168 1.95
158 0.607 0.868 0.578- 173 1.10 175 1.10 174 1.10 139 1.95
159 0.595 0.164 0.556- 178 1.10 177 1.10 176 1.12 142 2.02
160 0.653 0.373 0.587- 180 1.10 181 1.10 179 1.10 143 1.96
161 0.656 0.652 0.636- 184 1.10 183 1.10 182 1.10 145 1.95
162 0.290 0.704 0.609- 186 1.10 185 1.10 187 1.10 149 1.97
163 0.325 0.081 0.589- 188 1.10 190 1.10 189 1.10 151 1.97
164 0.352 0.303 0.566- 193 1.10 191 1.10 192 1.10 153 1.95
165 0.956 0.121 0.582- 195 1.10 194 1.10 196 1.10 154 1.98
166 0.016 0.318 0.619- 199 1.10 198 1.10 197 1.10 155 1.96
167 0.993 0.619 0.627- 200 1.10 202 1.10 201 1.10 156 1.96
168 0.896 0.871 0.644- 204 1.10 203 1.10 205 1.10 157 1.95
169 0.366 0.513 0.649- 170 1.52 172 1.52 171 1.52 133 1.54
170 0.459 0.472 0.644- 206 1.10 207 1.10 208 1.10 169 1.52
171 0.385 0.568 0.691- 211 1.10 209 1.10 210 1.10 169 1.52
172 0.257 0.466 0.656- 214 1.10 212 1.10 213 1.10 169 1.52
173 0.546 0.903 0.572- 158 1.10
174 0.589 0.841 0.616- 158 1.10
175 0.687 0.901 0.582- 158 1.10
176 0.673 0.197 0.568- 159 1.12
177 0.539 0.186 0.582- 159 1.10
178 0.605 0.112 0.571- 159 1.10
179 0.717 0.405 0.609- 160 1.10
180 0.576 0.374 0.607- 160 1.10
181 0.669 0.319 0.588- 160 1.10
182 0.726 0.685 0.654- 161 1.10
183 0.583 0.673 0.648- 161 1.10
184 0.652 0.600 0.654- 161 1.10
185 0.366 0.692 0.627- 162 1.10
186 0.261 0.742 0.635- 162 1.10
187 0.226 0.658 0.610- 162 1.10
188 0.312 0.134 0.581- 163 1.10
189 0.252 0.054 0.609- 163 1.10
190 0.392 0.084 0.617- 163 1.10
191 0.317 0.333 0.596- 164 1.10
192 0.349 0.250 0.582- 164 1.10
193 0.438 0.324 0.562- 164 1.10
194 0.032 0.154 0.594- 165 1.10
195 0.888 0.142 0.600- 165 1.10
196 0.959 0.069 0.598- 165 1.10
197 0.946 0.341 0.633- 166 1.10
198 0.012 0.267 0.638- 166 1.10
199 0.089 0.351 0.633- 166 1.10
200 0.013 0.671 0.645- 167 1.10
201 0.926 0.589 0.649- 167 1.10
202 0.063 0.592 0.632- 167 1.10
203 0.891 0.922 0.662- 168 1.10
204 0.816 0.839 0.647- 168 1.10
205 0.953 0.847 0.667- 168 1.10
206 0.536 0.507 0.637- 170 1.10
207 0.445 0.435 0.612- 170 1.10
208 0.467 0.443 0.679- 170 1.10
209 0.389 0.542 0.728- 171 1.10
210 0.318 0.598 0.694- 171 1.10
211 0.462 0.603 0.686- 171 1.10
212 0.190 0.496 0.659- 172 1.10
213 0.259 0.437 0.692- 172 1.10
214 0.240 0.429 0.624- 172 1.10
215 0.338 0.597 0.605- 133 0.99
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 6235.3546
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
12.471400000 19.469900005 26.000000000 0.081185022 0.052002881 0.038461538
position of ions in fractional coordinates (direct lattice)
0.342238820 0.081264200 0.405918840
0.341491960 0.040451120 0.189168390
0.991397470 0.973703120 0.428621080
0.902399720 0.851397930 0.297998720
0.214766890 0.921916500 0.298708780
0.167138780 0.009382020 0.365783220
0.185241960 0.009201120 0.136586820
0.797496080 0.700508220 0.414590850
0.649424110 0.611306440 0.294787940
0.778991960 0.727951120 0.189168390
0.841491960 0.540451120 0.189168390
0.576420930 0.544465760 0.473793300
0.405413010 0.359808370 0.297058360
0.714938620 0.418414360 0.296430630
0.663904640 0.512380310 0.349566880
0.591432300 0.295060600 0.432117900
0.685241960 0.509201120 0.136586820
0.153887380 0.100412240 0.300193780
0.470119370 0.173191200 0.297526730
0.441503380 0.268317770 0.355811680
0.278991960 0.227951120 0.189168390
0.435241960 0.259201120 0.136586820
0.310241960 0.134201120 0.241749970
0.525621800 0.980649290 0.297247750
0.673797440 0.897441720 0.421190010
0.716491960 0.915451120 0.189168390
0.276471030 0.717885140 0.296614340
0.594741320 0.796417030 0.297090080
0.403991960 0.852951120 0.189168390
0.466491960 0.665451120 0.189168390
