element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 17:20:35 28.035732 5.0242 BFGS: 1 17:20:35 27.308652 4.8976 BFGS: 2 17:20:35 26.605788 4.7734 BFGS: 3 17:20:35 25.926293 4.6517 BFGS: 4 17:20:35 25.269370 4.5323 BFGS: 5 17:20:35 24.634268 4.4152 BFGS: 6 17:20:35 24.020276 4.3003 BFGS: 7 17:20:35 23.426726 4.1877 BFGS: 8 17:20:35 22.852979 4.0771 BFGS: 9 17:20:35 22.298435 3.9685 BFGS: 10 17:20:35 21.762517 3.8620 BFGS: 11 17:20:35 21.244558 3.7623 BFGS: 12 17:20:35 20.743596 3.6687 BFGS: 13 17:20:35 20.259224 3.5772 BFGS: 14 17:20:35 19.789583 3.4952 BFGS: 15 17:20:35 19.331678 3.4145 BFGS: 16 17:20:35 18.885273 3.3351 BFGS: 17 17:20:35 18.450139 3.2570 BFGS: 18 17:20:35 18.026054 3.1802 BFGS: 19 17:20:35 17.612804 3.1047 BFGS: 20 17:20:35 17.210177 3.0303 BFGS: 21 17:20:35 16.817972 2.9572 BFGS: 22 17:20:35 16.435969 2.8853 BFGS: 23 17:20:35 16.063502 2.8144 BFGS: 24 17:20:35 15.699987 2.7446 BFGS: 25 17:20:35 15.345271 2.6758 BFGS: 26 17:20:35 14.999208 2.6080 BFGS: 27 17:20:35 14.661655 2.5411 BFGS: 28 17:20:35 14.332473 2.4752 BFGS: 29 17:20:35 14.011526 2.4102 BFGS: 30 17:20:35 13.698683 2.3462 BFGS: 31 17:20:35 13.393814 2.2830 BFGS: 32 17:20:35 13.096795 2.2207 BFGS: 33 17:20:35 12.807235 2.1708 BFGS: 34 17:20:35 12.524524 2.1278 BFGS: 35 17:20:35 12.248688 2.0855 BFGS: 36 17:20:35 11.979594 2.0440 BFGS: 37 17:20:35 11.717114 2.0032 BFGS: 38 17:20:35 11.461124 1.9631 BFGS: 39 17:20:35 11.211500 1.9237 BFGS: 40 17:20:35 10.968122 1.8849 BFGS: 41 17:20:35 10.730873 1.8468 BFGS: 42 17:20:35 10.499637 1.8093 BFGS: 43 17:20:35 10.274304 1.7724 BFGS: 44 17:20:35 10.054761 1.7361 BFGS: 45 17:20:35 9.840901 1.7004 BFGS: 46 17:20:35 9.632620 1.6653 BFGS: 47 17:20:35 9.429812 1.6308 BFGS: 48 17:20:35 9.232378 1.5967 BFGS: 49 17:20:35 9.040218 1.5633 BFGS: 50 17:20:35 8.853236 1.5303 BFGS: 51 17:20:35 8.671335 1.4979 BFGS: 52 17:20:35 8.494423 1.4660 BFGS: 53 17:20:35 8.322410 1.4345 BFGS: 54 17:20:35 8.155204 1.4036 BFGS: 55 17:20:35 7.992720 1.3731 BFGS: 56 17:20:35 7.834871 1.3431 BFGS: 57 17:20:35 7.681573 1.3135 BFGS: 58 17:20:35 7.532743 1.2844 BFGS: 59 17:20:35 7.388302 1.2557 BFGS: 60 17:20:35 7.248169 1.2274 BFGS: 61 17:20:35 7.112234 1.1995 BFGS: 62 17:20:35 6.980228 1.1720 BFGS: 63 17:20:35 6.852033 1.1448 BFGS: 64 17:20:35 6.727584 1.1179 BFGS: 65 17:20:35 6.606819 1.0913 BFGS: 66 17:20:35 6.489675 1.0650 BFGS: 67 17:20:35 6.376091 1.0390 BFGS: 68 17:20:35 6.266008 1.0132 BFGS: 69 17:20:35 6.159161 0.9962 BFGS: 70 17:20:35 6.055395 0.9795 BFGS: 