element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:17:36 -184.095266 0.3770 BFGS: 1 15:17:36 -184.153776 0.3622 BFGS: 2 15:17:36 -184.245341 0.3535 BFGS: 3 15:17:36 -184.265005 0.3546 BFGS: 4 15:17:36 -184.350611 0.3602 BFGS: 5 15:17:36 -184.393431 0.3587 BFGS: 6 15:17:36 -184.410323 0.3497 BFGS: 7 15:17:36 -184.438007 0.3237 BFGS: 8 15:17:36 -184.467303 0.2893 BFGS: 9 15:17:36 -184.496531 0.2500 BFGS: 10 15:17:36 -184.521383 0.2077 BFGS: 11 15:17:36 -184.538794 0.1671 BFGS: 12 15:17:36 -184.551049 0.1416 BFGS: 13 15:17:36 -184.566885 0.1601 BFGS: 14 15:17:36 -184.575675 0.1435 BFGS: 15 15:17:36 -184.582409 0.0941 BFGS: 16 15:17:37 -184.587025 0.0722 BFGS: 17 15:17:37 -184.589797 0.0405 BFGS: 18 15:17:37 -184.590763 0.0353 BFGS: 19 15:17:37 -184.591013 0.0338 BFGS: 20 15:17:37 -184.591144 0.0357 BFGS: 21 15:17:37 -184.591283 0.0376 BFGS: 22 15:17:37 -184.591419 0.0384 BFGS: 23 15:17:37 -184.591588 0.0377 BFGS: 24 15:17:37 -184.591842 0.0351 BFGS: 25 15:17:37 -184.592292 0.0349 BFGS: 26 15:17:37 -184.593120 0.0539 BFGS: 27 15:17:37 -184.594541 0.0691 BFGS: 28 15:17:38 -184.596085 0.0700 BFGS: 29 15:17:38 -184.597710 0.0604 BFGS: 30 15:17:38 -184.599216 0.0453 BFGS: 31 15:17:38 -184.600265 0.0262 BFGS: 32 15:17:38 -184.600450 0.0092 BFGS: 33 15:17:38 -184.600473 0.0026 BFGS: 34 15:17:38 -184.600477 0.0004 BFGS: 35 15:17:38 -184.600477 0.0001 BFGS: 36 15:17:38 -184.600477 0.0000 BFGS: 37 15:17:39 -184.600477 0.0000 BFGS: 38 15:17:39 -184.600477 0.0000 BFGS: 39 15:17:39 -184.600477 0.0000 BFGS: 40 15:17:39 -184.600477 0.0000 BFGS: 41 15:17:39 -184.600477 0.0000 BFGS: 42 15:17:39 -184.600477 0.0000 Minimization converged after 42 steps. Maximum force component: 2.1632797486659644e-09 eV/Angstrom Maximum stress component: 1.0530293675361084e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.15484169e-01] [6.66666663e-01 3.33333337e-01 6.15484169e-01] [6.66666663e-01 3.33333337e-01 3.84515831e-01] [3.33333330e-01 6.66666670e-01 3.84515831e-01] [7.64611478e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.64611485e-01 0.00000000e+00] [2.35388515e-01 2.35388522e-01 0.00000000e+00] [2.35388515e-01 3.33333361e-09 3.05238233e-36] [9.99999997e-01 2.35388522e-01 0.00000000e+00] [7.64611478e-01 7.64611485e-01 3.03382324e-36] [8.66887352e-01 7.33774715e-01 5.00000000e-01] [2.66225285e-01 1.33112648e-01 5.00000000e-01] [8.66887352e-01 1.33112648e-01 5.00000000e-01] [1.33112641e-01 2.66225292e-01 5.00000000e-01] [7.33774708e-01 8.66887359e-01 5.00000000e-01] [1.33112641e-01 8.66887359e-01 5.00000000e-01] [3.82114219e-01 3.33333361e-09 8.19370822e-01] [9.99999997e-01 3.82114226e-01 8.19370822e-01] [6.17885774e-01 6.17885781e-01 8.19370822e-01] [6.17885774e-01 3.33333361e-09 8.19370822e-01] [9.99999997e-01 6.17885781e-01 8.19370822e-01] [3.82114219e-01 3.82114226e-01 8.19370822e-01] [9.99999997e-01 3.82114226e-01 1.80629178e-01] [3.82114219e-01 3.33333361e-09 1.80629178e-01] [6.17885774e-01 6.17885781e-01 1.80629178e-01] [9.99999997e-01 6.17885781e-01 1.80629178e-01] [6.17885774e-01 