0.030051400 0.475941870 0.297862600
0.963616430 0.568511520 0.348077190
0.341181660 0.542147610 0.306162200
0.241299570 0.449237410 0.400757900
0.997741960 0.571701120 0.136586820
0.310241960 0.634201120 0.136586820
0.216491960 0.415451120 0.189168390
0.929745440 0.328085190 0.397516780
0.772199360 0.230724920 0.295429340
0.750931490 0.324891900 0.354347980
0.968229670 0.204234790 0.393226600
0.060241960 0.384201120 0.136586820
0.966491960 0.165451120 0.189168390
0.935241960 0.259201120 0.241749970
0.657856150 0.096717840 0.399272090
0.816151680 0.134555280 0.345762070
0.653991960 0.102951120 0.189168390
0.810241960 0.134201120 0.136586820
0.852695070 0.936994690 0.360789830
0.997741960 0.071701120 0.241749970
0.631044930 0.704773570 0.357584030
0.622741960 0.696701120 0.136586820
0.441062110 0.459824130 0.357817520
0.122741960 0.196701120 0.136586820
0.089178670 0.789400350 0.382286300
0.028991960 0.977951120 0.189168390
0.091491960 0.790451120 0.189168390
0.060241960 0.884201120 0.241749970
0.967867330 0.664961160 0.291889210
0.921607070 0.749184800 0.347376070
0.811741080 0.573665100 0.405309410
0.935241960 0.759201120 0.136586820
0.810241960 0.634201120 0.241749970
0.528991960 0.477951120 0.189168390
0.591491960 0.290451120 0.189168390
0.560241960 0.384201120 0.241749970
0.293500150 0.200806550 0.401285510
0.496795790 0.077287870 0.349948520
0.839127100 0.032847350 0.298000540
0.497741960 0.071701120 0.136586820
0.685241960 0.009201120 0.241749970
0.398261430 0.820936830 0.399921190
0.253247390 0.819591640 0.342355740
0.541588600 0.884364070 0.351895860
0.459553600 0.705177820 0.400831970
0.372741960 0.946701120 0.241749970
0.247741960 0.821701120 0.136586820
0.560241960 0.884201120 0.136586820
0.435241960 0.759201120 0.241749970
0.226995590 0.617385510 0.456506390
0.304897830 0.635631830 0.366762130
0.153991960 0.602951120 0.189168390
0.122741960 0.696701120 0.241749970
0.185241960 0.509201120 0.241749970
0.099930950 0.292247390 0.294353720
0.082435490 0.384242840 0.349788520
0.903991960 0.352951120 0.189168390
0.872741960 0.446701120 0.241749970
0.747741960 0.321701120 0.136586820
0.622741960 0.196701120 0.241749970
0.872741960 0.946701120 0.136586820
0.747741960 0.821701120 0.241749970
0.497741960 0.571701120 0.241749970
0.372741960 0.446701120 0.136586820
0.136883970 0.202231150 0.348104990
0.247741960 0.321701120 0.241749970
0.634417340 0.818774310 0.455865230
0.899577080 0.035962800 0.461464870
0.791074460 0.122077360 0.499956130
0.878428570 0.268422660 0.518691360
0.996860660 0.174278100 0.460353870
0.794827800 0.423252020 0.488851290
0.946317350 0.536273360 0.525264740
0.997524060 0.394343160 0.510985840
0.812572730 0.642496820 0.540762560
0.914479710 0.817336080 0.528373040
0.002370390 0.700660430 0.519066110
0.030317150 0.956564840 0.555769930
0.459035650 0.743069330 0.524246940
0.367887660 0.856605420 0.453278020
0.703033620 0.741020290 0.533601270
0.408800100 0.948257120 0.539016020
0.642997080 0.171940270 0.445141570
0.687931730 0.957596950 0.473636500
0.484845090 0.242257610 0.469499180
0.558119100 0.382843140 0.465292440
0.710840350 0.294008930 0.480104000
0.433279160 0.480600930 0.503774580
0.562300330 0.619178450 0.520546810
0.675882620 0.506251950 0.515919800
0.125496350 0.267648640 0.519810060
0.190074640 0.480016350 0.539478680
0.122435080 0.558022300 0.465838430
0.220979590 0.694453910 0.487951920
0.336164190 0.599933470 0.494821610
0.093733880 0.799098110 0.443587980
0.235450970 0.971722290 0.497694510
0.232366570 0.812566290 0.531039210
0.110896340 0.092577640 0.505554380
0.254313920 0.217200810 0.462629800
0.415792750 0.087407510 0.476780730
