element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 14:38:40 -712.255366 0.550722 BFGS: 1 14:38:40 -712.326106 0.421751 BFGS: 2 14:38:41 -712.422088 0.149284 BFGS: 3 14:38:41 -712.423123 0.150369 BFGS: 4 14:38:41 -712.426630 0.148179 BFGS: 5 14:38:41 -712.431248 0.135353 BFGS: 6 14:38:41 -712.440576 0.185958 BFGS: 7 14:38:41 -712.448602 0.164093 BFGS: 8 14:38:41 -712.453442 0.068023 BFGS: 9 14:38:41 -712.454306 0.016399 BFGS: 10 14:38:41 -712.454325 0.010074 BFGS: 11 14:38:41 -712.454334 0.009199 BFGS: 12 14:38:41 -712.454304 0.008111 BFGS: 13 14:38:41 -712.454333 0.007041 BFGS: 14 14:38:41 -712.454765 0.007826 BFGS: 15 14:38:41 -712.454455 0.007740 BFGS: 16 14:38:41 -712.451327 0.005633 BFGS: 17 14:38:41 -712.451372 0.002940 BFGS: 18 14:38:41 -712.451404 0.000931 BFGS: 19 14:38:41 -712.451412 0.000045 BFGS: 20 14:38:41 -712.451412 0.000004 BFGS: 21 14:38:42 -712.451421 0.000001 BFGS: 22 14:38:42 -712.451413 0.000000 BFGS: 23 14:38:42 -712.451415 0.000000 BFGS: 24 14:38:42 -712.451417 0.000000 BFGS: 25 14:38:42 -712.451416 0.000000 BFGS: 26 14:38:42 -712.451417 0.000000 BFGS: 27 14:38:42 -712.451415 0.000000 BFGS: 28 14:38:42 -712.451417 0.000000 BFGS: 29 14:38:42 -712.451415 0.000000 BFGS: 30 14:38:42 -712.451416 0.000000 BFGS: 31 14:38:42 -712.451416 0.000000 BFGS: 32 14:38:43 -712.451415 0.000000 BFGS: 33 14:38:43 -712.451416 0.000000 BFGS: 34 14:38:43 -712.451415 0.000000 BFGS: 35 14:38:43 -712.451416 0.000000 BFGS: 36 14:38:43 -712.451416 0.000000 BFGS: 37 14:38:43 -712.451415 0.000000 BFGS: 38 14:38:43 -712.451416 0.000000 BFGS: 39 14:38:43 -712.451415 0.000000 BFGS: 40 14:38:43 -712.451416 0.000000 BFGS: 41 14:38:44 -712.451416 0.000000 BFGS: 42 14:38:44 -712.451415 0.000000 BFGS: 43 14:38:44 -712.451416 0.000000 BFGS: 44 14:38:44 -712.451415 0.000000 BFGS: 45 14:38:44 -712.451416 0.000000 BFGS: 46 14:38:44 -712.451416 0.000000 BFGS: 47 14:38:45 -712.451415 0.000000 BFGS: 48 14:38:45 -712.451416 0.000000 BFGS: 49 14:38:45 -712.451415 0.000000 BFGS: 50 14:38:45 -712.451416 0.000000 BFGS: 51 14:38:45 -712.451416 0.000000 BFGS: 52 14:38:45 -712.451415 0.000000 BFGS: 53 14:38:45 -712.451416 0.000000 BFGS: 54 14:38:46 -712.451415 0.000000 BFGS: 55 14:38:46 -712.451416 0.000000 BFGS: 56 14:38:46 -712.451416 0.000000 BFGS: 57 14:38:46 -712.451415 0.000000 BFGS: 58 14:38:46 -712.451416 0.000000 BFGS: 59 14:38:46 -712.451415 0.000000 BFGS: 60 14:38:46 -712.451416 0.000000 BFGS: 61 14:38:46 -712.451416 0.000000 BFGS: 62 14:38:46 -712.451415 0.000000 BFGS: 63 14:38:46 -712.451416 0.000000 BFGS: 64 14:38:46 -712.451415 0.000000 BFGS: 65 14:38:46 -712.451416 0.000000 BFGS: 66 14:38:46 -712.451416 0.000000 BFGS: 67 14:38:46 -712.451415 0.000000 BFGS: 68 14:38:46 -712.451416 0.000000 BFGS: 69 14:38:47 -712.451415 0.000000 BFGS: 70 14:38:47 -712.451416 0.000000 BFGS: 71 14:38:47 -712.451416 0.000000 BFGS: 72 14:38:47 -712.451415 0.000000 BFGS: 73 14:38:47 -712.451416 0.000000 