71 17:20:35 5.954414 0.9676 BFGS: 72 17:20:35 5.855215 0.9584 BFGS: 73 17:20:35 5.757633 0.9491 BFGS: 74 17:20:35 5.661633 0.9399 BFGS: 75 17:20:35 5.567180 0.9306 BFGS: 76 17:20:35 5.474241 0.9214 BFGS: 77 17:20:35 5.382785 0.9121 BFGS: 78 17:20:35 5.292780 0.9029 BFGS: 79 17:20:36 5.204197 0.8937 BFGS: 80 17:20:36 5.117009 0.8844 BFGS: 81 17:20:36 5.031187 0.8752 BFGS: 82 17:20:36 4.946705 0.8660 BFGS: 83 17:20:36 4.863538 0.8568 BFGS: 84 17:20:36 4.781660 0.8476 BFGS: 85 17:20:36 4.701048 0.8385 BFGS: 86 17:20:36 4.621679 0.8293 BFGS: 87 17:20:36 4.543530 0.8202 BFGS: 88 17:20:36 4.466580 0.8111 BFGS: 89 17:20:36 4.390806 0.8021 BFGS: 90 17:20:36 4.316161 0.7930 BFGS: 91 17:20:36 4.242509 0.7841 BFGS: 92 17:20:36 4.169825 0.7752 BFGS: 93 17:20:36 4.098096 0.7664 BFGS: 94 17:20:36 4.027312 0.7576 BFGS: 95 17:20:36 3.957460 0.7490 BFGS: 96 17:20:36 3.888530 0.7404 BFGS: 97 17:20:36 3.820510 0.7319 BFGS: 98 17:20:36 3.753391 0.7235 BFGS: 99 17:20:36 3.687161 0.7151 BFGS: 100 17:20:36 3.621810 0.7068 BFGS: 101 17:20:36 3.557328 0.6986 BFGS: 102 17:20:36 3.493705 0.6905 BFGS: 103 17:20:36 3.430930 0.6824 BFGS: 104 17:20:36 3.368995 0.6744 BFGS: 105 17:20:36 3.307888 0.6665 BFGS: 106 17:20:36 3.247602 0.6586 BFGS: 107 17:20:36 3.188126 0.6508 BFGS: 108 17:20:36 3.129451 0.6431 BFGS: 109 17:20:36 3.071568 0.6354 BFGS: 110 17:20:36 3.014467 0.6278 BFGS: 111 17:20:36 2.958142 0.6203 BFGS: 112 17:20:36 2.902581 0.6128 BFGS: 113 17:20:36 2.847778 0.6054 BFGS: 114 17:20:36 2.793722 0.5980 BFGS: 115 17:20:36 2.740407 0.5907 BFGS: 116 17:20:36 2.687824 0.5835 BFGS: 117 17:20:36 2.635964 0.5763 BFGS: 118 17:20:36 2.584820 0.5692 BFGS: 119 17:20:36 2.534383 0.5622 BFGS: 120 17:20:36 2.484646 0.5552 BFGS: 121 17:20:36 2.435602 0.5482 BFGS: 122 17:20:36 2.387242 0.5414 BFGS: 123 17:20:36 2.339560 0.5345 BFGS: 124 17:20:36 2.292547 0.5278 BFGS: 125 17:20:36 2.246196 0.5210 BFGS: 126 17:20:36 2.200501 0.5144 BFGS: 127 17:20:36 2.155455 0.5078 BFGS: 128 17:20:36 2.111049 0.5012 BFGS: 129 17:20:36 2.067278 0.4947 BFGS: 130 17:20:36 2.024135 0.4883 BFGS: 131 17:20:36 1.981612 0.4819 BFGS: 132 17:20:36 1.939704 0.4755 BFGS: 133 17:20:36 1.898403 0.4692 BFGS: 134 17:20:36 1.857704 0.4630 BFGS: 135 17:20:36 1.817599 0.4568 BFGS: 136 17:20:36 1.778083 0.4506 BFGS: 137 17:20:36 1.739150 0.4445 BFGS: 138 17:20:36 1.700793 0.4384 BFGS: 139 17:20:36 1.663006 0.4324 BFGS: 140 17:20:36 1.625784 0.4265 BFGS: 141 17:20:36 1.589120 0.4206 BFGS: 142 17:20:36 1.553009 0.4147 BFGS: 143 17:20:36 