element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 15:42:30 -80.259513 0.4010 BFGS: 1 15:42:30 -80.274283 0.3611 BFGS: 2 15:42:30 -80.307556 0.3510 BFGS: 3 15:42:31 -80.316314 0.3112 BFGS: 4 15:42:31 -80.327758 0.2260 BFGS: 5 15:42:31 -80.337427 0.1373 BFGS: 6 15:42:31 -80.342072 0.0873 BFGS: 7 15:42:31 -80.343794 0.0750 BFGS: 8 15:42:32 -80.345631 0.0888 BFGS: 9 15:42:32 -80.349888 0.1350 BFGS: 10 15:42:32 -80.357228 0.1830 BFGS: 11 15:42:32 -80.365860 0.1746 BFGS: 12 15:42:32 -80.371386 0.1006 BFGS: 13 15:42:32 -80.373301 0.0466 BFGS: 14 15:42:32 -80.373727 0.0386 BFGS: 15 15:42:32 -80.374002 0.0335 BFGS: 16 15:42:32 -80.374358 0.0203 BFGS: 17 15:42:32 -80.374474 0.0171 BFGS: 18 15:42:32 -80.374498 0.0193 BFGS: 19 15:42:33 -80.374509 0.0200 BFGS: 20 15:42:33 -80.374538 0.0208 BFGS: 21 15:42:33 -80.374600 0.0210 BFGS: 22 15:42:33 -80.374736 0.0192 BFGS: 23 15:42:33 -80.374939 0.0200 BFGS: 24 15:42:34 -80.375104 0.0133 BFGS: 25 15:42:34 -80.375160 0.0044 BFGS: 26 15:42:34 -80.375167 0.0005 BFGS: 27 15:42:34 -80.375168 0.0001 BFGS: 28 15:42:34 -80.375168 0.0000 BFGS: 29 15:42:34 -80.375168 0.0000 BFGS: 30 15:42:34 -80.375168 0.0000 BFGS: 31 15:42:34 -80.375168 0.0000 BFGS: 32 15:42:35 -80.375168 0.0000 Minimization converged after 32 steps. Maximum force component: 8.346841369119567e-10 eV/Angstrom Maximum stress component: 9.80512593358815e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.39701827e-01 1.01479915e-01 1.77919869e-01] [7.60298173e-01 8.98520085e-01 6.77919869e-01] [3.98520085e-01 7.39701827e-01 4.27919869e-01] [6.01479915e-01 2.60298173e-01 9.27919869e-01] [2.60298173e-01 6.01479915e-01 7.20801306e-02] [7.39701827e-01 3.98520085e-01 5.72080131e-01] [1.01479915e-01 2.39701827e-01 8.22080131e-01] [8.98520085e-01 7.60298173e-01 3.22080131e-01] [3.00739957e-01 3.00739957e-01 1.45297919e-32] [6.99260043e-01 6.99260043e-01 5.00000000e-01] [1.99260043e-01 8.00739957e-01 2.50000000e-01] [8.00739957e-01 1.99260043e-01 7.50000000e-01]] cellpar = Cell([[5.13575340440424, -6.636603953816696e-36, 1.0857246362035361e-39], [3.1486060522971484e-37, 5.135753404404239, -1.8760079795507917e-19], [-6.181435954456144e-38, -2.672983477864636e-19, 6.963867444058246]]) forces = [[ 3.04908781e-10 -6.89290326e-10 -8.34684137e-10] [-3.04908781e-10 6.89290326e-10 -8.34684137e-10] [ 6.89290326e-10 3.04908781e-10 -8.34684137e-10] [-6.89290326e-10 -3.04908781e-10 -8.34684137e-10] [-3.04908781e-10 -6.89290326e-10 8.34684137e-10] [ 3.04908781e-10 6.89290326e-10 8.34684137e-10] [-6.89290326e-10 3.04908781e-10 8.34684137e-10] [ 6.89290326e-10 -3.04908781e-10 8.34684137e-10] [ 3.90100083e-10 3.90100083e-10 -1.42497276e-29] [-3.90100083e-10 -3.90100083e-10 1.35630372e-29] [-3.90100083e-10 3.90100083e-10 -1.49364179e-29] [ 3.90100083e-10 -3.90100083e-10 1.35630372e-29]] stress = [ 9.80512593e-11 9.80512593e-11 7.19965303e-11 1.87435037e-28 -3.04667956e-49 6.80282383e-64] energy