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_1988T3_Si__MO_186459956893_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 15:17:35 -182.169019 0.2896 BFGS: 1 15:17:36 -182.173413 0.2852 BFGS: 2 15:17:36 -182.205236 0.2339 BFGS: 3 15:17:37 -182.217840 0.2239 BFGS: 4 15:17:37 -182.235554 0.2171 BFGS: 5 15:17:37 -182.252918 0.1571 BFGS: 6 15:17:37 -182.267206 0.1218 BFGS: 7 15:17:37 -182.272967 0.1210 BFGS: 8 15:17:38 -182.280381 0.1257 BFGS: 9 15:17:38 -182.287789 0.1072 BFGS: 10 15:17:38 -182.294812 0.0808 BFGS: 11 15:17:38 -182.298269 0.0546 BFGS: 12 15:17:38 -182.299472 0.0342 BFGS: 13 15:17:38 -182.299862 0.0199 BFGS: 14 15:17:38 -182.300030 0.0206 BFGS: 15 15:17:38 -182.300105 0.0203 BFGS: 16 15:17:39 -182.300154 0.0199 BFGS: 17 15:17:39 -182.300196 0.0195 BFGS: 18 15:17:39 -182.300229 0.0193 BFGS: 19 15:17:39 -182.300256 0.0193 BFGS: 20 15:17:39 -182.300292 0.0191 BFGS: 21 15:17:39 -182.300353 0.0183 BFGS: 22 15:17:39 -182.300463 0.0177 BFGS: 23 15:17:39 -182.300641 0.0237 BFGS: 24 15:17:39 -182.300869 0.0322 BFGS: 25 15:17:39 -182.301056 0.0263 BFGS: 26 15:17:39 -182.301139 0.0113 BFGS: 27 15:17:39 -182.301159 0.0032 BFGS: 28 15:17:39 -182.301163 0.0020 BFGS: 29 15:17:39 -182.301164 0.0013 BFGS: 30 15:17:39 -182.301165 0.0011 BFGS: 31 15:17:39 -182.301166 0.0007 BFGS: 32 15:17:39 -182.301166 0.0003 BFGS: 33 15:17:39 -182.301166 0.0002 BFGS: 34 15:17:39 -182.301166 0.0000 BFGS: 35 15:17:39 -182.301166 0.0000 BFGS: 36 15:17:39 -182.301166 0.0000 BFGS: 37 15:17:39 -182.301166 0.0000 BFGS: 38 15:17:40 -182.301166 0.0000 BFGS: 39 15:17:40 -182.301166 0.0000 Minimization converged after 39 steps. Maximum force component: 1.702524388830229e-09 eV/Angstrom Maximum stress component: 2.3278448615642576e-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 6.12283426e-01] [6.66666663e-01 3.33333337e-01 6.12283426e-01] [6.66666663e-01 3.33333337e-01 3.87716574e-01] [3.33333330e-01 6.66666670e-01 3.87716574e-01] [7.57509346e-01 3.33333361e-09 4.03431242e-37] [9.99999997e-01 7.57509353e-01 0.00000000e+00] [2.42490647e-01 2.42490654e-01 0.00000000e+00] [2.42490647e-01 3.33333361e-09 1.40764665e-36] [9.99999997e-01 2.42490654e-01 0.00000000e+00] [7.57509346e-01 7.57509353e-01 2.55237495e-36] [8.67368395e-01 7.34736800e-01 5.00000000e-01] [2.65263200e-01 1.32631605e-01 5.00000000e-01] [8.67368395e-01 1.32631605e-01 5.00000000e-01] [1.32631598e-01 2.65263207e-01 5.00000000e-01] [7.34736793e-01 8.67368402e-01 5.00000000e-01] [1.32631598e-01 8.67368402e-01 5.00000000e-01] [3.80802943e-01 3.33333361e-09 8.13327839e-01] [9.99999997e-01 3.80802950e-01 8.13327839e-01] [6.19197050e-01 6.19197057e-01 8.13327839e-01] [6.19197050e-01 3.33333361e-09 8.13327839e-01] [9.99999997e-01 6.19197057e-01 8.13327839e-01] [3.80802943e-01 3.80802950e-01 8.13327839e-01] [9.99999997e-01 3.80802950e-01 1.86672161e-01] [3.80802943e-01 3.33333361e-09 1.86672161e-01] [6.19197050e-01 6.19197057e-01 1.86672161e-01] [9.99999997e-01 6.19197057e-01 1.86672161e-01] [6.19197050e-01 3.33333361e-09 