3.33333361e-09 1.80629178e-01] [3.82114219e-01 3.82114226e-01 1.80629178e-01] [7.92216021e-01 5.84432052e-01 6.91691928e-01] [4.15567948e-01 2.07783979e-01 6.91691928e-01] [7.92216021e-01 2.07783979e-01 6.91691928e-01] [2.07783973e-01 4.15567955e-01 6.91691928e-01] [5.84432045e-01 7.92216027e-01 6.91691928e-01] [2.07783973e-01 7.92216027e-01 6.91691928e-01] [5.84432045e-01 7.92216027e-01 3.08308072e-01] [2.07783973e-01 4.15567955e-01 3.08308072e-01] [2.07783973e-01 7.92216027e-01 3.08308072e-01] [4.15567948e-01 2.07783979e-01 3.08308072e-01] [7.92216021e-01 5.84432052e-01 3.08308072e-01] [7.92216021e-01 2.07783979e-01 3.08308072e-01]] cellpar = Cell([[10.133862408863052, 1.7617496718646412e-18, -8.362872702699572e-38], [-5.066931204431526, 8.776182284531568, 1.0184446937938111e-37], [7.14453880350456e-37, 8.403992923877332e-37, 10.156021136059447]]) forces = [[-8.32729987e-32 4.32699194e-31 1.85947199e-09] [ 4.16364993e-31 -1.44233065e-31 1.85947199e-09] [ 2.49818996e-31 -4.32699194e-31 -1.85947199e-09] [-2.49818996e-31 1.44233065e-31 -1.85947199e-09] [ 2.16327975e-09 3.76225655e-28 -2.08637709e-32] [-1.08163987e-09 1.87345522e-09 2.17407805e-47] [-1.08163987e-09 -1.87345522e-09 -2.08637709e-32] [-2.16327975e-09 -3.76288757e-28 1.78522585e-47] [ 1.08163987e-09 -1.87345522e-09 2.08637709e-32] [ 1.08163987e-09 1.87345522e-09 2.08637709e-32] [-1.31577093e-26 -4.50923903e-10 -8.34550836e-32] [ 3.90511555e-10 2.25461952e-10 8.34550836e-32] [-3.90511555e-10 2.25461952e-10 4.76484506e-48] [-1.95865662e-26 4.50923903e-10 3.08437186e-48] [-3.90511555e-10 -2.25461952e-10 1.68047321e-48] [ 3.90511555e-10 -2.25461952e-10 8.34550836e-32] [-4.83508511e-11 -6.96335838e-30 2.25521884e-10] [ 2.41754255e-11 -4.18730653e-11 2.25521884e-10] [ 2.41754255e-11 4.18730653e-11 2.25521884e-10] [ 4.83508511e-11 8.40568903e-30 2.25521884e-10] [-2.41754255e-11 4.18730653e-11 2.25521884e-10] [-2.41754255e-11 -4.18730653e-11 2.25521884e-10] [ 2.41754255e-11 -4.18730653e-11 -2.25521884e-10] [-4.83508511e-11 -9.62716279e-30 -2.25521884e-10] [ 2.41754255e-11 4.18730653e-11 -2.25521884e-10] [-2.41754255e-11 4.18730653e-11 -2.25521884e-10] [ 4.83508511e-11 8.11722290e-30 -2.25521884e-10] [-2.41754255e-11 -4.18730653e-11 -2.25521884e-10] [-1.27764351e-25 -7.58461588e-10 -1.39403347e-09] [ 6.56847003e-10 3.79230794e-10 -1.39403347e-09] [-6.56847003e-10 3.79230794e-10 -1.39403347e-09] [-6.87013019e-26 7.58461588e-10 -1.39403347e-09] [-6.56847003e-10 -3.79230794e-10 -1.39403347e-09] [ 6.56847003e-10 -3.79230794e-10 -1.39403347e-09] [-6.56847003e-10 -3.79230794e-10 1.39403347e-09] [ 4.84860373e-26 7.58461588e-10 1.39403347e-09] [ 6.56847003e-10 -3.79230794e-10 1.39403347e-09] [ 6.56847003e-10 3.79230794e-10 1.39403347e-09] [ 1.70025136e-26 -7.58461588e-10 1.39403347e-09] [-6.56847003e-10 3.79230794e-10 1.39403347e-09]] stress = [ 2.67496035e-13 2.67496035e-13 -1.05302937e-11 2.76580288e-34 1.59683704e-34 -1.50172373e-30] energy per atom = -4.615011919965014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0