0.302203380 0.364814410 0.456257690
0.363573630 0.552141340 0.597904390
0.756099840 0.040676130 0.463148900
0.860242340 0.348987350 0.483642400
0.818613080 0.516226000 0.490221590
0.848259160 0.735146230 0.511502590
0.465613760 0.665060260 0.488630290
0.608567950 0.801608640 0.522366640
0.308663540 0.895185830 0.504967210
0.751850430 0.208187610 0.495074330
0.521557740 0.162197790 0.487150090
0.658964570 0.408096860 0.515936480
0.431545280 0.415113830 0.454327050
0.678447130 0.656612940 0.561840200
0.125528240 0.181660680 0.490259530
0.322657880 0.517429210 0.530580730
0.064659340 0.487296070 0.511104050
0.318007240 0.744736300 0.540049220
0.120172910 0.754561020 0.498521930
0.358688130 0.025974540 0.529070950
0.109948220 0.000948770 0.509319010
0.267764690 0.299104540 0.502572310
0.935144630 0.108001810 0.506637010
0.013249200 0.309932960 0.544082480
0.948609110 0.623804280 0.554541930
0.945462690 0.882401350 0.572470180
0.606666780 0.867762210 0.578354690
0.595268000 0.163995000 0.556485650
0.652688590 0.372815150 0.586546080
0.656396220 0.651601240 0.636219930
0.290282850 0.704114610 0.609034540
0.325418190 0.080644820 0.589147620
0.351985270 0.302879780 0.566090660
0.955851510 0.120900990 0.581613680
0.015859780 0.317778410 0.619056140
0.992755300 0.618973780 0.626714120
0.895772970 0.871391210 0.643662630
0.365513620 0.513033230 0.649214130
0.459127020 0.472401480 0.643898750
0.384729220 0.567983260 0.691218260
0.257006750 0.466183090 0.656266250
0.546319510 0.902558970 0.571949520
0.589251880 0.840957530 0.615513940
0.686652980 0.900690070 0.582071860
0.673272900 0.197450930 0.567570460
0.538871430 0.185637750 0.582393760
0.604703090 0.112054840 0.570703830
0.717078410 0.405172210 0.608830860
0.576294240 0.373863520 0.607217560
0.669274350 0.319033890 0.588420400
0.725539440 0.685275430 0.654302270
0.583120670 0.672792660 0.647733180
0.652475570 0.599801260 0.653615930
0.365595880 0.692219580 0.626779230
0.261322880 0.741975230 0.635060090
0.226478710 0.657953590 0.610308700
0.311536980 0.133937920 0.580745960
0.252169270 0.054272670 0.608986670
0.391794830 0.084074630 0.617476500
0.316687720 0.332845910 0.595851310
0.348696190 0.249972990 0.581769600
0.438166450 0.324359770 0.561564440
0.031761530 0.153507540 0.593928410
0.888010490 0.141811730 0.599716080
0.959312050 0.069163020 0.598276200
0.945842620 0.340547060 0.633165960
0.012245050 0.266636990 0.637625010
0.089463130 0.350851950 0.633365920
0.012641360 0.670597110 0.644723390
0.926105390 0.589457640 0.649310700
0.063355010 0.592030700 0.632157120
0.890548610 0.921938870 0.661602920
0.815829480 0.838574650 0.646704910
0.953381420 0.846794860 0.666838170
0.535902920 0.507122340 0.637051590
0.444936410 0.434889390 0.612189640
0.466786790 0.443013990 0.679450390
0.388773970 0.541593870 0.728380190
0.317500240 0.598310520 0.693580220
0.461562320 0.603265490 0.685787560
0.189826740 0.496417520 0.658888420
0.259455280 0.436754030 0.692248390
0.239546190 0.429280270 0.624398170
0.337821910 0.596500980 0.605050840
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: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.038461538
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 798
number of dos NEDOS = 301 number of ions NIONS = 215
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 786432
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5108
dimension x,y,z NGX = 64 NGY = 96 NGZ = 128
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 256
support grid NGXF= 128 NGYF= 192 NGZF= 256
ions per type = 54 42 37 24 15 43
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.37 a.u.
