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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== 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 15:16:30 -182.163515 0.2895 BFGS: 1 15:16:30 -182.167925 0.2851 BFGS: 2 15:16:30 -182.199436 0.2337 BFGS: 3 15:16:30 -182.211629 0.2195 BFGS: 4 15:16:30 -182.229729 0.2125 BFGS: 5 15:16:30 -182.247182 0.1574 BFGS: 6 15:16:30 -182.261424 0.1235 BFGS: 7 15:16:30 -182.267329 0.1205 BFGS: 8 15:16:31 -182.274504 0.1271 BFGS: 9 15:16:31 -182.282026 0.1081 BFGS: 10 15:16:31 -182.289013 0.0827 BFGS: 11 15:16:31 -182.292560 0.0549 BFGS: 12 15:16:31 -182.293800 0.0348 BFGS: 13 15:16:31 -182.294206 0.0196 BFGS: 14 15:16:31 -182.294381 0.0205 BFGS: 15 15:16:31 -182.294458 0.0204 BFGS: 16 15:16:31 -182.294507 0.0199 BFGS: 17 15:16:31 -182.294549 0.0195 BFGS: 18 15:16:31 -182.294581 0.0193 BFGS: 19 15:16:32 -182.294609 0.0192 BFGS: 20 15:16:32 -182.294644 0.0190 BFGS: 21 15:16:32 -182.294704 0.0182 BFGS: 22 15:16:32 -182.294812 0.0176 BFGS: 23 15:16:32 -182.294989 0.0232 BFGS: 24 15:16:32 -182.295217 0.0318 BFGS: 25 15:16:32 -182.295405 0.0262 BFGS: 26 15:16:32 -182.295488 0.0115 BFGS: 27 15:16:32 -182.295508 0.0033 BFGS: 28 15:16:32 -182.295513 0.0021 BFGS: 29 15:16:32 -182.295515 0.0014 BFGS: 30 15:16:32 -182.295516 0.0012 BFGS: 31 15:16:33 -182.295516 0.0007 BFGS: 32 15:16:33 -182.295516 0.0003 BFGS: 33 15:16:33 -182.295516 0.0002 BFGS: 34 15:16:33 -182.295516 0.0000 BFGS: 35 15:16:33 -182.295516 0.0000 BFGS: 36 15:16:33 -182.295516 0.0000 BFGS: 37 15:16:33 -182.295516 0.0000 BFGS: 38 15:16:33 -182.295516 0.0000 BFGS: 39 15:16:33 -182.295516 0.0000 Minimization converged after 39 steps. Maximum force component: 1.6935743744894703e-09 eV/Angstrom Maximum stress component: 2.1508126070603076e-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 6.12284390e-01] [6.66666663e-01 3.33333337e-01 6.12284390e-01] [6.66666663e-01 3.33333337e-01 3.87715610e-01] [3.33333330e-01 6.66666670e-01 3.87715610e-01] [7.57524154e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.57524160e-01 0.00000000e+00] [2.42475840e-01 2.42475846e-01 3.12614695e-36] [2.42475840e-01 3.33333361e-09 4.17319866e-37] [9.99999997e-01 2.42475846e-01 8.32465754e-37] [7.57524154e-01 7.57524160e-01 1.31204064e-36] [8.67366270e-01 7.34732551e-01 5.00000000e-01] [2.65267449e-01 1.32633730e-01 5.00000000e-01] [8.67366270e-01 1.32633730e-01 5.00000000e-01] [1.32633723e-01 2.65267456e-01 5.00000000e-01] [7.34732544e-01 8.67366277e-01 5.00000000e-01] [1.32633723e-01 8.67366277e-01 5.00000000e-01] [3.80800814e-01 3.33333361e-09 8.13326177e-01] [9.99999997e-01 3.80800820e-01 8.13326177e-01] [6.19199180e-01 6.19199186e-01 8.13326177e-01] [6.19199180e-01 3.33333361e-09 8.13326177e-01] [9.99999997e-01 6.19199186e-01 8.13326177e-01] [3.80800814e-01 3.80800820e-01 8.13326177e-01] [9.99999997e-01 3.80800820e-01 1.86673823e-01] [3.80800814e-01 3.33333361e-09 1.86673823e-01] [6.19199180e-01 6.19199186e-01 1.86673823e-01] [9.99999997e-01 6.19199186e-01 1.86673823e-01] [6.19199180e-01 