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 15:39:29 14.848839 5.151635 BFGS: 1 15:39:29 14.101826 4.888206 BFGS: 2 15:39:29 13.390149 4.651122 BFGS: 3 15:39:29 12.711849 4.422652 BFGS: 4 15:39:29 12.065717 4.202388 BFGS: 5 15:39:29 11.452379 4.000571 BFGS: 6 15:39:29 10.870964 3.809707 BFGS: 7 15:39:29 10.320165 3.626426 BFGS: 8 15:39:29 9.798734 3.450371 BFGS: 9 15:39:29 9.305482 3.281207 BFGS: 10 15:39:29 8.839275 3.118618 BFGS: 11 15:39:29 8.399028 2.962306 BFGS: 12 15:39:29 7.983706 2.811989 BFGS: 13 15:39:29 7.592316 2.667400 BFGS: 14 15:39:29 7.223909 2.528287 BFGS: 15 15:39:29 6.877579 2.394412 BFGS: 16 15:39:29 6.552453 2.265549 BFGS: 17 15:39:29 6.247697 2.141483 BFGS: 18 15:39:29 5.962424 2.024006 BFGS: 19 15:39:29 5.692803 1.926911 BFGS: 20 15:39:29 5.435984 1.832605 BFGS: 21 15:39:29 5.191580 1.740973 BFGS: 22 15:39:29 4.959219 1.651906 BFGS: 23 15:39:29 4.738544 1.565301 BFGS: 24 15:39:29 4.529208 1.481059 BFGS: 25 15:39:29 4.330881 1.399087 BFGS: 26 15:39:29 4.143241 1.319296 BFGS: 27 15:39:29 3.965982 1.241602 BFGS: 28 15:39:29 3.798806 1.165924 BFGS: 29 15:39:29 3.641333 1.098197 BFGS: 30 15:39:29 3.493043 1.036534 BFGS: 31 15:39:29 3.353732 0.976568 BFGS: 32 15:39:29 3.223132 0.918236 BFGS: 33 15:39:29 3.100986 0.861477 BFGS: 34 15:39:29 2.987022 0.810885 BFGS: 35 15:39:29 2.879529 0.791316 BFGS: 36 15:39:29 2.777754 0.772225 BFGS: 37 15:39:29 2.680065 0.753595 BFGS: 38 15:39:29 2.585108 0.735378 BFGS: 39 15:39:29 2.492809 0.717561 BFGS: 40 15:39:29 2.403098 0.700129 BFGS: 41 15:39:29 2.315907 0.683070 BFGS: 42 15:39:29 2.231170 0.666372 BFGS: 43 15:39:29 2.148822 0.650023 BFGS: 44 15:39:29 2.068803 0.634012 BFGS: 45 15:39:29 1.991052 0.618327 BFGS: 46 15:39:29 1.915513 0.602960 BFGS: 47 15:39:29 1.842129 0.587900 BFGS: 48 15:39:29 1.770846 0.573138 BFGS: 49 15:39:29 1.701614 0.558664 BFGS: 50 15:39:29 1.634380 0.544472 BFGS: 51 15:39:29 1.569097 0.530552 BFGS: 52 15:39:29 1.505717 0.516896 BFGS: 53 15:39:29 1.444194 0.503498 BFGS: 54 15:39:29 1.384484 0.490351 BFGS: 55 15:39:29 1.326544 0.477446 BFGS: 56 15:39:29 1.270332 0.464779 BFGS: 57 15:39:29 1.215808 0.452342 BFGS: 58 15:39:29 1.162932 0.440130 BFGS: 59 15:39:30 1.111667 0.428138 BFGS: 60 15:39:30 1.061976 0.416358 BFGS: 61 15:39:30 1.013823 0.404787 BFGS: 62 15:39:30 0.967172 0.393418 BFGS: 63 15:39:30 0.921991 0.382248 BFGS: 64 15:39:30 0.878247 0.371272 BFGS: 65 15:39:30 0.835907 0.360484 BFGS: 66 15:39:30 0.794941 0.349881 BFGS: 67 15:39:30 0.755319 0.339459 BFGS: 68 15:39:30 0.717011 0.329212 BFGS: 69 