element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:32:39 14.848839 5.1516 BFGS: 1 15:32:39 14.101826 4.8882 BFGS: 2 15:32:39 13.390149 4.6511 BFGS: 3 15:32:39 12.711849 4.4227 BFGS: 4 15:32:39 12.065717 4.2024 BFGS: 5 15:32:39 11.452379 4.0006 BFGS: 6 15:32:39 10.870964 3.8097 BFGS: 7 15:32:39 10.320165 3.6264 BFGS: 8 15:32:39 9.798734 3.4504 BFGS: 9 15:32:39 9.305482 3.2812 BFGS: 10 15:32:39 8.839275 3.1186 BFGS: 11 15:32:39 8.399028 2.9623 BFGS: 12 15:32:39 7.983706 2.8120 BFGS: 13 15:32:39 7.592316 2.6674 BFGS: 14 15:32:39 7.223909 2.5283 BFGS: 15 15:32:39 6.877579 2.3944 BFGS: 16 15:32:39 6.552453 2.2655 BFGS: 17 15:32:39 6.247697 2.1415 BFGS: 18 15:32:39 5.962424 2.0240 BFGS: 19 15:32:39 5.692803 1.9269 BFGS: 20 15:32:39 5.435984 1.8326 BFGS: 21 15:32:39 5.191580 1.7410 BFGS: 22 15:32:39 4.959219 1.6519 BFGS: 23 15:32:39 4.738544 1.5653 BFGS: 24 15:32:39 4.529208 1.4811 BFGS: 25 15:32:39 4.330881 1.3991 BFGS: 26 15:32:39 4.143241 1.3193 BFGS: 27 15:32:39 3.965982 1.2416 BFGS: 28 15:32:39 3.798806 1.1659 BFGS: 29 15:32:39 3.641333 1.0982 BFGS: 30 15:32:39 3.493043 1.0365 BFGS: 31 15:32:39 3.353732 0.9766 BFGS: 32 15:32:39 3.223132 0.9182 BFGS: 33 15:32:39 3.100986 0.8615 BFGS: 34 15:32:39 2.987022 0.8109 BFGS: 35 15:32:39 2.879529 0.7913 BFGS: 36 15:32:39 2.777754 0.7722 BFGS: 37 15:32:39 2.680065 0.7536 BFGS: 38 15:32:39 2.585108 0.7354 BFGS: 39 15:32:39 2.492809 0.7176 BFGS: 40 15:32:39 2.403098 0.7001 BFGS: 41 15:32:39 2.315907 0.6831 BFGS: 42 15:32:39 2.231170 0.6664 BFGS: 43 15:32:39 2.148822 0.6500 BFGS: 44 15:32:39 2.068803 0.6340 BFGS: 45 15:32:39 1.991052 0.6183 BFGS: 46 15:32:39 1.915513 0.6030 BFGS: 47 15:32:39 1.842129 0.5879 BFGS: 48 15:32:39 1.770846 0.5731 BFGS: 49 15:32:39 1.701614 0.5587 BFGS: 50 15:32:39 1.634380 0.5445 BFGS: 51 15:32:39 1.569097 0.5306 BFGS: 52 15:32:39 1.505717 0.5169 BFGS: 53 15:32:39 1.444194 0.5035 BFGS: 54 15:32:39 1.384484 0.4904 BFGS: 55 15:32:39 1.326544 0.4774 BFGS: 56 15:32:39 1.270332 0.4648 BFGS: 57 15:32:39 1.215808 0.4523 BFGS: 58 15:32:39 1.162932 0.4401 BFGS: 59 15:32:39 1.111667 0.4281 BFGS: 60 15:32:39 1.061976 0.4164 BFGS: 61 15:32:39 1.013823 0.4048 BFGS: 62 15:32:39 0.967172 0.3934 BFGS: 63 15:32:39 0.921991 0.3822 BFGS: 64 15:32:39 0.878247 0.3713 BFGS: 65 15:32:39 0.835907 0.3605 BFGS: 66 15:32:39 0.794941 0.3499 BFGS: 67 15:32:39 0.755319 0.3395 BFGS: 68 15:32:39 0.717011 0.3292 BFGS: 69 15:32:39 0.679989 0.3191 BFGS: 70 15:32:39 0.644226 0.3092 BFGS: 71 15:32:39 0.609695 