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 15:30:44 108.223082 31.625690 BFGS: 1 15:30:44 103.617083 29.799523 BFGS: 2 15:30:44 99.261456 28.369138 BFGS: 3 15:30:44 95.101724 27.101814 BFGS: 4 15:30:44 91.128606 25.880600 BFGS: 5 15:30:44 87.335343 24.703401 BFGS: 6 15:30:44 83.715483 23.568238 BFGS: 7 15:30:44 80.262863 22.473244 BFGS: 8 15:30:44 76.971331 21.431419 BFGS: 9 15:30:44 73.828889 20.473385 BFGS: 10 15:30:44 70.827675 19.548152 BFGS: 11 15:30:44 67.962873 18.654329 BFGS: 12 15:30:44 65.229872 17.790595 BFGS: 13 15:30:44 62.624252 16.955695 BFGS: 14 15:30:44 60.141780 16.148441 BFGS: 15 15:30:44 57.778394 15.367702 BFGS: 16 15:30:44 55.530198 14.612402 BFGS: 17 15:30:44 53.384795 14.015645 BFGS: 18 15:30:44 51.324358 13.459779 BFGS: 19 15:30:44 49.345997 12.921193 BFGS: 20 15:30:44 47.447169 12.399223 BFGS: 21 15:30:44 45.625431 11.893235 BFGS: 22 15:30:44 43.878430 11.402624 BFGS: 23 15:30:44 42.203903 10.926814 BFGS: 24 15:30:44 40.599673 10.465253 BFGS: 25 15:30:44 39.063641 10.017415 BFGS: 26 15:30:44 37.593787 9.582797 BFGS: 27 15:30:44 36.188165 9.160918 BFGS: 28 15:30:44 34.843673 8.783378 BFGS: 29 15:30:44 33.551498 8.447228 BFGS: 30 15:30:44 32.309029 8.120580 BFGS: 31 15:30:44 31.114865 7.803105 BFGS: 32 15:30:44 29.967655 7.494484 BFGS: 33 15:30:44 28.866093 7.194412 BFGS: 34 15:30:44 27.808918 6.902597 BFGS: 35 15:30:44 26.794915 6.618760 BFGS: 36 15:30:44 25.822905 6.342633 BFGS: 37 15:30:44 24.891752 6.073957 BFGS: 38 15:30:44 24.000357 5.812485 BFGS: 39 15:30:44 23.147658 5.557979 BFGS: 40 15:30:44 22.332627 5.310211 BFGS: 41 15:30:44 21.554269 5.068963 BFGS: 42 15:30:44 20.811622 4.834023 BFGS: 43 15:30:44 20.103756 4.605189 BFGS: 44 15:30:44 19.429770 4.382266 BFGS: 45 15:30:44 18.783305 4.247933 BFGS: 46 15:30:44 18.155136 4.128148 BFGS: 47 15:30:44 17.544716 4.011257 BFGS: 48 15:30:44 16.951618 3.897172 BFGS: 49 15:30:44 16.375428 3.785810 BFGS: 50 15:30:44 15.815743 3.677091 BFGS: 51 15:30:44 15.272172 3.570937 BFGS: 52 15:30:44 14.744337 3.467273 BFGS: 53 15:30:44 14.231870 3.366026 BFGS: 54 15:30:44 13.734412 3.267127 BFGS: 55 15:30:44 13.251617 3.170508 BFGS: 56 15:30:45 12.783149 3.076104 BFGS: 57 15:30:45 12.328678 2.983852 BFGS: 58 15:30:45 11.887888 2.893692 BFGS: 59 15:30:45 11.460469 2.805565 BFGS: 60 15:30:45 11.046120 2.719413 BFGS: 61 15:30:45 10.644549 2.635183 BFGS: 62 15:30:45 10.255472 2.552821 BFGS: 63 15:30:45 9.878612 2.472276 BFGS: 64 15:30:45 9.513701 2.393499 BFGS: 65 15:30:45 9.160476 2.316441 BFGS: 66 15:30:45 8.818685 2.241056 BFGS: 67 15:30:45 8.488078 2.167300 BFGS: 68 15:30:45 