SYSTEM = tert-butanol on methyl-Al2O3-Ge55%, VASP
POSCAR = tert-butanol on methyl-Al2O3-Ge55%, VASP
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. 20.34 31.75 42.40*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 50 number of steps for IOM
NBLOCK = 10; KBLOCK = 1 inner block; outer block
IBRION = 0 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 = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 4.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 298.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.16E+46 mass= -0.355E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 72.61 28.09 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 14.00 4.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.22 1.11 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1321.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 29.00 195.71
Fermi-wavevector in a.u.,A,eV,Ry = 0.975938 1.844255 12.958926 0.952454
Thomas-Fermi vector in A = 2.106517
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
using selective dynamics as specified on POSCAR
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 137
reciprocal 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 : 6235.35
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
12.471400000 19.469900005 26.000000000 0.081185022 0.052002881 0.038461538
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.34223882 0.08126420 0.40591884
0.34149196 0.04045112 0.18916839
0.99139747 0.97370312 0.42862108
0.90239972 0.85139793 0.29799872
0.21476689 0.92191650 0.29870878
0.16713878 0.00938202 0.36578322
0.18524196 0.00920112 0.13658682
0.79749608 0.70050822 0.41459085
0.64942411 0.61130644 0.29478794
0.77899196 0.72795112 0.18916839
0.84149196 0.54045112 0.18916839
0.57642093 0.54446576 0.47379330
0.40541301 0.35980837 0.29705836
0.71493862 0.41841436 0.29643063
0.66390464 0.51238031 0.34956688
0.59143230 0.29506060 0.43211790
0.68524196 0.50920112 0.13658682
0.15388738 0.10041224 0.30019378
0.47011937 0.17319120 0.29752673
0.44150338 0.26831777 0.35581168
0.27899196 0.22795112 0.18916839
0.43524196 0.25920112 0.13658682
0.31024196 0.13420112 0.24174997
0.52562180 0.98064929 0.29724775
0.67379744 0.89744172 0.42119001
0.71649196 0.91545112 0.18916839
0.27647103 0.71788514 0.29661434
0.59474132 0.79641703 0.29709008
0.40399196 0.85295112 0.18916839
0.46649196 0.66545112 0.18916839
0.03005140 0.47594187 0.29786260
0.96361643 0.56851152 0.34807719
0.34118166 0.54214761 0.30616220
0.24129957 0.44923741 0.40075790
0.99774196 0.57170112 0.13658682
0.31024196 0.63420112 0.13658682
0.21649196 0.41545112 0.18916839
0.92974544 0.32808519 0.39751678
0.77219936 0.23072492 0.29542934
0.75093149 0.32489190 0.35434798
0.96822967 0.20423479 0.39322660
0.06024196 0.38420112 0.13658682
0.96649196 0.16545112 0.18916839
0.93524196 0.25920112 0.24174997
0.65785615 0.09671784 0.39927209
0.81615168 0.13455528 0.34576207
0.65399196 0.10295112 0.18916839
0.81024196 0.13420112 0.13658682
0.85269507 0.93699469 0.36078983
0.99774196 0.07170112 0.24174997
0.63104493 0.70477357 0.35758403
0.62274196 0.69670112 0.13658682
0.44106211 0.45982413 0.35781752
0.12274196 0.19670112 0.13658682
0.08917867 0.78940035 0.38228630
0.02899196 0.97795112 0.18916839
0.09149196 0.79045112 0.18916839
0.06024196 0.88420112 0.24174997
0.96786733 0.66496116 0.29188921
0.92160707 0.74918480 0.34737607
0.81174108 0.57366510 0.40530941
0.93524196 0.75920112 0.13658682
0.81024196 0.63420112 0.24174997
0.52899196 0.47795112 0.18916839
0.59149196 0.29045112 0.18916839
0.56024196 0.38420112 0.24174997
0.29350015 0.20080655 0.40128551
0.49679579 0.07728787 0.34994852
0.83912710 0.03284735 0.29800054
0.49774196 0.07170112 0.13658682
0.68524196 0.00920112 0.24174997
0.39826143 0.82093683 0.39992119
0.25324739 0.81959164 0.34235574
