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 16:26:20 14.848839 5.151635 BFGS: 1 16:26:20 14.101826 4.888206 BFGS: 2 16:26:20 13.390149 4.651122 BFGS: 3 16:26:20 12.711849 4.422652 BFGS: 4 16:26:20 12.065717 4.202388 BFGS: 5 16:26:20 11.452379 4.000571 BFGS: 6 16:26:20 10.870964 3.809707 BFGS: 7 16:26:20 10.320165 3.626426 BFGS: 8 16:26:20 9.798734 3.450371 BFGS: 9 16:26:20 9.305482 3.281207 BFGS: 10 16:26:20 8.839275 3.118618 BFGS: 11 16:26:20 8.399028 2.962306 BFGS: 12 16:26:20 7.983706 2.811989 BFGS: 13 16:26:21 7.592316 2.667400 BFGS: 14 16:26:21 7.223909 2.528287 BFGS: 15 16:26:21 6.877579 2.394412 BFGS: 16 16:26:21 6.552453 2.265549 BFGS: 17 16:26:21 6.247697 2.141483 BFGS: 18 16:26:21 5.962424 2.024006 BFGS: 19 16:26:21 5.692803 1.926911 BFGS: 20 16:26:21 5.435984 1.832605 BFGS: 21 16:26:21 5.191580 1.740973 BFGS: 22 16:26:21 4.959219 1.651906 BFGS: 23 16:26:21 4.738544 1.565301 BFGS: 24 16:26:21 4.529208 1.481059 BFGS: 25 16:26:21 4.330881 1.399087 BFGS: 26 16:26:21 4.143241 1.319296 BFGS: 27 16:26:21 3.965982 1.241602 BFGS: 28 16:26:21 3.798806 1.165924 BFGS: 29 16:26:21 3.641333 1.098197 BFGS: 30 16:26:21 3.493043 1.036534 BFGS: 31 16:26:21 3.353732 0.976568 BFGS: 32 16:26:21 3.223132 0.918236 BFGS: 33 16:26:21 3.100986 0.861477 BFGS: 34 16:26:21 2.987022 0.810885 BFGS: 35 16:26:21 2.879529 0.791316 BFGS: 36 16:26:21 2.777754 0.772225 BFGS: 37 16:26:21 2.680065 0.753595 BFGS: 38 16:26:21 2.585108 0.735378 BFGS: 39 16:26:21 2.492809 0.717561 BFGS: 40 16:26:21 2.403098 0.700129 BFGS: 41 16:26:21 2.315907 0.683070 BFGS: 42 16:26:21 2.231170 0.666372 BFGS: 43 16:26:21 2.148822 0.650023 BFGS: 44 16:26:21 2.068803 0.634012 BFGS: 45 16:26:21 1.991052 0.618327 BFGS: 46 16:26:21 1.915513 0.602960 BFGS: 47 16:26:21 1.842129 0.587900 BFGS: 48 16:26:21 1.770846 0.573138 BFGS: 49 16:26:21 1.701614 0.558664 BFGS: 50 16:26:21 1.634380 0.544472 BFGS: 51 16:26:21 1.569097 0.530552 BFGS: 52 16:26:21 1.505717 0.516896 BFGS: 53 16:26:21 1.444194 0.503498 BFGS: 54 16:26:21 1.384484 0.490351 BFGS: 55 16:26:21 1.326544 0.477446 BFGS: 56 16:26:21 1.270332 0.464779 BFGS: 57 16:26:21 1.215808 0.452342 BFGS: 58 16:26:21 1.162932 0.440130 BFGS: 59 16:26:21 1.111667 0.428138 BFGS: 60 16:26:21 1.061976 0.416358 BFGS: 61 16:26:21 1.013823 0.404787 BFGS: 62 16:26:21 0.967172 0.393418 BFGS: 63 16:26:21 0.921991 0.382248 BFGS: 64 16:26:21 0.878247 0.371272 BFGS: 65 16:26:21 0.835907 0.360484 BFGS: 66 16:26:21 0.794941 0.349881 BFGS: 67 16:26:21 0.755319 0.339459 BFGS: 68 16:26:21 0.717011 0.329212 BFGS: 69 16:26:21 0.679989 0.319139 BFGS: 70 16:26:21 0.644226 0.309233 BFGS: 71 16:26:21 0.609695 0.299493 BFGS: 72 16:26:21 0.576368 0.289914 BFGS: 73 16:26:21 0.544222 0.280494 BFGS: 74 16:26:21 0.513232 0.271228 BFGS: 75 16:26:21 0.483372 0.262113 BFGS: 76 16:26:21 0.454621 0.253147 BFGS: 77 16:26:21 0.426954 0.244327 BFGS: 78 16:26:21 0.400351 0.235649 BFGS: 79 16:26:21 0.374788 0.227110 BFGS: 80 16:26:21 0.350246 0.218709 BFGS: 81 16:26:21 0.326704 0.210442 BFGS: 82 16:26:21 0.304141 0.202306 BFGS: 83 16:26:21 0.282538 0.194300 BFGS: 84 16:26:21 0.261877 0.186420 BFGS: 85 16:26:21 0.242138 0.178664 BFGS: 86 16:26:21 0.223304 0.171030 BFGS: 87 16:26:21 0.205357 0.163515 BFGS: 88 16:26:21 0.188280 0.156118 BFGS: 89 16:26:21 0.172056 0.148835 BFGS: 90 16:26:21 0.156669 0.141665 BFGS: 91 16:26:21 0.142102 0.134605 BFGS: 92 16:26:21 0.128341 0.127654 BFGS: 93 16:26:21 0.115370 0.120809 BFGS: 94 16:26:21 0.103175 0.114068 BFGS: 95 16:26:21 0.091740 0.107429 BFGS: 96 16:26:21 0.081052 0.100889 BFGS: 97 16:26:21 0.071097 0.094448 BFGS: 98 16:26:21 0.061861 0.088102 BFGS: 99 16:26:21 0.053331 0.081849 BFGS: 100 16:26:21 0.045494 0.075687 BFGS: 101 16:26:21 0.038337 0.069615 BFGS: 102 16:26:21 0.031849 0.063628 BFGS: 103 16:26:21 0.026017 0.057725 BFGS: 104 16:26:21 0.020828 0.051902 BFGS: 105 16:26:21 0.016272 0.046158 BFGS: 106 16:26:21 0.012336 0.041908 BFGS: 107 16:26:21 0.009009 0.040421 BFGS: 108 16:26:21 0.006279 0.038774 BFGS: 109 16:26:21 0.004134 0.036935 BFGS: 110 16:26:21 0.002561 0.034850 BFGS: 111 16:26:21 0.001499 0.028970 BFGS: 112 16:26:21 0.000731 0.020175 BFGS: 113 16:26:21 0.000237 0.011466 BFGS: 114 16:26:21 0.000015 0.002843 BFGS: 115 16:26:21 0.000000 0.000028 BFGS: 116 16:26:21 0.000000 0.000000 BFGS: 117 16:26:21 0.000000 0.000000 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