element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 09:47:32 20.554679 6.806678 BFGS: 1 09:47:32 19.583656 6.381396 BFGS: 2 09:47:32 18.661908 6.006828 BFGS: 3 09:47:32 17.793199 5.715335 BFGS: 4 09:47:32 16.978539 5.436689 BFGS: 5 09:47:32 16.209458 5.193510 BFGS: 6 09:47:32 15.473096 4.966810 BFGS: 7 09:47:32 14.766226 4.747777 BFGS: 8 09:47:32 14.087972 4.536092 BFGS: 9 09:47:32 13.437491 4.331453 BFGS: 10 09:47:32 12.813967 4.133573 BFGS: 11 09:47:32 12.216615 3.942178 BFGS: 12 09:47:32 11.644204 3.772847 BFGS: 13 09:47:32 11.094896 3.619826 BFGS: 14 09:47:32 10.568293 3.471889 BFGS: 15 09:47:32 10.063633 3.328818 BFGS: 16 09:47:32 9.580184 3.190410 BFGS: 17 09:47:32 9.117249 3.056470 BFGS: 18 09:47:32 8.674157 2.926814 BFGS: 19 09:47:32 8.250268 2.801266 BFGS: 20 09:47:32 7.844965 2.679660 BFGS: 21 09:47:32 7.457658 2.561839 BFGS: 22 09:47:32 7.087780 2.447652 BFGS: 23 09:47:32 6.734788 2.336957 BFGS: 24 09:47:32 6.398158 2.229618 BFGS: 25 09:47:32 6.077389 2.125505 BFGS: 26 09:47:32 5.771997 2.024495 BFGS: 27 09:47:32 5.481518 1.926472 BFGS: 28 09:47:32 5.205506 1.831322 BFGS: 29 09:47:32 4.943026 1.743793 BFGS: 30 09:47:32 4.692100 1.660389 BFGS: 31 09:47:32 4.452252 1.582143 BFGS: 32 09:47:32 4.223199 1.518030 BFGS: 33 09:47:32 4.004665 1.455540 BFGS: 34 09:47:32 3.796383 1.394619 BFGS: 35 09:47:33 3.598097 1.335215 BFGS: 36 09:47:33 3.409558 1.277279 BFGS: 37 09:47:33 3.230525 1.220760 BFGS: 38 09:47:33 3.060764 1.165614 BFGS: 39 09:47:33 2.900260 1.111865 BFGS: 40 09:47:33 2.749300 1.059656 BFGS: 41 09:47:33 2.607389 1.011596 BFGS: 42 09:47:33 2.471873 0.970070 BFGS: 43 09:47:33 2.341566 0.929599 BFGS: 44 09:47:33 2.216344 0.890150 BFGS: 45 09:47:33 2.096082 0.851690 BFGS: 46 09:47:33 1.980664 0.814188 BFGS: 47 09:47:33 1.869974 0.777614 BFGS: 48 09:47:33 1.763901 0.741939 BFGS: 49 09:47:33 1.662338 0.707136 BFGS: 50 09:47:33 1.565179 0.673178 BFGS: 51 09:47:33 1.472324 0.640039 BFGS: 52 09:47:33 1.383673 0.607695 BFGS: 53 09:47:33 1.299132 0.576121 BFGS: 54 09:47:33 1.218607 0.545295 BFGS: 55 09:47:33 1.142008 0.515195 BFGS: 56 09:47:33 1.069305 0.485821 BFGS: 57 09:47:33 1.000434 0.457165 BFGS: 58 09:47:33 0.935302 0.429206 BFGS: 59 09:47:33 0.873819 0.401923 BFGS: 60 09:47:33 0.815895 0.375339 BFGS: 61 09:47:33 0.761445 0.354178 BFGS: 62 09:47:33 0.710318 0.335820 BFGS: 63 09:47:33 0.661624 0.322242 BFGS: 64 09:47:33 0.615059 0.308966 BFGS: 65 09:47:33 0.570575 0.295983 BFGS: 66 09:47:33 0.528126 0.283285 BFGS: 67 09:47:33 0.487665 0.270865 BFGS: 68 09:47:33 0.449147 0.258714 BFGS: 69 09:47:33 0.412530 0.246826 BFGS: 70 09:47:33 0.377771 0.235192 BFGS: 71 09:47:33 0.344830 0.223807 BFGS: 72 09:47:33 0.313666 0.212664 BFGS: 73 09:47:33 0.284241 0.201756 BFGS: 74 09:47:33 0.256516 0.191077 BFGS: 75 09:47:33 0.230456 0.180621 BFGS: 76 09:47:33 0.206023 0.170382 BFGS: 77 09:47:33 0.183183 0.160354 BFGS: 78 09:47:33 0.161902 0.150533 BFGS: 79 09:47:33 0.142147 0.140912 BFGS: 80 09:47:33 0.123884 0.131487 BFGS: 81 09:47:33 0.107083 0.122253 BFGS: 82 09:47:33 0.091711 0.113205 BFGS: 83 09:47:33 0.077740 0.104338 BFGS: 84 09:47:33 0.065139 0.095648 BFGS: 85 09:47:33 0.053878 0.087130 BFGS: 86 09:47:33 0.043930 0.078781 BFGS: 87 09:47:33 0.035267 0.070596 BFGS: 88 09:47:33 0.027859 0.062572 BFGS: 89 09:47:33 0.021569 0.054704 BFGS: 90 09:47:33 0.016123 0.046988 BFGS: 91 09:47:33 0.011496 0.039420 BFGS: 92 09:47:33 0.007672 0.031996 BFGS: 93 09:47:33 0.004636 0.024712 BFGS: 94 09:47:33 0.002372 0.017566 BFGS: 95 09:47:33 0.000867 0.010554 BFGS: 96 09:47:33 0.000106 0.003673 BFGS: 97 09:47:33 0.000000 0.000053 BFGS: 98 09:47:33 0.000000 0.000000 BFGS: 99 09:47:33 0.000000 0.000000 Minimization converged after 99 steps. Maximum force component: 4.4413983539877913e-44 eV/Angstrom Maximum stress component: 2.660711309531366e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[7.10535780e-33 7.56123223e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[10.615922363489368, 1.4341377121912927e-37, 1.2070605052386126e-35], [9.498939363603873e-36, 10.615922363489368, 7.842609378423967e-17], [-1.396532833967716e-35, 4.310366216113635e-17, 5.762705048288294]]) forces = [[ 3.91391863e-80 -1.20802191e-61 -1.61505395e-44] [ 1.07632762e-79 -3.32206026e-61 -4.44139835e-44] [-2.54691972e-80 7.86100868e-62 1.05097043e-44] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.66071131e-13 -2.66071131e-13 -3.92017158e-14 -1.67911464e-29 -2.35226578e-47 -2.61662116e-63] energy per atom = 2.220446049250313e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0