8.168415 2.095129 BFGS: 69 15:30:45 7.859462 2.024501 BFGS: 70 15:30:45 7.560990 1.955375 BFGS: 71 15:30:45 7.272776 1.887712 BFGS: 72 15:30:45 6.994605 1.821474 BFGS: 73 15:30:45 6.725120 1.772091 BFGS: 74 15:30:45 6.462927 1.723975 BFGS: 75 15:30:45 6.207878 1.676835 BFGS: 76 15:30:45 5.959829 1.630649 BFGS: 77 15:30:45 5.718637 1.585391 BFGS: 78 15:30:45 5.484166 1.541039 BFGS: 79 15:30:45 5.256281 1.497570 BFGS: 80 15:30:45 5.034852 1.454963 BFGS: 81 15:30:45 4.819750 1.413197 BFGS: 82 15:30:45 4.610852 1.372250 BFGS: 83 15:30:45 4.408035 1.332103 BFGS: 84 15:30:45 4.211182 1.292737 BFGS: 85 15:30:45 4.020176 1.254133 BFGS: 86 15:30:45 3.834905 1.216273 BFGS: 87 15:30:45 3.655258 1.179138 BFGS: 88 15:30:45 3.481128 1.142713 BFGS: 89 15:30:45 3.312409 1.106980 BFGS: 90 15:30:45 3.149000 1.071922 BFGS: 91 15:30:45 2.990800 1.037525 BFGS: 92 15:30:45 2.837710 1.003773 BFGS: 93 15:30:45 2.689636 0.970651 BFGS: 94 15:30:45 2.546484 0.938144 BFGS: 95 15:30:45 2.408163 0.906239 BFGS: 96 15:30:45 2.274583 0.874922 BFGS: 97 15:30:45 2.145658 0.844179 BFGS: 98 15:30:45 2.021301 0.813997 BFGS: 99 15:30:45 1.901431 0.784365 BFGS: 100 15:30:45 1.785965 0.755269 BFGS: 101 15:30:45 1.674824 0.726697 BFGS: 102 15:30:45 1.567930 0.698639 BFGS: 103 15:30:45 1.465207 0.671083 BFGS: 104 15:30:45 1.366581 0.644017 BFGS: 105 15:30:45 1.271978 0.617432 BFGS: 106 15:30:45 1.181328 0.591316 BFGS: 107 15:30:45 1.094560 0.565660 BFGS: 108 15:30:45 1.011607 0.540454 BFGS: 109 15:30:45 0.932402 0.515687 BFGS: 110 15:30:45 0.856879 0.491351 BFGS: 111 15:30:45 0.784976 0.467437 BFGS: 112 15:30:45 0.716628 0.443935 BFGS: 113 15:30:45 0.651775 0.420836 BFGS: 114 15:30:45 0.590357 0.398134 BFGS: 115 15:30:45 0.532316 0.375818 BFGS: 116 15:30:46 0.477593 0.353882 BFGS: 117 15:30:46 0.426132 0.332316 BFGS: 118 15:30:46 0.377880 0.311115 BFGS: 119 15:30:46 0.332780 0.290269 BFGS: 120 15:30:46 0.290781 0.269773 BFGS: 121 15:30:46 0.251831 0.249618 BFGS: 122 15:30:46 0.215879 0.229798 BFGS: 123 15:30:46 0.182876 0.210306 BFGS: 124 15:30:46 0.152772 0.191135 BFGS: 125 15:30:46 0.125519 0.172280 BFGS: 126 15:30:46 0.101072 0.153733 BFGS: 127 15:30:46 0.079384 0.135489 BFGS: 128 15:30:46 0.060411 0.117542 BFGS: 129 15:30:46 0.044107 0.099885 BFGS: 130 15:30:46 0.030431 0.082514 BFGS: 131 15:30:46 0.019339 0.065422 BFGS: 132 15:30:46 0.010790 0.048604 BFGS: 133 15:30:46 0.004744 0.032055 BFGS: 134 15:30:46 0.001161 0.015770 BFGS: 135 15:30:46 0.000000 0.000246 BFGS: 136 15:30:46 0.000000 0.000002 BFGS: 137 15:30:46 0.000000 0.000000 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