BFGS: 74 14:38:48 -712.451415 0.000000 BFGS: 75 14:38:48 -712.451416 0.000000 BFGS: 76 14:38:48 -712.451416 0.000000 BFGS: 77 14:38:48 -712.451415 0.000000 BFGS: 78 14:38:48 -712.451416 0.000000 BFGS: 79 14:38:49 -712.451415 0.000000 BFGS: 80 14:38:49 -712.451416 0.000000 BFGS: 81 14:38:49 -712.451416 0.000000 BFGS: 82 14:38:50 -712.451415 0.000000 BFGS: 83 14:38:50 -712.451416 0.000000 BFGS: 84 14:38:50 -712.451415 0.000000 BFGS: 85 14:38:50 -712.451416 0.000000 BFGS: 86 14:38:51 -712.451416 0.000000 BFGS: 87 14:38:51 -712.451415 0.000000 BFGS: 88 14:38:51 -712.451416 0.000000 BFGS: 89 14:38:51 -712.451415 0.000000 BFGS: 90 14:38:51 -712.451416 0.000000 BFGS: 91 14:38:51 -712.451416 0.000000 BFGS: 92 14:38:52 -712.451415 0.000000 BFGS: 93 14:38:52 -712.451416 0.000000 BFGS: 94 14:38:52 -712.451415 0.000000 BFGS: 95 14:38:52 -712.451416 0.000000 BFGS: 96 14:38:52 -712.451416 0.000000 BFGS: 97 14:38:52 -712.451415 0.000000 BFGS: 98 14:38:52 -712.451416 0.000000 BFGS: 99 14:38:52 -712.451415 0.000000 BFGS: 100 14:38:52 -712.451416 0.000000 BFGS: 101 14:38:53 -712.451416 0.000000 BFGS: 102 14:38:53 -712.451415 0.000000 BFGS: 103 14:38:53 -712.451416 0.000000 BFGS: 104 14:38:53 -712.451415 0.000000 BFGS: 105 14:38:53 -712.451416 0.000000 BFGS: 106 14:38:53 -712.451416 0.000000 BFGS: 107 14:38:53 -712.451415 0.000000 BFGS: 108 14:38:53 -712.451416 0.000000 BFGS: 109 14:38:53 -712.451415 0.000000 BFGS: 110 14:38:54 -712.451416 0.000000 BFGS: 111 14:38:54 -712.451416 0.000000 BFGS: 112 14:38:54 -712.451415 0.000000 BFGS: 113 14:38:54 -712.451416 0.000000 BFGS: 114 14:38:54 -712.451415 0.000000 BFGS: 115 14:38:54 -712.451416 0.000000 BFGS: 116 14:38:55 -712.451416 0.000000 BFGS: 117 14:38:55 -712.451415 0.000000 BFGS: 118 14:38:55 -712.451416 0.000000 BFGS: 119 14:38:55 -712.451415 0.000000 BFGS: 120 14:38:55 -712.451416 0.000000 BFGS: 121 14:38:55 -712.451416 0.000000 BFGS: 122 14:38:55 -712.451415 0.000000 BFGS: 123 14:38:55 -712.451416 0.000000 BFGS: 124 14:38:55 -712.451415 0.000000 BFGS: 125 14:38:55 -712.451416 0.000000 BFGS: 126 14:38:55 -712.451416 0.000000 BFGS: 127 14:38:56 -712.451415 0.000000 BFGS: 128 14:38:56 -712.451416 0.000000 BFGS: 129 14:38:56 -712.451415 0.000000 BFGS: 130 14:38:56 -712.451416 0.000000 BFGS: 131 14:38:56 -712.451416 0.000000 BFGS: 132 14:38:56 -712.451415 0.000000 BFGS: 133 14:38:56 -712.451416 0.000000 BFGS: 134 14:38:56 -712.451415 0.000000 BFGS: 135 14:38:56 -712.451416 0.000000 BFGS: 136 14:38:57 -712.451416 0.000000 BFGS: 137 14:38:57 -712.451415 0.000000 BFGS: 138 14:38:57 -712.451416 0.000000 BFGS: 139 14:38:57 -712.451415 0.000000 BFGS: 140 14:38:57 -712.451416 0.000000 BFGS: 141 14:38:57 -712.451416 0.000000 BFGS: 142 14:38:57 -712.451415 0.000000 BFGS: 143 14:38:57 -712.451416 0.000000 BFGS: 144 14:38:58 -712.451415 0.000000 BFGS: 145 14:38:58 -712.451416 0.000000 BFGS: 146 14:38:58 -712.451416 0.000000 BFGS: 147 14:38:58 -712.451415 