0.54158860 0.88436407 0.35189586
0.45955360 0.70517782 0.40083197
0.37274196 0.94670112 0.24174997
0.24774196 0.82170112 0.13658682
0.56024196 0.88420112 0.13658682
0.43524196 0.75920112 0.24174997
0.22699559 0.61738551 0.45650639
0.30489783 0.63563183 0.36676213
0.15399196 0.60295112 0.18916839
0.12274196 0.69670112 0.24174997
0.18524196 0.50920112 0.24174997
0.09993095 0.29224739 0.29435372
0.08243549 0.38424284 0.34978852
0.90399196 0.35295112 0.18916839
0.87274196 0.44670112 0.24174997
0.74774196 0.32170112 0.13658682
0.62274196 0.19670112 0.24174997
0.87274196 0.94670112 0.13658682
0.74774196 0.82170112 0.24174997
0.49774196 0.57170112 0.24174997
0.37274196 0.44670112 0.13658682
0.13688397 0.20223115 0.34810499
0.24774196 0.32170112 0.24174997
0.63441734 0.81877431 0.45586523
0.89957708 0.03596280 0.46146487
0.79107446 0.12207736 0.49995613
0.87842857 0.26842266 0.51869136
0.99686066 0.17427810 0.46035387
0.79482780 0.42325202 0.48885129
0.94631735 0.53627336 0.52526474
0.99752406 0.39434316 0.51098584
0.81257273 0.64249682 0.54076256
0.91447971 0.81733608 0.52837304
0.00237039 0.70066043 0.51906611
0.03031715 0.95656484 0.55576993
0.45903565 0.74306933 0.52424694
0.36788766 0.85660542 0.45327802
0.70303362 0.74102029 0.53360127
0.40880010 0.94825712 0.53901602
0.64299708 0.17194027 0.44514157
0.68793173 0.95759695 0.47363650
0.48484509 0.24225761 0.46949918
0.55811910 0.38284314 0.46529244
0.71084035 0.29400893 0.48010400
0.43327916 0.48060093 0.50377458
0.56230033 0.61917845 0.52054681
0.67588262 0.50625195 0.51591980
0.12549635 0.26764864 0.51981006
0.19007464 0.48001635 0.53947868
0.12243508 0.55802230 0.46583843
0.22097959 0.69445391 0.48795192
0.33616419 0.59993347 0.49482161
0.09373388 0.79909811 0.44358798
0.23545097 0.97172229 0.49769451
0.23236657 0.81256629 0.53103921
0.11089634 0.09257764 0.50555438
0.25431392 0.21720081 0.46262980
0.41579275 0.08740751 0.47678073
0.30220338 0.36481441 0.45625769
0.36357363 0.55214134 0.59790439
0.75609984 0.04067613 0.46314890
0.86024234 0.34898735 0.48364240
0.81861308 0.51622600 0.49022159
0.84825916 0.73514623 0.51150259
0.46561376 0.66506026 0.48863029
0.60856795 0.80160864 0.52236664
0.30866354 0.89518583 0.50496721
0.75185043 0.20818761 0.49507433
0.52155774 0.16219779 0.48715009
0.65896457 0.40809686 0.51593648
0.43154528 0.41511383 0.45432705
0.67844713 0.65661294 0.56184020
0.12552824 0.18166068 0.49025953
0.32265788 0.51742921 0.53058073
0.06465934 0.48729607 0.51110405
0.31800724 0.74473630 0.54004922
0.12017291 0.75456102 0.49852193
0.35868813 0.02597454 0.52907095
0.10994822 0.00094877 0.50931901
0.26776469 0.29910454 0.50257231
0.93514463 0.10800181 0.50663701
0.01324920 0.30993296 0.54408248
0.94860911 0.62380428 0.55454193
0.94546269 0.88240135 0.57247018
0.60666678 0.86776221 0.57835469
0.59526800 0.16399500 0.55648565
0.65268859 0.37281515 0.58654608
0.65639622 0.65160124 0.63621993
0.29028285 0.70411461 0.60903454
0.32541819 0.08064482 0.58914762
0.35198527 0.30287978 0.56609066
0.95585151 0.12090099 0.58161368
0.01585978 0.31777841 0.61905614
0.99275530 0.61897378 0.62671412
0.89577297 0.87139121 0.64366263
0.36551362 0.51303323 0.64921413
0.45912702 0.47240148 0.64389875
0.38472922 0.56798326 0.69121826
0.25700675 0.46618309 0.65626625
0.54631951 0.90255897 0.57194952
0.58925188 0.84095753 0.61551394
0.68665298 0.90069007 0.58207186
0.67327290 0.19745093 0.56757046
0.53887143 0.18563775 0.58239376
0.60470309 0.11205484 0.57070383
0.71707841 0.40517221 0.60883086
0.57629424 0.37386352 0.60721756
0.66927435 0.31903389 0.58842040
0.72553944 0.68527543 0.65430227
0.58312067 0.67279266 0.64773318
0.65247557 0.59980126 0.65361593
0.36559588 0.69221958 0.62677923
0.26132288 0.74197523 0.63506009
0.22647871 0.65795359 0.61030870
0.31153698 0.13393792 0.58074596