per atom = -6.697930649329677 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 15:42:49 -80.124713 0.6530 BFGS: 1 15:42:49 -80.175747 0.5383 BFGS: 2 15:42:50 -80.273904 0.1729 BFGS: 3 15:42:50 -80.278499 0.2107 BFGS: 4 15:42:50 -80.296680 0.1631 BFGS: 5 15:42:50 -80.312535 0.1757 BFGS: 6 15:42:50 -80.320734 0.1683 BFGS: 7 15:42:50 -80.323613 0.2146 BFGS: 8 15:42:50 -80.326965 0.2528 BFGS: 9 15:42:50 -80.333612 0.2847 BFGS: 10 15:42:50 -80.344387 0.2855 BFGS: 11 15:42:50 -80.354163 0.2453 BFGS: 12 15:42:50 -80.362439 0.1758 BFGS: 13 15:42:51 -80.367451 0.0811 BFGS: 14 15:42:51 -80.368428 0.0571 BFGS: 15 15:42:51 -80.369235 0.0551 BFGS: 16 15:42:51 -80.370067 0.0510 BFGS: 17 15:42:51 -80.370637 0.0339 BFGS: 18 15:42:51 -80.370913 0.0316 BFGS: 19 15:42:51 -80.371055 0.0380 BFGS: 20 15:42:51 -80.371204 0.0418 BFGS: 21 15:42:52 -80.371470 0.0437 BFGS: 22 15:42:52 -80.372242 0.0442 BFGS: 23 15:42:52 -80.373443 0.0514 BFGS: 24 15:42:52 -80.374620 0.0374 BFGS: 25 15:42:52 -80.375081 0.0142 BFGS: 26 15:42:52 -80.375163 0.0022 BFGS: 27 15:42:52 -80.375168 0.0003 BFGS: 28 15:42:52 -80.375168 0.0000 BFGS: 29 15:42:52 -80.375168 0.0000 BFGS: 30 15:42:52 -80.375168 0.0000 BFGS: 31 15:42:52 -80.375168 0.0000 BFGS: 32 15:42:52 -80.375168 0.0000 BFGS: 33 15:42:53 -80.375168 0.0000 Minimization converged after 33 steps. Maximum force component: 4.559029963876331e-09 eV/Angstrom Maximum stress component: 3.0223140655790287e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23970183 0.10147992 0.17791987] [0.76029817 0.89852008 0.67791987] [0.39852008 0.73970183 0.42791987] [0.60147992 0.26029817 0.92791987] [0.26029817 0.60147992 0.07208013] [0.73970183 0.39852008 0.57208013] [0.10147992 0.23970183 0.82208013] [0.89852008 0.76029817 0.32208013] [0.30073996 0.30073996 0. ] [0.69926004 0.69926004 0.5 ] [0.19926004 0.80073996 0.25 ] [0.80073996 0.19926004 0.75 ]] cellpar = Cell([[5.1357534038710995, -2.0786735135579643e-36, 7.624290499026388e-38], [4.697622524943514e-38, 5.135753403871099, -2.2524315054978637e-18], [-4.63136846607441e-36, -3.1019510743779247e-18, 6.963867442063127]]) forces = [[-1.96376775e-09 -2.63217708e-10 4.55902996e-09] [ 1.96376775e-09 2.63217708e-10 4.55902996e-09] [ 2.63217708e-10 -1.96376775e-09 4.55902996e-09] [-2.63217708e-10 1.96376775e-09 4.55902996e-09] [ 1.96376775e-09 -2.63217708e-10 -4.55902996e-09] [-1.96376775e-09 2.63217708e-10 -4.55902996e-09] [-2.63217708e-10 -1.96376775e-09 -4.55902996e-09] [ 2.63217708e-10 1.96376775e-09 -4.55902996e-09] [-7.05406930e-10 -7.05406930e-10 3.10749760e-28] [ 7.05406930e-10 7.05406930e-10 -3.10063070e-28] [ 7.05406930e-10 -7.05406930e-10 3.06629618e-28] [-7.05406930e-10 7.05406930e-10 -3.08689689e-28]] stress = [-1.42550463e-10 -1.42550463e-10 -3.02231407e-10 2.72319199e-28 6.89280190e-34 -2.72398773e-50] energy per atom = -6.697930649329712 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0