element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 17:17:05 108.223082 31.6257 BFGS: 1 17:17:05 103.617083 29.7995 BFGS: 2 17:17:05 99.261456 28.3691 BFGS: 3 17:17:05 95.101724 27.1018 BFGS: 4 17:17:05 91.128606 25.8806 BFGS: 5 17:17:05 87.335343 24.7034 BFGS: 6 17:17:05 83.715483 23.5682 BFGS: 7 17:17:05 80.262863 22.4732 BFGS: 8 17:17:05 76.971331 21.4314 BFGS: 9 17:17:06 73.828889 20.4734 BFGS: 10 17:17:06 70.827675 19.5482 BFGS: 11 17:17:06 67.962873 18.6543 BFGS: 12 17:17:06 65.229872 17.7906 BFGS: 13 17:17:06 62.624252 16.9557 BFGS: 14 17:17:06 60.141780 16.1484 BFGS: 15 17:17:06 57.778394 15.3677 BFGS: 16 17:17:06 55.530198 14.6124 BFGS: 17 17:17:06 53.384795 14.0156 BFGS: 18 17:17:06 51.324358 13.4598 BFGS: 19 17:17:06 49.345997 12.9212 BFGS: 20 17:17:06 47.447169 12.3992 BFGS: 21 17:17:06 45.625431 11.8932 BFGS: 22 17:17:06 43.878430 11.4026 BFGS: 23 17:17:06 42.203903 10.9268 BFGS: 24 17:17:06 40.599673 10.4653 BFGS: 25 17:17:06 39.063641 10.0174 BFGS: 26 17:17:06 37.593787 9.5828 BFGS: 27 17:17:06 36.188165 9.1609 BFGS: 28 17:17:06 34.843673 8.7834 BFGS: 29 17:17:06 33.551498 8.4472 BFGS: 30 17:17:06 32.309029 8.1206 BFGS: 31 17:17:06 31.114865 7.8031 BFGS: 32 17:17:06 29.967655 7.4945 BFGS: 33 17:17:06 28.866093 7.1944 BFGS: 34 17:17:06 27.808918 6.9026 BFGS: 35 17:17:06 26.794915 6.6188 BFGS: 36 17:17:06 25.822905 6.3426 BFGS: 37 17:17:06 24.891752 6.0740 BFGS: 38 17:17:06 24.000357 5.8125 BFGS: 39 17:17:06 23.147658 5.5580 BFGS: 40 17:17:06 22.332627 5.3102 BFGS: 41 17:17:06 21.554269 5.0690 BFGS: 42 17:17:06 20.811622 4.8340 BFGS: 43 17:17:06 20.103756 4.6052 BFGS: 44 17:17:06 19.429770 4.3823 BFGS: 45 17:17:06 18.783305 4.2479 BFGS: 46 17:17:06 18.155136 4.1281 BFGS: 47 17:17:06 17.544716 4.0113 BFGS: 48 17:17:06 16.951618 3.8972 BFGS: 49 17:17:06 16.375428 3.7858 BFGS: 50 17:17:06 15.815743 3.6771 BFGS: 51 17:17:06 15.272172 3.5709 BFGS: 52 17:17:06 14.744337 3.4673 BFGS: 53 17:17:06 14.231870 3.3660 BFGS: 54 17:17:06 13.734412 3.2671 BFGS: 55 17:17:06 13.251617 3.1705 BFGS: 56 17:17:06 12.783149 3.0761 BFGS: 57 17:17:06 12.328678 2.9839 BFGS: 58 17:17:06 11.887888 2.8937 BFGS: 59 17:17:06 11.460469 2.8056 BFGS: 60 17:17:06 11.046120 2.7194 BFGS: 61 17:17:06 10.644549 2.6352 BFGS: 62 17:17:06 10.255472 2.5528 BFGS: 63 17:17:06 9.878612 2.4723 BFGS: 64 17:17:06 9.513701 2.3935 BFGS: 65 17:17:06 9.160476 2.3164 BFGS: 66 17:17:06 8.818685 2.2411 BFGS: 67 17:17:06 8.488078 2.1673 BFGS: 68 17:17:06 8.168415 2.0951 BFGS: 69 17:17:07 7.859462 2.0245 BFGS: 70 17:17:07 7.560990 1.9554 BFGS: 71 17:17:07 7.272776 1.8877 BFGS: 72 17:17:07 6.994605 1.8215 BFGS: 73 17:17:07 6.725120 1.7721 BFGS: 74 17:17:07 6.462927 1.7240 BFGS: 75 17:17:07 6.207878 1.6768 BFGS: 76 17:17:07 5.959829 1.6306 BFGS: 