0.25216927 0.05427267 0.60898667
0.39179483 0.08407463 0.61747650
0.31668772 0.33284591 0.59585131
0.34869619 0.24997299 0.58176960
0.43816645 0.32435977 0.56156444
0.03176153 0.15350754 0.59392841
0.88801049 0.14181173 0.59971608
0.95931205 0.06916302 0.59827620
0.94584262 0.34054706 0.63316596
0.01224505 0.26663699 0.63762501
0.08946313 0.35085195 0.63336592
0.01264136 0.67059711 0.64472339
0.92610539 0.58945764 0.64931070
0.06335501 0.59203070 0.63215712
0.89054861 0.92193887 0.66160292
0.81582948 0.83857465 0.64670491
0.95338142 0.84679486 0.66683817
0.53590292 0.50712234 0.63705159
0.44493641 0.43488939 0.61218964
0.46678679 0.44301399 0.67945039
0.38877397 0.54159387 0.72838019
0.31750024 0.59831052 0.69358022
0.46156232 0.60326549 0.68578756
0.18982674 0.49641752 0.65888842
0.25945528 0.43675403 0.69224839
0.23954619 0.42928027 0.62439817
0.33782191 0.59650098 0.60505084
position of ions in cartesian coordinates (Angst):
4.02043477 1.56268651 10.55388984
4.13555339 0.77786306 4.91837814
9.39543853 18.72402270 11.14414808
8.65840231 16.37213011 7.74796672
-0.13234239 17.72818133 7.76642828
2.05585020 0.18041347 9.51036372
2.28217373 0.17693481 3.55125732
7.81014732 13.47056566 10.77936210
6.23544550 11.75524185 7.66448644
7.49570572 13.99828451 4.91837814
8.84682781 10.39271502 4.91837814
5.52878093 10.46991536 12.31862580
3.95906565 6.91900842 7.72351736
7.64060240 8.04598426 7.70719638
6.71764903 9.85292166 9.08873888
6.47639294 5.67392798 11.23506540
6.99344816 9.79178677 3.55125732
1.61304910 1.93089765 7.80503828
5.33501252 3.33041550 7.73569498
4.68810431 5.15967127 9.25110368
2.78443130 4.38343255 4.91837814
4.63781095 4.98436079 3.55125732
3.45999234 2.58064780 6.28549922
3.56538600 18.85759550 7.72844150
5.66703117 17.25753856 10.95094026
6.14458363 17.60385399 4.91837814
1.25925587 13.80471869 7.71197284
4.98909992 15.31486368 7.72434208
2.43782433 16.40199750 4.91837814
3.78894642 12.79642801 4.91837814
-1.07629289 9.15222124 7.74442760
10.28433894 10.93230820 9.05000694
2.60208559 10.42533802 7.96021720
1.63968546 8.63870238 10.41970540
10.70020746 10.99364327 3.55125732
1.93556677 12.19549976 3.55125732
1.43330920 7.98900203 4.91837814
10.59494437 6.30898106 10.33543628
8.92696116 4.43677190 7.68116284
8.37461994 6.24757504 9.21304748
11.45249803 3.92737454 10.22389160
-0.42007045 7.38807378 3.55125732
11.54907199 3.18157605 4.91837814
10.87351095 4.98436079 6.28549922
7.90950889 1.85985543 10.38107434
9.76831504 2.58745820 8.98981382
7.84231269 1.97971956 4.91837814
9.69569234 2.58064780 3.55125732
7.77754396 18.01813046 9.38053558
12.22463304 1.37879131 6.28549922
5.72126403 13.55258708 9.29718478
5.64232607 13.39735626 3.55125732
4.09872667 8.84228188 9.30325552
0.93105164 3.78250430 3.55125732
-1.29458130 15.17993500 9.93944380
-2.62005707 18.80571049 4.91837814
-1.26893498 15.20014100 4.91837814
-1.94449602 17.00292574 6.28549922
10.04329302 12.78700623 7.58911946
9.20957747 14.40660189 9.03177782
8.37452821 11.03141002 10.53804466
9.34908537 14.59921275 3.55125732
8.17126677 12.19549976 6.28549922
5.14006851 9.19085853 4.91837814
6.49119060 5.58528904 4.91837814
5.81562955 7.38807378 6.28549922
3.04812849 3.86145050 10.43342326
5.96009980 1.48622286 9.09866152
10.36494303 0.63164482 7.74801404
5.98893304 1.37879131 3.55125732
8.51787373 0.17693481 6.28549922
2.46396340 15.78637218 10.39795094
0.65953659 15.76050457 8.90124924
4.05807365 17.00605922 9.14929236
3.58129456 13.56036069 10.42163122
1.76226328 18.20478224 6.28549922
0.58444468 15.80106925 3.55125732
4.29120398 17.00292574 3.55125732
3.11338537 14.59921275 6.28549922
0.94863628 11.87214056 11.86916614
1.86455596 12.22301189 9.53581538
0.08218711 11.59457152 4.91837814
-0.59337393 13.39735626 6.28549922
0.75774816 9.79178677 6.28549922
0.35526006 5.61983078 7.65319672