0.000000 BFGS: 148 14:38:58 -712.451416 0.000000 BFGS: 149 14:38:58 -712.451415 0.000000 BFGS: 150 14:38:58 -712.451416 0.000000 BFGS: 151 14:38:58 -712.451416 0.000000 BFGS: 152 14:38:59 -712.451415 0.000000 BFGS: 153 14:38:59 -712.451416 0.000000 BFGS: 154 14:38:59 -712.451415 0.000000 BFGS: 155 14:38:59 -712.451416 0.000000 BFGS: 156 14:38:59 -712.451416 0.000000 BFGS: 157 14:38:59 -712.451415 0.000000 BFGS: 158 14:38:59 -712.451416 0.000000 BFGS: 159 14:38:59 -712.451415 0.000000 BFGS: 160 14:38:59 -712.451416 0.000000 BFGS: 161 14:38:59 -712.451416 0.000000 BFGS: 162 14:38:59 -712.451415 0.000000 BFGS: 163 14:39:00 -712.451416 0.000000 BFGS: 164 14:39:00 -712.451415 0.000000 BFGS: 165 14:39:00 -712.451416 0.000000 BFGS: 166 14:39:00 -712.451416 0.000000 BFGS: 167 14:39:00 -712.451415 0.000000 BFGS: 168 14:39:00 -712.451416 0.000000 BFGS: 169 14:39:00 -712.451415 0.000000 BFGS: 170 14:39:01 -712.451416 0.000000 BFGS: 171 14:39:01 -712.451416 0.000000 BFGS: 172 14:39:01 -712.451415 0.000000 BFGS: 173 14:39:01 -712.451416 0.000000 BFGS: 174 14:39:01 -712.451415 0.000000 BFGS: 175 14:39:01 -712.451416 0.000000 BFGS: 176 14:39:01 -712.451416 0.000000 BFGS: 177 14:39:01 -712.451415 0.000000 BFGS: 178 14:39:01 -712.451416 0.000000 BFGS: 179 14:39:01 -712.451415 0.000000 BFGS: 180 14:39:01 -712.451416 0.000000 BFGS: 181 14:39:01 -712.451416 0.000000 BFGS: 182 14:39:02 -712.451415 0.000000 BFGS: 183 14:39:02 -712.451416 0.000000 BFGS: 184 14:39:02 -712.451415 0.000000 BFGS: 185 14:39:02 -712.451416 0.000000 BFGS: 186 14:39:02 -712.451416 0.000000 BFGS: 187 14:39:02 -712.451415 0.000000 BFGS: 188 14:39:02 -712.451416 0.000000 BFGS: 189 14:39:03 -712.451415 0.000000 BFGS: 190 14:39:03 -712.451416 0.000000 BFGS: 191 14:39:03 -712.451416 0.000000 BFGS: 192 14:39:03 -712.451415 0.000000 BFGS: 193 14:39:03 -712.451416 0.000000 BFGS: 194 14:39:03 -712.451415 0.000000 BFGS: 195 14:39:03 -712.451416 0.000000 BFGS: 196 14:39:04 -712.451416 0.000000 BFGS: 197 14:39:04 -712.451415 0.000000 BFGS: 198 14:39:04 -712.451416 0.000000 BFGS: 199 14:39:04 -712.451415 0.000000 BFGS: 200 14:39:04 -712.451416 0.000000 BFGS: 201 14:39:04 -712.451416 0.000000 BFGS: 202 14:39:04 -712.451415 0.000000 BFGS: 203 14:39:04 -712.451416 0.000000 BFGS: 204 14:39:05 -712.451415 0.000000 BFGS: 205 14:39:05 -712.451416 0.000000 BFGS: 206 14:39:05 -712.451416 0.000000 BFGS: 207 14:39:05 -712.451415 0.000000 BFGS: 208 14:39:05 -712.451416 0.000000 BFGS: 209 14:39:05 -712.451415 0.000000 BFGS: 210 14:39:05 -712.451416 0.000000 BFGS: 211 14:39:06 -712.451416 0.000000 BFGS: 212 14:39:06 -712.451415 0.000000 BFGS: 213 14:39:06 -712.451416 0.000000 BFGS: 214 14:39:06 -712.451415 0.000000 BFGS: 215 14:39:06 -712.451416 0.000000 BFGS: 216 14:39:06 -712.451416 0.000000 BFGS: 217 14:39:06 -712.451415 0.000000 BFGS: 218 14:39:07 -712.451416 0.000000 BFGS: 219 14:39:07 -712.451415 0.000000 BFGS: 220 14:39:07 -712.451416 0.000000 