element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 15:07:10 -118.430907 0.8394 BFGS: 1 15:07:10 -118.523703 0.7005 BFGS: 2 15:07:10 -118.694560 0.8526 BFGS: 3 15:07:10 -118.808636 0.9636 BFGS: 4 15:07:10 -118.908906 0.4949 BFGS: 5 15:07:10 -118.939611 0.2544 BFGS: 6 15:07:10 -118.952790 0.2183 BFGS: 7 15:07:10 -118.972167 0.3912 BFGS: 8 15:07:10 -118.990398 0.3575 BFGS: 9 15:07:10 -118.998325 0.1495 BFGS: 10 15:07:10 -118.999864 0.0567 BFGS: 11 15:07:10 -119.000033 0.0547 BFGS: 12 15:07:10 -119.000341 0.0513 BFGS: 13 15:07:10 -119.000965 0.0647 BFGS: 14 15:07:10 -119.001946 0.0775 BFGS: 15 15:07:10 -119.002802 0.0539 BFGS: 16 15:07:10 -119.003108 0.0164 BFGS: 17 15:07:10 -119.003152 0.0153 BFGS: 18 15:07:10 -119.003165 0.0161 BFGS: 19 15:07:10 -119.003196 0.0172 BFGS: 20 15:07:10 -119.003268 0.0183 BFGS: 21 15:07:10 -119.003429 0.0253 BFGS: 22 15:07:10 -119.003696 0.0304 BFGS: 23 15:07:10 -119.003969 0.0231 BFGS: 24 15:07:10 -119.004091 0.0083 BFGS: 25 15:07:10 -119.004109 0.0009 BFGS: 26 15:07:10 -119.004110 0.0001 BFGS: 27 15:07:10 -119.004110 0.0000 BFGS: 28 15:07:10 -119.004110 0.0000 BFGS: 29 15:07:11 -119.004110 0.0000 Minimization converged after 29 steps. Maximum force component: 1.2995382202597541e-09 eV/Angstrom Maximum stress component: 1.624085178923248e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.01142950e-01 0.00000000e+00 5.73806211e-32] [1.00000000e+00 3.01142950e-01 6.66666667e-01] [6.98857050e-01 6.98857050e-01 3.33333333e-01] [6.98857050e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 6.98857050e-01 1.66666667e-01] [3.01142950e-01 3.01142950e-01 8.33333333e-01] [6.00173114e-01 2.00346228e-01 7.50000000e-01] [7.99653772e-01 3.99826886e-01 4.16666667e-01] [6.00173114e-01 3.99826886e-01 8.33333333e-02] [3.99826886e-01 7.99653772e-01 2.50000000e-01] [2.00346228e-01 6.00173114e-01 9.16666667e-01] [3.99826886e-01 6.00173114e-01 5.83333333e-01] [2.32251467e-01 4.64502933e-01 7.50000000e-01] [5.35497067e-01 7.67748533e-01 4.16666667e-01] [2.32251467e-01 7.67748533e-01 8.33333333e-02] [7.67748533e-01 5.35497067e-01 2.50000000e-01] [4.64502933e-01 2.32251467e-01 9.16666667e-01] [7.67748533e-01 2.32251467e-01 5.83333333e-01]] cellpar = Cell([[7.411170706273309, -2.499803768951411e-18, -6.590489767701373e-38], [-3.7055853531366547, 6.418262103415744, 1.429868304626769e-37], [-7.275239801281399e-37, 2.4274539094893745e-37, 7.074408302448314]]) forces = [[-6.60159003e-11 2.22673047e-29 5.87055855e-49] [ 3.30079501e-11 -5.71714467e-11 -4.65060345e-31] [ 3.30079501e-11 5.71714467e-11 1.16265086e-31] [ 6.60159003e-11 -2.41396028e-29 8.13855603e-31] [-3.30079501e-11 5.71714467e-11 -9.30120690e-31] [-3.30079501e-11 -5.71714467e-11 -4.65060345e-31] [-2.32253340e-26 6.08870040e-10 4.65060345e-31] [-5.27296922e-10 -3.04435020e-10 -1.16265086e-31] [ 5.27296922e-10 -3.04435020e-10 1.39518103e-30] [ 2.32253340e-26 -6.08870040e-10 -9.30120690e-31] [ 5.27296922e-10 3.04435020e-10 -1.86024138e-30] [-5.27296922e-10 3.04435020e-10 -4.65060345e-31] [-1.75923626e-25 -1.29953822e-09 -9.30120690e-31] [ 1.12543311e-09 6.49769110e-10 -4.65060345e-31] [-1.12543311e-09 6.49769110e-10 1.39518103e-30] [-1.56506464e-26 1.29953822e-09 2.22792217e-47] [-1.12543311e-09 -6.49769110e-10 -1.16265086e-31] [ 1.12543311e-09 -6.49769110e-10 9.30120690e-31]] stress = [-1.62408518e-10 -1.62408518e-10 -6.74287223e-11 1.15824812e-32 -2.15164873e-47 3.86916343e-26] energy per atom = -6.611339417690306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0