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 14:23:44 -184.095266 0.377011 BFGS: 1 14:23:44 -184.153776 0.362189 BFGS: 2 14:23:44 -184.245341 0.353525 BFGS: 3 14:23:44 -184.265005 0.354552 BFGS: 4 14:23:45 -184.350611 0.360247 BFGS: 5 14:23:45 -184.393431 0.358701 BFGS: 6 14:23:45 -184.410323 0.349673 BFGS: 7 14:23:45 -184.438007 0.323745 BFGS: 8 14:23:45 -184.467303 0.289313 BFGS: 9 14:23:45 -184.496531 0.250019 BFGS: 10 14:23:45 -184.521383 0.207713 BFGS: 11 14:23:46 -184.538794 0.167133 BFGS: 12 14:23:46 -184.551049 0.141639 BFGS: 13 14:23:46 -184.566885 0.160142 BFGS: 14 14:23:46 -184.575675 0.143512 BFGS: 15 14:23:46 -184.582409 0.094094 BFGS: 16 14:23:46 -184.587025 0.072172 BFGS: 17 14:23:46 -184.589797 0.040474 BFGS: 18 14:23:46 -184.590763 0.035289 BFGS: 19 14:23:46 -184.591013 0.033773 BFGS: 20 14:23:46 -184.591144 0.035713 BFGS: 21 14:23:46 -184.591283 0.037644 BFGS: 22 14:23:46 -184.591419 0.038410 BFGS: 23 14:23:46 -184.591588 0.037681 BFGS: 24 14:23:47 -184.591842 0.035080 BFGS: 25 14:23:47 -184.592292 0.034894 BFGS: 26 14:23:47 -184.593120 0.053921 BFGS: 27 14:23:47 -184.594541 0.069076 BFGS: 28 14:23:47 -184.596085 0.070022 BFGS: 29 14:23:47 -184.597710 0.060413 BFGS: 30 14:23:47 -184.599216 0.045275 BFGS: 31 14:23:47 -184.600265 0.026159 BFGS: 32 14:23:47 -184.600450 0.009235 BFGS: 33 14:23:47 -184.600473 0.002620 BFGS: 34 14:23:47 -184.600477 0.000434 BFGS: 35 14:23:47 -184.600477 0.000104 BFGS: 36 14:23:47 -184.600477 0.000013 BFGS: 37 14:23:47 -184.600477 0.000005 BFGS: 38 14:23:48 -184.600477 0.000003 BFGS: 39 14:23:48 -184.600477 0.000001 BFGS: 40 14:23:48 -184.600477 0.000000 BFGS: 41 14:23:48 -184.600477 0.000000 BFGS: 42 14:23:48 -184.600477 0.000000 Minimization converged after 42 steps. Maximum force component: 2.1632831210208698e-09 eV/Angstrom Maximum stress component: 1.0530194044816817e-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 3.40884755e-36] [9.99999997e-01 7.64611485e-01 4.79109562e-36] [2.35388515e-01 2.35388522e-01 0.00000000e+00] [2.35388515e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.35388522e-01 0.00000000e+00] [7.64611478e-01 7.64611485e-01 4.95758435e-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, -1.457609967441978e-17, 6.39019062500076e-37], [-5.066931204431526, 8.776182284531568, 6.136031213478889e-37], [-1.8153702313134193e-36, -6.989031205677391e-37, 10.156021136059447]]) forces = [[ 2.49818996e-31 -1.44233065e-31 1.85947550e-09] [-8.32729987e-31 2.88466129e-31 1.85947550e-09] [-9.99275984e-31 5.76932258e-31 -1.85947550e-09] [-5.20456242e-32 -7.21165323e-32 -1.85947550e-09] [ 2.16328312e-09 -3.11157080e-27 1.36411873e-46] [-1.08164156e-09 1.87345814e-09 1.30986313e-46] [-1.08164156e-09 -1.87345814e-09 -2.67398186e-46] [-2.16328312e-09 3.11157080e-27 -1.36411873e-46] [ 1.08164156e-09 -1.87345814e-09 -1.30986313e-46] [ 1.08164156e-09 1.87345814e-09 2.67398186e-46] [ 1.69907290e-26 -4.50940388e-10 -4.79454696e-47] [ 3.90525831e-10 2.25470194e-10 4.85984343e-47] [-3.90525831e-10 2.25470194e-10 -6.52964694e-49] [ 1.57535464e-26 4.50940388e-10 4.79454696e-47] [-3.90525831e-10 -2.25470194e-10 -4.85984343e-47] [ 3.90525831e-10 -2.25470194e-10 6.52964694e-49] [-4.83556854e-11 6.93723887e-29 2.25528185e-10] [ 2.41778427e-11 -4.18772519e-11 2.25528185e-10] [ 2.41778427e-11 4.18772519e-11 2.25528185e-10] [ 4.83556854e-11 -6.91199808e-29 2.25528185e-10] [-2.41778427e-11 4.18772519e-11 2.25528185e-10] [-2.41778427e-11 -4.18772519e-11 2.25528185e-10] [ 2.41778427e-11 -4.18772519e-11 -2.25528185e-10] [-4.83556854e-11 6.97329714e-29 -2.25528185e-10] [ 2.41778427e-11 4.18772519e-11 -2.25528185e-10] [-2.41778427e-11 4.18772519e-11 -2.25528185e-10] [ 4.83556854e-11 -6.96969131e-29 -2.25528185e-10] [-2.41778427e-11 -4.18772519e-11 -2.25528185e-10] [ 1.31413330e-25 -7.58456377e-10 -1.39404729e-09] [ 6.56842490e-10 3.79228189e-10 -1.39404729e-09] [-6.56842490e-10 3.79228189e-10 -1.39404729e-09] [ 7.53818236e-26 7.58456377e-10 -1.39404729e-09] [-6.56842490e-10 -3.79228189e-10 -1.39404729e-09] [ 6.56842490e-10 -3.79228189e-10 -1.39404729e-09] [-6.56842490e-10 -3.79228189e-10 1.39404729e-09] [ 1.54660137e-25 7.58456377e-10 1.39404729e-09] [ 6.56842490e-10 -3.79228189e-10 1.39404729e-09] [ 6.56842490e-10 3.79228189e-10 1.39404729e-09] [-2.06358925e-25 -7.58456377e-10 1.39404729e-09] [-6.56842490e-10 3.79228189e-10 1.39404729e-09]] stress = [ 2.67401206e-13 2.67401206e-13 -1.05301940e-11 -1.10632115e-33 3.52915049e-49 2.61240421e-29] 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