BFGS: 221 14:39:07 -712.451416 0.000000 BFGS: 222 14:39:07 -712.451415 0.000000 BFGS: 223 14:39:07 -712.451416 0.000000 BFGS: 224 14:39:07 -712.451737 0.000084 BFGS: 225 14:39:08 -712.451425 0.000107 BFGS: 226 14:39:08 -712.451417 0.000046 BFGS: 227 14:39:08 -712.451422 0.000004 BFGS: 228 14:39:08 -712.451425 0.000001 BFGS: 229 14:39:08 -712.451413 0.000000 BFGS: 230 14:39:08 -712.451413 0.000000 BFGS: 231 14:39:08 -712.451413 0.000000 BFGS: 232 14:39:09 -712.451413 0.000000 BFGS: 233 14:39:09 -712.451413 0.000000 BFGS: 234 14:39:09 -712.451413 0.000000 BFGS: 235 14:39:09 -712.451413 0.000000 BFGS: 236 14:39:09 -712.451413 0.000000 BFGS: 237 14:39:09 -712.451413 0.000000 BFGS: 238 14:39:09 -712.451413 0.000000 Minimization converged after 238 steps. Maximum force component: 9.62187739446106e-09 eV/Angstrom Maximum stress component: 1.241277683545544e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 2.26285339e-31] [1.45826524e-15 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.45826524e-15 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.62325979e-01 1.00000000e+00 2.50000000e-01] [5.13093326e-16 2.62325979e-01 2.50000000e-01] [7.37674021e-01 7.37674021e-01 2.50000000e-01] [9.28992646e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.95659312e-01 5.83333333e-01] [4.04340688e-01 7.10073545e-02 5.83333333e-01] [5.95659312e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.28992646e-01 9.16666667e-01] [7.10073545e-02 4.04340688e-01 9.16666667e-01] [7.37674021e-01 1.00000000e+00 7.50000000e-01] [8.10147356e-16 7.37674021e-01 7.50000000e-01] [2.62325979e-01 2.62325979e-01 7.50000000e-01] [4.04340688e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.10073545e-02 8.33333333e-02] [9.28992646e-01 5.95659312e-01 8.33333333e-02] [7.10073545e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.04340688e-01 4.16666667e-01] [5.95659312e-01 9.28992646e-01 4.16666667e-01] [5.67563135e-01 1.00000000e+00 2.50000000e-01] [1.89034383e-15 5.67563135e-01 2.50000000e-01] [4.32436865e-01 4.32436865e-01 2.50000000e-01] [2.34229801e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.00896468e-01 5.83333333e-01] [9.91035318e-02 7.65770199e-01 5.83333333e-01] [9.00896468e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.34229801e-01 9.16666667e-01] [7.65770199e-01 9.91035318e-02 9.16666667e-01] [4.32436865e-01 1.00000000e+00 7.50000000e-01] [4.05073678e-16 4.32436865e-01 7.50000000e-01] [5.67563135e-01 5.67563135e-01 7.50000000e-01] [9.91035318e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.65770199e-01 8.33333333e-02] [2.34229801e-01 9.00896468e-01 8.33333333e-02] [7.65770199e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.91035318e-02 4.16666667e-01] [9.00896468e-01 2.34229801e-01 4.16666667e-01]] cellpar = Cell([[16.444756859995636, -1.9473913661839663e-17, 1.9693061139971807e-17], [-8.222378429997814, 14.241577199814683, -4.002012526598827e-17], [-1.7762839946822802e-15, 