1.517445 0.4089 BFGS: 144 17:20:36 1.482422 0.4031 BFGS: 145 17:20:36 1.447935 0.3974 BFGS: 146 17:20:36 1.413978 0.3917 BFGS: 147 17:20:36 1.380546 0.3860 BFGS: 148 17:20:36 1.347633 0.3804 BFGS: 149 17:20:36 1.315235 0.3749 BFGS: 150 17:20:36 1.283345 0.3693 BFGS: 151 17:20:36 1.251960 0.3639 BFGS: 152 17:20:36 1.221073 0.3584 BFGS: 153 17:20:36 1.190680 0.3531 BFGS: 154 17:20:36 1.160775 0.3477 BFGS: 155 17:20:36 1.131355 0.3424 BFGS: 156 17:20:36 1.102413 0.3371 BFGS: 157 17:20:36 1.073946 0.3319 BFGS: 158 17:20:36 1.045948 0.3267 BFGS: 159 17:20:36 1.018416 0.3216 BFGS: 160 17:20:36 0.991343 0.3165 BFGS: 161 17:20:36 0.964727 0.3114 BFGS: 162 17:20:36 0.938561 0.3064 BFGS: 163 17:20:36 0.912843 0.3014 BFGS: 164 17:20:36 0.887568 0.2964 BFGS: 165 17:20:36 0.862730 0.2915 BFGS: 166 17:20:36 0.838327 0.2866 BFGS: 167 17:20:36 0.814354 0.2818 BFGS: 168 17:20:36 0.790806 0.2770 BFGS: 169 17:20:36 0.767680 0.2722 BFGS: 170 17:20:36 0.744972 0.2675 BFGS: 171 17:20:36 0.722677 0.2628 BFGS: 172 17:20:36 0.700792 0.2581 BFGS: 173 17:20:36 0.679314 0.2535 BFGS: 174 17:20:36 0.658237 0.2489 BFGS: 175 17:20:36 0.637558 0.2444 BFGS: 176 17:20:36 0.617275 0.2399 BFGS: 177 17:20:36 0.597382 0.2354 BFGS: 178 17:20:36 0.577876 0.2309 BFGS: 179 17:20:36 0.558755 0.2265 BFGS: 180 17:20:36 0.540013 0.2221 BFGS: 181 17:20:36 0.521648 0.2178 BFGS: 182 17:20:36 0.503657 0.2134 BFGS: 183 17:20:36 0.486035 0.2092 BFGS: 184 17:20:36 0.468780 0.2049 BFGS: 185 17:20:36 0.451889 0.2007 BFGS: 186 17:20:36 0.435357 0.1965 BFGS: 187 17:20:36 0.419182 0.1923 BFGS: 188 17:20:36 0.403361 0.1882 BFGS: 189 17:20:36 0.387891 0.1841 BFGS: 190 17:20:36 0.372767 0.1801 BFGS: 191 17:20:36 0.357989 0.1760 BFGS: 192 17:20:36 0.343551 0.1720 BFGS: 193 17:20:36 0.329452 0.1681 BFGS: 194 17:20:36 0.315689 0.1641 BFGS: 195 17:20:36 0.302258 0.1602 BFGS: 196 17:20:36 0.289156 0.1563 BFGS: 197 17:20:36 0.276382 0.1525 BFGS: 198 17:20:36 0.263932 0.1486 BFGS: 199 17:20:36 0.251803 0.1449 BFGS: 200 17:20:36 0.239994 0.1411 BFGS: 201 17:20:36 0.228500 0.1374 BFGS: 202 17:20:36 0.217319 0.1336 BFGS: 203 17:20:36 0.206450 0.1300 BFGS: 204 17:20:36 0.195888 0.1263 BFGS: 205 17:20:36 0.185633 0.1227 BFGS: 206 17:20:36 0.175681 0.1191 BFGS: 207 17:20:36 0.166029 0.1155 BFGS: 208 17:20:36 0.156676 0.1120 BFGS: 209 17:20:36 0.147619 0.1085 BFGS: 210 17:20:36 0.138856 0.1050 BFGS: 211 17:20:36 0.130384 0.1015 BFGS: 212 17:20:36 0.122201 0.0981 BFGS: 213 17:20:36 0.114305 0.0947 BFGS: 214 17:20:36 0.106693 0.0913 BFGS: 215 