-0.14341325 7.38887605 9.09450152
10.19794990 6.78714554 4.91837814
9.52238886 8.58993028 6.28549922
8.34457025 6.18621729 3.55125732
7.16675164 3.78250430 6.28549922
7.99796328 18.20478224 3.55125732
6.82014468 15.80106925 6.28549922
4.46450746 10.99364327 6.28549922
3.28668886 8.58993028 3.55125732
1.09056207 3.88884514 9.05072974
2.10887025 6.18621729 6.28549922
5.41575142 15.74478756 11.85249598
11.10934037 0.69155400 11.99808662
9.49361032 2.34751149 12.99885938
10.13685333 5.16168828 13.48597536
11.90090005 3.35131626 11.96920062
8.62218302 8.13901103 12.71013354
10.16688455 10.31237793 13.65688324
11.23822797 7.58310221 13.28563184
8.17504238 12.35502362 14.05982656
8.91290621 15.71713082 13.73769904
-2.10664728 13.47349262 13.49571886
-2.53832651 18.39445865 14.45001818
3.45930942 14.28900321 13.63042044
1.97641174 16.47226860 11.78522852
6.50855293 14.24960078 13.87363302
2.20721476 18.23470366 14.01441652
7.49485349 3.30636048 11.57368082
5.65990122 18.41430582 12.31454900
5.30808966 4.65854211 12.20697868
5.79329480 7.36196023 12.09760344
7.96878488 5.65370467 12.48270400
3.93831702 9.24181359 13.09813908
5.12488941 11.90661827 13.53421706
6.88571567 9.73507511 13.41391480
0.74909432 5.14680410 13.51506156
0.90699846 9.23057229 14.02644568
-0.17439007 10.73060361 12.11179918
0.63863826 13.35414308 12.68674992
2.36333023 11.53654300 12.86536186
-1.26733848 15.36642006 11.53328748
-0.02623339 18.68593193 12.94005726
0.42054277 15.62540917 13.80701946
1.10077717 1.78024061 13.14441388
2.50943768 4.17670727 12.02837480
4.91902521 1.68082054 12.39629898
2.65663440 7.01527309 11.86269994
2.85087541 10.61751449 15.54551414
9.30560808 0.78218994 12.04187140
9.66441584 6.71092341 12.57470240
8.63535493 9.92687314 12.74576134
8.33762786 14.13664434 13.29906734
3.77918571 12.78891189 12.70438754
5.14570891 15.41469681 13.58153264
1.12017813 17.21415846 13.12914746
8.74189442 4.00338610 12.87193258
6.01003828 3.11901548 12.66590234
6.97398416 7.84758179 13.41434848
4.11635353 7.98251604 11.81250330
6.45927042 12.62647243 14.60784520
1.01165652 3.49328109 12.74674778
2.44643084 9.95001051 13.79509898
-0.67930069 9.37055915 13.28870530
1.69540537 14.32105855 14.04127972
-0.80181980 14.50998500 12.96157018
4.39415064 0.49948271 13.75584470
1.36831557 0.01824457 13.24229426
2.42747533 5.75169175 13.06688006
11.33328130 2.07684283 13.17256226
-0.77970339 5.95991906 14.14614448
9.92859726 11.99557161 14.41809018
9.10093302 16.96831670 14.88422468
4.92030627 16.68681037 15.03722194
6.92382899 3.15357529 14.46862690
7.00328258 7.16912495 15.25019808
6.19954463 12.53009892 16.54171818
1.47349290 13.53991548 15.83489804
3.81254636 1.55077601 15.31783812
3.46631373 5.82428849 14.71835716
11.55219740 2.32489024 15.12195568
-0.77106541 6.11078474 16.09545964
10.49388953 11.90268252 16.29456712
8.51480093 16.75659497 16.73522838
2.99430461 9.86547711 16.87956738
4.28567492 9.08414059 16.74136750
3.06641558 10.92214992 17.97167476
1.78391113 8.96456279 17.06292250
4.06160118 17.35594176 14.87068752
4.78484156 16.17136431 16.00336244
5.81745402 17.32000337 15.13386836
7.79465715 3.79692292 14.75683196
6.15449928 3.56975897 15.14223776
7.19985559 2.15478140 14.83829958
7.70766192 7.79134163 15.82960236
6.04734176 7.18928480 15.78765656
7.37410129 6.13492725 15.29893040
6.95918979 13.17764362 17.01185902
5.22108645 12.93760365 16.84106268
6.30857906 11.53400064 16.99401418
2.44901800 13.31117757 16.29625998
0.99689013 14.26796399 16.51156234
0.81850402 12.65225273 15.86802620
3.47694551 2.57558655 15.09939496
2.97943454 1.04364738 15.83365342
4.62989901 1.61673024 16.05438900
2.93474160 6.40052830 15.49213406
3.58659923 4.80690659 15.12600960
4.47562441 6.23734234 14.60067544
-0.07191089 2.95190454 15.44213866
10.64237117 2.72699758 15.59261808