3.2556169979474616e-15, 4.766198169086231]]) forces = [[ 1.93461818e-22 -1.00525709e-21 -1.75222521e-24] [ 4.83654544e-22 -4.18857122e-22 -1.75222521e-24] [-3.86923635e-22 3.35085697e-22 -1.75222521e-24] [-3.38558181e-22 -5.02628546e-22 6.59484878e-40] [ 3.86923635e-22 -3.35085697e-22 4.16153487e-24] [ 1.93461818e-22 6.70171395e-22 -1.75222521e-24] [ 1.93461818e-22 3.35085697e-22 1.75222521e-24] [-4.83654544e-22 4.18857122e-22 1.75222521e-24] [-2.90192726e-22 -3.35085697e-22 1.75222521e-24] [ 2.07971454e-21 1.67542849e-22 2.13554432e-39] [ 3.86923635e-22 -1.00525709e-21 -4.16153487e-24] [-9.67309088e-22 2.34237079e-39 1.75222521e-24] [ 1.93461818e-22 -1.00525709e-21 -1.75222521e-24] [ 4.83654544e-22 -4.18857122e-22 -1.75222521e-24] [-3.86923635e-22 3.35085697e-22 -1.75222521e-24] [-3.38558181e-22 -5.02628546e-22 6.59484878e-40] [ 3.86923635e-22 -3.35085697e-22 4.16153487e-24] [ 1.93461818e-22 6.70171395e-22 -1.75222521e-24] [-6.64490266e-09 2.51322142e-22 -1.53399280e-23] [ 3.32245133e-09 -5.75465451e-09 1.40339728e-23] [ 3.32245133e-09 5.75465451e-09 -7.01711448e-24] [-6.64490266e-09 5.02636415e-22 3.32843215e-23] [ 3.32245133e-09 -5.75465451e-09 2.10428736e-23] [ 3.32245133e-09 5.75465451e-09 -1.75304657e-23] [-6.64490266e-09 3.35093566e-22 -1.57779843e-23] [ 3.32245133e-09 -5.75465451e-09 -1.13732928e-23] [ 3.32245133e-09 5.75465451e-09 -5.26488927e-24] [ 6.64490266e-09 -5.02636415e-22 -8.75316859e-24] [-3.32245133e-09 5.75465451e-09 -4.90784770e-23] [-3.32245133e-09 -5.75465451e-09 -1.75140385e-23] [ 6.64490266e-09 1.08902065e-21 -3.89790534e-23] [-3.32245133e-09 5.75465451e-09 -7.01051795e-23] [-3.32245133e-09 -5.75465451e-09 2.10349162e-23] [ 6.64490266e-09 1.84296347e-21 -1.22576190e-23] [-3.32245133e-09 5.75465451e-09 2.61216671e-24] [-3.32245133e-09 -5.75465451e-09 -2.62751645e-23] [-9.62187739e-09 1.34035418e-21 -2.80471258e-23] [ 4.81093870e-09 -8.33279026e-09 7.03231673e-24] [ 4.81093870e-09 8.33279026e-09 3.50326108e-23] [-9.62187739e-09 -6.70160001e-22 -2.10382250e-23] [ 4.81093870e-09 -8.33279026e-09 -3.50210883e-23] [ 4.81093870e-09 8.33279026e-09 6.30682141e-23] [-9.62187739e-09 1.67543988e-21 -2.80471258e-23] [ 4.81093870e-09 -8.33279026e-09 1.40412176e-23] [ 4.81093870e-09 8.33279026e-09 4.55459620e-23] [ 9.62187739e-09 -1.13942463e-26 1.15224701e-26] [-4.81093870e-09 8.33279026e-09 -2.10501184e-23] [-4.81093870e-09 -8.33279026e-09 -6.99700741e-24] [ 9.62187739e-09 -1.34035418e-21 5.60827292e-23] [-4.81093870e-09 8.33279026e-09 4.90388900e-23] [-4.81093870e-09 -8.33279026e-09 1.68225514e-22] [ 9.62187739e-09 -3.35097092e-22 7.02042331e-24] [-4.81093870e-09 8.33279026e-09 -1.40412176e-23] [-4.81093870e-09 -8.33279026e-09 -1.75103587e-23]] stress = [-1.24127768e-10 -1.24127768e-10 -9.53954106e-11 8.69246428e-26 -3.97071034e-26 -5.80072540e-25] energy per atom = -13.193544681585585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0