3.33333361e-09 1.86673823e-01] [3.80800814e-01 3.80800820e-01 1.86673823e-01] [7.90883269e-01 5.81766549e-01 6.87633582e-01] [4.18233451e-01 2.09116731e-01 6.87633582e-01] [7.90883269e-01 2.09116731e-01 6.87633582e-01] [2.09116724e-01 4.18233458e-01 6.87633582e-01] [5.81766542e-01 7.90883276e-01 6.87633582e-01] [2.09116724e-01 7.90883276e-01 6.87633582e-01] [5.81766542e-01 7.90883276e-01 3.12366418e-01] [2.09116724e-01 4.18233458e-01 3.12366418e-01] [2.09116724e-01 7.90883276e-01 3.12366418e-01] [4.18233451e-01 2.09116731e-01 3.12366418e-01] [7.90883269e-01 5.81766549e-01 3.12366418e-01] [7.90883269e-01 2.09116731e-01 3.12366418e-01]] cellpar = Cell([[10.119879404234633, 2.3697360098388303e-18, -5.786711844625767e-37], [-5.059939702117316, 8.764072647302127, -7.421903019104612e-37], [1.8460720151844968e-37, -3.6527582154850884e-37, 10.337377092545156]]) forces = [[ 3.02442315e-47 -5.98432045e-47 1.69357437e-09] [-6.65264769e-31 -5.99989871e-47 1.69357437e-09] [-2.07895240e-31 3.60085119e-31 -1.69357437e-09] [-3.02442315e-47 5.98432045e-47 -1.69357437e-09] [ 9.25726892e-10 2.16846176e-28 -5.29345712e-47] [-4.62863446e-10 8.01703005e-10 -6.78926590e-47] [-4.62863446e-10 -8.01703005e-10 1.20827230e-46] [-9.25726892e-10 -2.16981208e-28 5.29345712e-47] [ 4.62863446e-10 -8.01703005e-10 1.69890680e-31] [ 4.62863446e-10 8.01703005e-10 -1.20827230e-46] [-3.59486391e-25 1.60392676e-09 -4.24726701e-32] [-1.38904132e-09 -8.01963382e-10 1.73818236e-46] [ 1.38904132e-09 -8.01963382e-10 3.18545025e-32] [ 2.28690015e-25 -1.60392676e-09 1.88781182e-46] [ 1.38904132e-09 8.01963382e-10 -4.24726701e-32] [-1.38904132e-09 8.01963382e-10 -8.49453401e-32] [-1.19233857e-09 -2.79079633e-28 -7.06904496e-10] [ 5.96169284e-10 -1.03259549e-09 -7.06904496e-10] [ 5.96169284e-10 1.03259549e-09 -7.06904496e-10] [ 1.19233857e-09 2.79043567e-28 -7.06904496e-10] [-5.96169284e-10 1.03259549e-09 -7.06904496e-10] [-5.96169284e-10 -1.03259549e-09 -7.06904496e-10] [ 5.96169284e-10 -1.03259549e-09 7.06904496e-10] [-1.19233857e-09 -2.79043625e-28 7.06904496e-10] [ 5.96169284e-10 1.03259549e-09 7.06904496e-10] [-5.96169284e-10 1.03259549e-09 7.06904496e-10] [ 1.19233857e-09 2.79637765e-28 7.06904496e-10] [-5.96169284e-10 -1.03259549e-09 7.06904496e-10] [ 2.67690574e-25 -1.56616717e-09 8.11914961e-10] [ 1.35634055e-09 7.83083583e-10 8.11914961e-10] [-1.35634055e-09 7.83083583e-10 8.11914961e-10] [ 3.04094907e-25 1.56616717e-09 8.11914961e-10] [-1.35634055e-09 -7.83083583e-10 8.11914961e-10] [ 1.35634055e-09 -7.83083583e-10 8.11914961e-10] [-1.35634055e-09 -7.83083583e-10 -8.11914961e-10] [-6.09782233e-27 1.56616717e-09 -8.11914961e-10] [ 1.35634055e-09 -7.83083583e-10 -8.11914961e-10] [ 1.35634055e-09 7.83083583e-10 -8.11914961e-10] [-1.24698553e-25 -1.56616717e-09 -8.11914961e-10] [-1.35634055e-09 7.83083583e-10 -8.11914961e-10]] stress = [ 9.43207244e-12 9.43207244e-12 -2.15081261e-11 -4.35365599e-33 -2.51358446e-33 -4.35023442e-27] energy per atom = -4.5573879054907795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0