17:20:36 0.099364 0.0879 BFGS: 216 17:20:36 0.092315 0.0846 BFGS: 217 17:20:36 0.085544 0.0813 BFGS: 218 17:20:36 0.079049 0.0780 BFGS: 219 17:20:36 0.072828 0.0747 BFGS: 220 17:20:36 0.066879 0.0715 BFGS: 221 17:20:36 0.061199 0.0683 BFGS: 222 17:20:36 0.055788 0.0651 BFGS: 223 17:20:36 0.050642 0.0619 BFGS: 224 17:20:36 0.045760 0.0588 BFGS: 225 17:20:36 0.041140 0.0557 BFGS: 226 17:20:36 0.036781 0.0526 BFGS: 227 17:20:36 0.032680 0.0495 BFGS: 228 17:20:36 0.028835 0.0464 BFGS: 229 17:20:36 0.025245 0.0434 BFGS: 230 17:20:36 0.021908 0.0404 BFGS: 231 17:20:36 0.018822 0.0374 BFGS: 232 17:20:36 0.015985 0.0344 BFGS: 233 17:20:36 0.013397 0.0315 BFGS: 234 17:20:36 0.011054 0.0295 BFGS: 235 17:20:36 0.008956 0.0282 BFGS: 236 17:20:36 0.007098 0.0261 BFGS: 237 17:20:36 0.005459 0.0229 BFGS: 238 17:20:36 0.004038 0.0197 BFGS: 239 17:20:36 0.002832 0.0165 BFGS: 240 17:20:36 0.001842 0.0133 BFGS: 241 17:20:36 0.001065 0.0101 BFGS: 242 17:20:36 0.000501 0.0070 BFGS: 243 17:20:36 0.000147 0.0038 BFGS: 244 17:20:36 0.000004 0.0006 BFGS: 245 17:20:36 0.000000 0.0000 BFGS: 246 17:20:36 0.000000 0.0000 Minimization converged after 246 steps. Maximum force component: 4.1985986174329625e-10 eV/Angstrom Maximum stress component: 1.0501732027760735e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.11217047e-01 8.11217047e-01 6.32148099e-32] [1.88782953e-01 1.88782953e-01 0.00000000e+00] [1.88782953e-01 8.11217047e-01 3.28717012e-32] [8.11217047e-01 1.88782953e-01 0.00000000e+00] [3.11217047e-01 3.11217047e-01 5.00000000e-01] [6.88782953e-01 6.88782953e-01 5.00000000e-01] [6.88782953e-01 3.11217047e-01 5.00000000e-01] [3.11217047e-01 6.88782953e-01 5.00000000e-01]] cellpar = Cell([[14.710842624310638, 1.4928323066120854e-35, -1.033955289232678e-31], [2.6196522130031443e-36, 14.710842624310636, 2.5947098015919837e-16], [1.0699775368538935e-31, 1.639603318674049e-16, 9.749259435612538]]) forces = [[ 4.19859862e-10 4.19859862e-10 7.40552072e-27] [-4.19859862e-10 -4.19859862e-10 -7.40552072e-27] [-4.19859862e-10 4.19859862e-10 7.40552072e-27] [ 4.19859862e-10 -4.19859862e-10 -7.40552072e-27] [ 4.19859862e-10 4.19859862e-10 7.40552072e-27] [-4.19859862e-10 -4.19859862e-10 -7.40552072e-27] [-4.19859862e-10 4.19859862e-10 7.40552072e-27] [ 4.19859862e-10 -4.19859862e-10 -7.40552072e-27]] stress = [-1.43369745e-12 -1.43369745e-12 -1.05017320e-11 -1.88318644e-27 -3.48863880e-44 -5.17946198e-60] energy per atom = 2.7755575615628914e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0