1.86672161e-01] [3.80802943e-01 3.80802950e-01 1.86672161e-01] [7.90882745e-01 5.81765499e-01 6.87634450e-01] [4.18234501e-01 2.09117255e-01 6.87634450e-01] [7.90882745e-01 2.09117255e-01 6.87634450e-01] [2.09117249e-01 4.18234507e-01 6.87634450e-01] [5.81765493e-01 7.90882751e-01 6.87634450e-01] [2.09117249e-01 7.90882751e-01 6.87634450e-01] [5.81765493e-01 7.90882751e-01 3.12365550e-01] [2.09117249e-01 4.18234507e-01 3.12365550e-01] [2.09117249e-01 7.90882751e-01 3.12365550e-01] [4.18234501e-01 2.09117255e-01 3.12365550e-01] [7.90882745e-01 5.81765499e-01 3.12365550e-01] [7.90882745e-01 2.09117255e-01 3.12365550e-01]] cellpar = Cell([[10.119808123815789, -1.7230742635836784e-19, 9.52455463540309e-39], [-5.059904061907894, 8.764010916648617, 4.0641012987151213e-38], [4.6371413343034224e-38, 1.1557288553071277e-36, 10.337377445867949]]) forces = [[ 4.15787552e-31 -4.32099099e-31 1.70252439e-09] [-6.31477345e-31 5.17618712e-31 1.70252439e-09] [-6.23681328e-31 5.04115616e-31 -1.70252439e-09] [ 3.32630042e-31 -2.88066066e-31 -1.70252439e-09] [ 9.55968008e-10 -1.58629317e-29 8.99737368e-49] [-4.77984004e-10 8.27892580e-10 3.83915463e-48] [-4.77984004e-10 -8.27892580e-10 3.39781372e-31] [-9.55968008e-10 1.55568616e-29 -8.99737368e-49] [ 4.77984004e-10 -8.27892580e-10 -3.83915463e-48] [ 4.77984004e-10 8.27892580e-10 4.73889200e-48] [-5.66621696e-26 1.68994212e-09 -3.39781372e-31] [-1.46353281e-09 -8.44971059e-10 3.39781372e-31] [ 1.46353281e-09 -8.44971059e-10 -3.00005409e-48] [-1.50132984e-25 -1.68994212e-09 -3.39781372e-31] [ 1.46353281e-09 8.44971059e-10 3.39781372e-31] [-1.46353281e-09 8.44971059e-10 3.00005409e-48] [-1.06659359e-09 1.84486867e-29 -7.54446399e-10] [ 5.33296796e-10 -9.23697145e-10 -7.54446399e-10] [ 5.33296796e-10 9.23697145e-10 -7.54446399e-10] [ 1.06659359e-09 -1.94569180e-29 -7.54446399e-10] [-5.33296796e-10 9.23697145e-10 -7.54446399e-10] [-5.33296796e-10 -9.23697145e-10 -7.54446399e-10] [ 5.33296796e-10 -9.23697145e-10 7.54446399e-10] [-1.06659359e-09 1.94569180e-29 7.54446399e-10] [ 5.33296796e-10 9.23697145e-10 7.54446399e-10] [-5.33296796e-10 9.23697145e-10 7.54446399e-10] [ 1.06659359e-09 -1.78725546e-29 7.54446399e-10] [-5.33296796e-10 -9.23697145e-10 7.54446399e-10] [ 2.77730825e-26 -1.54413028e-09 8.51605910e-10] [ 1.33725604e-09 7.72065138e-10 8.51605910e-10] [-1.33725604e-09 7.72065138e-10 8.51605910e-10] [-3.65363690e-25 1.54413028e-09 8.51605910e-10] [-1.33725604e-09 -7.72065138e-10 8.51605910e-10] [ 1.33725604e-09 -7.72065138e-10 8.51605910e-10] [-1.33725604e-09 -7.72065138e-10 -8.51605910e-10] [-2.77730825e-26 1.54413028e-09 -8.51605910e-10] [ 1.33725604e-09 -7.72065138e-10 -8.51605910e-10] [ 1.33725604e-09 7.72065138e-10 -8.51605910e-10] [ 3.65363690e-25 -1.54413028e-09 -8.51605910e-10] [-1.33725604e-09 7.72065138e-10 -8.51605910e-10]] stress = [ 1.02191007e-11 1.02191007e-11 -2.32784486e-11 9.07018023e-35 1.57100130e-34 -1.12469070e-27] energy per atom = -4.5575291418608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0