15:39:30 0.679989 0.319139 BFGS: 70 15:39:30 0.644226 0.309233 BFGS: 71 15:39:30 0.609695 0.299493 BFGS: 72 15:39:30 0.576368 0.289914 BFGS: 73 15:39:30 0.544222 0.280494 BFGS: 74 15:39:30 0.513232 0.271228 BFGS: 75 15:39:30 0.483372 0.262113 BFGS: 76 15:39:30 0.454621 0.253147 BFGS: 77 15:39:30 0.426954 0.244327 BFGS: 78 15:39:30 0.400351 0.235649 BFGS: 79 15:39:30 0.374788 0.227110 BFGS: 80 15:39:30 0.350246 0.218709 BFGS: 81 15:39:30 0.326704 0.210442 BFGS: 82 15:39:30 0.304141 0.202306 BFGS: 83 15:39:30 0.282538 0.194300 BFGS: 84 15:39:30 0.261877 0.186420 BFGS: 85 15:39:30 0.242138 0.178664 BFGS: 86 15:39:30 0.223304 0.171030 BFGS: 87 15:39:30 0.205357 0.163515 BFGS: 88 15:39:30 0.188280 0.156118 BFGS: 89 15:39:30 0.172056 0.148835 BFGS: 90 15:39:30 0.156669 0.141665 BFGS: 91 15:39:30 0.142102 0.134605 BFGS: 92 15:39:30 0.128341 0.127654 BFGS: 93 15:39:30 0.115370 0.120809 BFGS: 94 15:39:30 0.103175 0.114068 BFGS: 95 15:39:30 0.091740 0.107429 BFGS: 96 15:39:30 0.081052 0.100889 BFGS: 97 15:39:30 0.071097 0.094448 BFGS: 98 15:39:30 0.061861 0.088102 BFGS: 99 15:39:30 0.053331 0.081849 BFGS: 100 15:39:30 0.045494 0.075687 BFGS: 101 15:39:30 0.038337 0.069615 BFGS: 102 15:39:30 0.031849 0.063628 BFGS: 103 15:39:30 0.026017 0.057725 BFGS: 104 15:39:30 0.020828 0.051902 BFGS: 105 15:39:30 0.016272 0.046158 BFGS: 106 15:39:30 0.012336 0.041908 BFGS: 107 15:39:30 0.009009 0.040421 BFGS: 108 15:39:30 0.006279 0.038774 BFGS: 109 15:39:30 0.004134 0.036935 BFGS: 110 15:39:30 0.002561 0.034850 BFGS: 111 15:39:30 0.001499 0.028970 BFGS: 112 15:39:30 0.000731 0.020175 BFGS: 113 15:39:30 0.000237 0.011466 BFGS: 114 15:39:30 0.000015 0.002843 BFGS: 115 15:39:30 0.000000 0.000028 BFGS: 116 15:39:30 0.000000 0.000000 BFGS: 117 15:39:30 0.000000 0.000000 Minimization converged after 117 steps. Maximum force component: 7.293155978138888e-13 eV/Angstrom Maximum stress component: 7.600035356902447e-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([[8.881173569921302, 1.0074345686765964e-16, -9.306304728062896e-36], [-4.440586784960651, 7.691321926970778, -4.7941490677387397e-35], [-9.943015249281335e-35, -5.053560642627895e-34, 15.453298522593734]]) forces = [[-2.92737047e-45 -2.08289269e-45 -7.29315598e-13] [-2.06950323e-45 2.38501870e-47 -7.29315598e-13] [ 2.06950323e-45 -2.38501870e-47 7.29315598e-13] [ 2.92737047e-45 2.08289269e-45 7.29315598e-13]] stress = [-1.96629998e-46 -1.96629998e-46 -7.60003536e-15 -1.09965168e-46 -1.35782590e-47 7.08961598e-62] 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