11.75309655 1.32998440 15.55518120
10.75770436 6.54861913 16.46231496
-0.66022358 5.12735037 16.57825026
0.04603511 6.74677912 16.46751392
-1.88689531 12.89538387 16.76280814
9.75266216 11.33509589 16.88207820
-1.01488781 11.38457507 16.43608512
8.29553355 17.72861150 17.20167592
7.61784649 16.12554223 16.81432766
9.30824956 16.28361444 17.33779242
5.13731915 9.75181245 16.56334134
4.22306693 8.36279421 15.91693064
4.47080106 8.51902786 17.66571014
3.19731660 10.41468976 18.93788494
2.13551278 11.50533415 18.03308572
3.91706163 11.60061676 17.83047656
0.85390208 9.54596193 17.13109892
1.90417255 8.39865068 17.99845814
1.67866471 8.25493249 16.23435242
2.39446947 11.47053723 15.73132184
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 113285
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 113278
maximum and minimum number of plane-waves per node : 113285 113278
maximum number of plane-waves: 113285
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 42
IXMIN= -20 IYMIN= -31 IZMIN= -42
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 180 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 755104. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 585617. kBytes
fftplans : 9574. kBytes
grid : 48967. kBytes
one-center: 3343. kBytes
wavefun : 77603. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ = 85
(NGX =128 NGY =192 NGZ =256)
gives a total of 219555 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1321.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 385 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.096
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
--------------------------------------- Ionic step 1 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
in kB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
external pressure = 0.00 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 1.10 kB
total pressure = 1.10 kB
Total+kin. 0.990 1.246 1.070 0.038 0.059 -0.010
volume of cell : 6235.35
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.02043 1.56269 10.55389 0.000000 0.000000 0.000000
4.13555 0.77786 4.91838 0.000000 0.000000 0.000000
9.39544 18.72402 11.14415 0.000000 0.000000 0.000000
8.65840 16.37213 7.74797 0.000000 0.000000 0.000000
-0.13234 17.72818 7.76643 0.000000 0.000000 0.000000
2.05585 0.18041 9.51036 0.000000 0.000000 0.000000
2.28217 0.17693 3.55126 0.000000 0.000000 0.000000
7.81015 13.47057 10.77936 0.000000 0.000000 0.000000
6.23545 11.75524 7.66449 0.000000 0.000000 0.000000
7.49571 13.99828 4.91838 0.000000 0.000000 0.000000
8.84683 10.39272 4.91838 0.000000 0.000000 0.000000
5.52878 10.46992 12.31863 0.000000 0.000000 0.000000
3.95907 6.91901 7.72352 0.000000 0.000000 0.000000
7.64060 8.04598 7.70720 0.000000 0.000000 0.000000
6.71765 9.85292 9.08874 0.000000 0.000000 0.000000
6.47639 5.67393 11.23507 0.000000 0.000000 0.000000
6.99345 9.79179 3.55126 0.000000 0.000000 0.000000
1.61305 1.93090 7.80504 0.000000 0.000000 0.000000
5.33501 3.33042 7.73569 0.000000 0.000000 0.000000
4.68810 5.15967 9.25110 0.000000 0.000000 0.000000
2.78443 4.38343 4.91838 0.000000 0.000000 0.000000
4.63781 4.98436 3.55126 0.000000 0.000000 0.000000
3.45999 2.58065 6.28550 0.000000 0.000000 0.000000
3.56539 18.85760 7.72844 0.000000 0.000000 0.000000
5.66703 17.25754 10.95094 0.000000 0.000000 0.000000
6.14458 17.60385 4.91838 0.000000 0.000000 0.000000
1.25926 13.80472 7.71197 0.000000 0.000000 0.000000
4.98910 15.31486 7.72434 0.000000 0.000000 0.000000
2.43782 16.40200 4.91838 0.000000 0.000000 0.000000
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-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = 0.00000000 eV
ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000
--------------------------------------- Iteration 1( 1) ---------------------------------------