77 17:17:07 5.718637 1.5854 BFGS: 78 17:17:07 5.484166 1.5410 BFGS: 79 17:17:07 5.256281 1.4976 BFGS: 80 17:17:07 5.034852 1.4550 BFGS: 81 17:17:07 4.819750 1.4132 BFGS: 82 17:17:07 4.610852 1.3722 BFGS: 83 17:17:07 4.408035 1.3321 BFGS: 84 17:17:07 4.211182 1.2927 BFGS: 85 17:17:07 4.020176 1.2541 BFGS: 86 17:17:07 3.834905 1.2163 BFGS: 87 17:17:07 3.655258 1.1791 BFGS: 88 17:17:07 3.481128 1.1427 BFGS: 89 17:17:07 3.312409 1.1070 BFGS: 90 17:17:07 3.149000 1.0719 BFGS: 91 17:17:07 2.990800 1.0375 BFGS: 92 17:17:07 2.837710 1.0038 BFGS: 93 17:17:07 2.689636 0.9707 BFGS: 94 17:17:07 2.546484 0.9381 BFGS: 95 17:17:07 2.408163 0.9062 BFGS: 96 17:17:07 2.274583 0.8749 BFGS: 97 17:17:07 2.145658 0.8442 BFGS: 98 17:17:07 2.021301 0.8140 BFGS: 99 17:17:07 1.901431 0.7844 BFGS: 100 17:17:07 1.785965 0.7553 BFGS: 101 17:17:07 1.674824 0.7267 BFGS: 102 17:17:07 1.567930 0.6986 BFGS: 103 17:17:07 1.465207 0.6711 BFGS: 104 17:17:07 1.366581 0.6440 BFGS: 105 17:17:07 1.271978 0.6174 BFGS: 106 17:17:07 1.181328 0.5913 BFGS: 107 17:17:07 1.094560 0.5657 BFGS: 108 17:17:07 1.011607 0.5405 BFGS: 109 17:17:07 0.932402 0.5157 BFGS: 110 17:17:07 0.856879 0.4914 BFGS: 111 17:17:07 0.784976 0.4674 BFGS: 112 17:17:07 0.716628 0.4439 BFGS: 113 17:17:07 0.651775 0.4208 BFGS: 114 17:17:07 0.590357 0.3981 BFGS: 115 17:17:07 0.532316 0.3758 BFGS: 116 17:17:07 0.477593 0.3539 BFGS: 117 17:17:07 0.426132 0.3323 BFGS: 118 17:17:07 0.377880 0.3111 BFGS: 119 17:17:07 0.332780 0.2903 BFGS: 120 17:17:07 0.290781 0.2698 BFGS: 121 17:17:07 0.251831 0.2496 BFGS: 122 17:17:07 0.215879 0.2298 BFGS: 123 17:17:07 0.182876 0.2103 BFGS: 124 17:17:07 0.152772 0.1911 BFGS: 125 17:17:07 0.125519 0.1723 BFGS: 126 17:17:07 0.101072 0.1537 BFGS: 127 17:17:08 0.079384 0.1355 BFGS: 128 17:17:08 0.060411 0.1175 BFGS: 129 17:17:08 0.044107 0.0999 BFGS: 130 17:17:08 0.030431 0.0825 BFGS: 131 17:17:08 0.019339 0.0654 BFGS: 132 17:17:08 0.010790 0.0486 BFGS: 133 17:17:08 0.004744 0.0321 BFGS: 134 17:17:08 0.001161 0.0158 BFGS: 135 17:17:08 0.000000 0.0002 BFGS: 136 17:17:08 0.000000 0.0000 BFGS: 137 17:17:08 0.000000 0.0000 Minimization converged after 137 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.283323704214443e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.77872735e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.77872735e-33]] cellpar = Cell([[10.394469682716963, -6.790220137637157e-32, -7.043851357796305e-33], [-8.081134527038604e-32, 10.394469682716963, -5.745769351122304e-17], [7.673582959833096e-33, -5.7457693511223e-17, 10.394469682716963]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.28332370e-12 -2.28332370e-12 -2.28332370e-12 -2.48086022e-30 8.34952971e-62 2.89216289e-60] 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