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 17:14:08 20.554679 6.8067 BFGS: 1 17:14:08 19.583656 6.3814 BFGS: 2 17:14:08 18.661908 6.0068 BFGS: 3 17:14:08 17.793199 5.7153 BFGS: 4 17:14:08 16.978539 5.4367 BFGS: 5 17:14:08 16.209458 5.1935 BFGS: 6 17:14:08 15.473096 4.9668 BFGS: 7 17:14:08 14.766226 4.7478 BFGS: 8 17:14:08 14.087972 4.5361 BFGS: 9 17:14:08 13.437491 4.3315 BFGS: 10 17:14:08 12.813967 4.1336 BFGS: 11 17:14:08 12.216615 3.9422 BFGS: 12 17:14:08 11.644204 3.7728 BFGS: 13 17:14:08 11.094896 3.6198 BFGS: 14 17:14:08 10.568293 3.4719 BFGS: 15 17:14:08 10.063633 3.3288 BFGS: 16 17:14:08 9.580184 3.1904 BFGS: 17 17:14:08 9.117249 3.0565 BFGS: 18 17:14:08 8.674157 2.9268 BFGS: 19 17:14:08 8.250268 2.8013 BFGS: 20 17:14:08 7.844965 2.6797 BFGS: 21 17:14:08 7.457658 2.5618 BFGS: 22 17:14:08 7.087780 2.4477 BFGS: 23 17:14:08 6.734788 2.3370 BFGS: 24 17:14:08 6.398158 2.2296 BFGS: 25 17:14:08 6.077389 2.1255 BFGS: 26 17:14:08 5.771997 2.0245 BFGS: 27 17:14:08 5.481518 1.9265 BFGS: 28 17:14:08 5.205506 1.8313 BFGS: 29 17:14:08 4.943026 1.7438 BFGS: 30 17:14:08 4.692100 1.6604 BFGS: 31 17:14:08 4.452252 1.5821 BFGS: 32 17:14:08 4.223199 1.5180 BFGS: 33 17:14:08 4.004665 1.4555 BFGS: 34 17:14:08 3.796383 1.3946 BFGS: 35 17:14:08 3.598097 1.3352 BFGS: 36 17:14:08 3.409558 1.2773 BFGS: 37 17:14:08 3.230525 1.2208 BFGS: 38 17:14:08 3.060764 1.1656 BFGS: 39 17:14:08 2.900260 1.1119 BFGS: 40 17:14:08 2.749300 1.0597 BFGS: 41 17:14:08 2.607389 1.0116 BFGS: 42 17:14:08 2.471873 0.9701 BFGS: 43 17:14:08 2.341566 0.9296 BFGS: 44 17:14:08 2.216344 0.8901 BFGS: 45 17:14:08 2.096082 0.8517 BFGS: 46 17:14:08 1.980664 0.8142 BFGS: 47 17:14:08 1.869974 0.7776 BFGS: 48 17:14:08 1.763901 0.7419 BFGS: 49 17:14:08 1.662338 0.7071 BFGS: 50 17:14:08 1.565179 0.6732 BFGS: 51 17:14:08 1.472324 0.6400 BFGS: 52 17:14:08 1.383673 0.6077 BFGS: 53 17:14:08 1.299132 0.5761 BFGS: 54 17:14:08 1.218607 0.5453 BFGS: 55 17:14:08 1.142008 0.5152 BFGS: 56 17:14:08 1.069305 0.4858 BFGS: 57 17:14:08 1.000434 0.4572 BFGS: 58 17:14:08 0.935302 0.4292 BFGS: 59 17:14:08 0.873819 0.4019 BFGS: 60 17:14:08 0.815895 0.3753 BFGS: 61 17:14:08 0.761445 0.3542 BFGS: 62 17:14:08 0.710318 0.3358 BFGS: 63 17:14:08 0.661624 0.3222 BFGS: 64 17:14:08 0.615059 0.3090 BFGS: 65 17:14:08 0.570575 0.2960 BFGS: 66 17:14:08 0.528126 0.2833 BFGS: 67 17:14:08 0.487665 0.2709 BFGS: 68 17:14:08 0.449147 0.2587 BFGS: 69 17:14:08 0.412530 0.2468 BFGS: 70 17:14:08 0.377771 0.2352 BFGS: 71 17:14:08 0.344830 0.2238 BFGS: 72 17:14:08 0.313666 0.2127 BFGS: 73 17:14:08 0.284241 0.2018 BFGS: 74 17:14:08 0.256516 0.1911 BFGS: 75 17:14:08 0.230456 0.1806 BFGS: 76 17:14:08 0.206023 0.1704 BFGS: 77 17:14:08 0.183183 0.1604 BFGS: 78 17:14:08 0.161902 0.1505 BFGS: 79 17:14:08 0.142147 0.1409 BFGS: 80 17:14:08 0.123884 0.1315 BFGS: 81 17:14:08 0.107083 0.1223 BFGS: 82 17:14:08 0.091711 0.1132 BFGS: 83 17:14:08 0.077740 0.1043 BFGS: 84 17:14:08 0.065139 0.0956 BFGS: 85 17:14:08 0.053878 0.0871 BFGS: 86 17:14:08 0.043930 0.0788 BFGS: 87 17:14:08 0.035267 0.0706 BFGS: 88 17:14:08 0.027859 0.0626 BFGS: 89 17:14:08 0.021569 0.0547 BFGS: 90 17:14:08 0.016123 0.0470 BFGS: 91 17:14:08 0.011496 0.0394 BFGS: 92 17:14:08 0.007672 0.0320 BFGS: 93 17:14:08 0.004636 0.0247 BFGS: 94 17:14:08 0.002372 0.0176 BFGS: 95 17:14:08 0.000867 0.0106 BFGS: 96 17:14:08 0.000106 0.0037 BFGS: 97 17:14:08 0.000000 0.0001 BFGS: 98 17:14:08 0.000000 0.0000 BFGS: 99 17:14:08 0.000000 0.0000 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