0.2995 BFGS: 72 15:32:39 0.576368 0.2899 BFGS: 73 15:32:39 0.544222 0.2805 BFGS: 74 15:32:39 0.513232 0.2712 BFGS: 75 15:32:39 0.483372 0.2621 BFGS: 76 15:32:39 0.454621 0.2531 BFGS: 77 15:32:39 0.426954 0.2443 BFGS: 78 15:32:39 0.400351 0.2356 BFGS: 79 15:32:39 0.374788 0.2271 BFGS: 80 15:32:39 0.350246 0.2187 BFGS: 81 15:32:39 0.326704 0.2104 BFGS: 82 15:32:39 0.304141 0.2023 BFGS: 83 15:32:39 0.282538 0.1943 BFGS: 84 15:32:39 0.261877 0.1864 BFGS: 85 15:32:39 0.242138 0.1787 BFGS: 86 15:32:39 0.223304 0.1710 BFGS: 87 15:32:39 0.205357 0.1635 BFGS: 88 15:32:39 0.188280 0.1561 BFGS: 89 15:32:40 0.172056 0.1488 BFGS: 90 15:32:40 0.156669 0.1417 BFGS: 91 15:32:40 0.142102 0.1346 BFGS: 92 15:32:40 0.128341 0.1277 BFGS: 93 15:32:40 0.115370 0.1208 BFGS: 94 15:32:40 0.103175 0.1141 BFGS: 95 15:32:40 0.091740 0.1074 BFGS: 96 15:32:40 0.081052 0.1009 BFGS: 97 15:32:40 0.071097 0.0944 BFGS: 98 15:32:40 0.061861 0.0881 BFGS: 99 15:32:40 0.053331 0.0818 BFGS: 100 15:32:40 0.045494 0.0757 BFGS: 101 15:32:40 0.038337 0.0696 BFGS: 102 15:32:40 0.031849 0.0636 BFGS: 103 15:32:40 0.026017 0.0577 BFGS: 104 15:32:40 0.020828 0.0519 BFGS: 105 15:32:40 0.016272 0.0462 BFGS: 106 15:32:40 0.012336 0.0419 BFGS: 107 15:32:40 0.009009 0.0404 BFGS: 108 15:32:40 0.006279 0.0388 BFGS: 109 15:32:40 0.004134 0.0369 BFGS: 110 15:32:40 0.002561 0.0349 BFGS: 111 15:32:40 0.001499 0.0290 BFGS: 112 15:32:40 0.000731 0.0202 BFGS: 113 15:32:40 0.000237 0.0115 BFGS: 114 15:32:40 0.000015 0.0028 BFGS: 115 15:32:40 0.000000 0.0000 BFGS: 116 15:32:40 0.000000 0.0000 BFGS: 117 15:32:40 0.000000 0.0000 Minimization converged after 117 steps. Maximum force component: 7.291944825748383e-13 eV/Angstrom Maximum stress component: 7.59877324198054e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.57204447] [0.66666666 0.33333334 0.07204447] [0.66666666 0.33333334 0.42795553] [0.33333333 0.66666667 0.92795553]] cellpar = Cell([[8.881173569920998, 3.230644042925902e-17, -1.887209129540252e-36], [-4.440586784960499, 7.691321926970517, -1.1910687587392864e-36], [3.1308481522246846e-35, 1.0846226860343528e-34, 15.453298522594057]]) forces = [[ 5.17071601e-46 8.93035127e-46 -7.29194483e-13] [ 5.17071601e-46 8.93035127e-46 -7.29194483e-13] [-5.17071601e-46 -8.93035127e-46 7.29194483e-13] [-5.17071601e-46 -8.93035127e-46 7.29194483e-13]] stress = [-2.20342884e-46 -2.20342884e-46 -7.59877324e-15 3.15687797e-47 4.38604407e-50 1.29603658e-61] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0