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_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_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 15:16:28 -182.128219 0.3350 BFGS: 1 15:16:28 -182.136371 0.3293 BFGS: 2 15:16:28 -182.160797 0.2924 BFGS: 3 15:16:28 -182.168894 0.2779 BFGS: 4 15:16:28 -182.195177 0.2336 BFGS: 5 15:16:28 -182.217706 0.1920 BFGS: 6 15:16:28 -182.237004 0.1853 BFGS: 7 15:16:28 -182.253168 0.1877 BFGS: 8 15:16:28 -182.266688 0.1589 BFGS: 9 15:16:28 -182.278374 0.1337 BFGS: 10 15:16:28 -182.285798 0.1217 BFGS: 11 15:16:29 -182.291676 0.0715 BFGS: 12 15:16:29 -182.294270 0.0557 BFGS: 13 15:16:29 -182.296028 0.0456 BFGS: 14 15:16:29 -182.297039 0.0332 BFGS: 15 15:16:29 -182.297621 0.0225 BFGS: 16 15:16:29 -182.297941 0.0188 BFGS: 17 15:16:29 -182.298135 0.0196 BFGS: 18 15:16:29 -182.298227 0.0213 BFGS: 19 15:16:29 -182.298270 0.0225 BFGS: 20 15:16:29 -182.298312 0.0233 BFGS: 21 15:16:29 -182.298377 0.0236 BFGS: 22 15:16:29 -182.298469 0.0230 BFGS: 23 15:16:29 -182.298585 0.0212 BFGS: 24 15:16:30 -182.298728 0.0182 BFGS: 25 15:16:31 -182.298929 0.0274 BFGS: 26 15:16:31 -182.299218 0.0338 BFGS: 27 15:16:31 -182.299533 0.0278 BFGS: 28 15:16:32 -182.299728 0.0115 BFGS: 29 15:16:32 -182.299784 0.0049 BFGS: 30 15:16:32 -182.299793 0.0018 BFGS: 31 15:16:32 -182.299794 0.0011 BFGS: 32 15:16:32 -182.299794 0.0003 BFGS: 33 15:16:33 -182.299794 0.0001 BFGS: 34 15:16:33 -182.299794 0.0000 BFGS: 35 15:16:33 -182.299794 0.0000 BFGS: 36 15:16:34 -182.299794 0.0000 BFGS: 37 15:16:34 -182.299794 0.0000 BFGS: 38 15:16:34 -182.299794 0.0000 BFGS: 39 15:16:35 -182.299794 0.0000 Minimization converged after 39 steps. Maximum force component: 5.672333991402214e-09 eV/Angstrom Maximum stress component: 2.1266413354801475e-10 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 6.13112933e-01] [6.66666663e-01 3.33333337e-01 6.13112933e-01] [6.66666663e-01 3.33333337e-01 3.86887067e-01] [3.33333330e-01 6.66666670e-01 3.86887067e-01] [7.59439761e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59439768e-01 1.65424278e-36] [2.40560232e-01 2.40560239e-01 0.00000000e+00] [2.40560232e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.40560239e-01 3.39703913e-36] [7.59439761e-01 7.59439768e-01 1.50807690e-36] [8.67396182e-01 7.34792373e-01 5.00000000e-01] [2.65207627e-01 1.32603818e-01 5.00000000e-01] [8.67396182e-01 1.32603818e-01 5.00000000e-01] [1.32603812e-01 2.65207633e-01 5.00000000e-01] [7.34792367e-01 8.67396188e-01 5.00000000e-01] [1.32603812e-01 8.67396188e-01 5.00000000e-01] [3.80505296e-01 3.33333361e-09 8.13623600e-01] [9.99999997e-01 3.80505303e-01 8.13623600e-01] [6.19494697e-01 6.19494704e-01 8.13623600e-01] [6.19494697e-01 3.33333361e-09 8.13623600e-01] [9.99999997e-01 6.19494704e-01 8.13623600e-01] [3.80505296e-01 3.80505303e-01 8.13623600e-01] [9.99999997e-01 3.80505303e-01 1.86376400e-01] [3.80505296e-01 3.33333361e-09 1.86376400e-01] [6.19494697e-01 6.19494704e-01 1.86376400e-01] [9.99999997e-01 6.19494704e-01 1.86376400e-01] [6.19494697e-01 3.33333361e-09 1.86376400e-01] [3.80505296e-01 3.80505303e-01 1.86376400e-01] [7.90827098e-01 5.81654205e-01 6.87928971e-01] [4.18345795e-01 2.09172902e-01 6.87928971e-01] [7.90827098e-01 2.09172902e-01 6.87928971e-01] [2.09172896e-01 4.18345802e-01 6.87928971e-01] [5.81654198e-01 7.90827104e-01 6.87928971e-01] [2.09172896e-01 7.90827104e-01 6.87928971e-01] [5.81654198e-01 7.90827104e-01 3.12071029e-01] [2.09172896e-01 4.18345802e-01 3.12071029e-01] [2.09172896e-01 7.90827104e-01 3.12071029e-01] [4.18345795e-01 2.09172902e-01 3.12071029e-01] [7.90827098e-01 5.81654205e-01 3.12071029e-01] [7.90827098e-01 2.09172902e-01 3.12071029e-01]] cellpar = Cell([[10.141365459378978, -1.1325347192874023e-17, 5.905701481524769e-38], [-5.070682729689489, 8.782680116884238, -2.588681788906678e-37], [1.263113457661195e-36, 3.7011277295415184e-36, 10.25883702737908]]) forces = [[ 5.00007921e-31 2.04587559e-45 5.67233399e-09] [-5.41675248e-31 9.38209050e-31 5.67233399e-09] [ 5.41675248e-31 -7.21699270e-32 -5.67233399e-09] [ 3.33338614e-31 -5.77359416e-31 -5.67233399e-09] [-2.95971800e-09 3.30525845e-27 -8.42999527e-32] [ 1.47985900e-09 -2.56319097e-09 7.55496694e-47] [ 1.47985900e-09 2.56319097e-09 1.68599905e-31] [ 2.95971800e-09 -3.30554713e-27 1.72355597e-47] [-1.47985900e-09 2.56319097e-09 8.42999527e-32] [-1.47985900e-09 -2.56319097e-09 -1.68599905e-31] [ 1.62613346e-25 -3.34598164e-09 8.73726835e-47] [ 2.89770510e-09 1.67299082e-09 -2.68119067e-47] [-2.89770510e-09 1.67299082e-09 -6.05607768e-47] [-4.24761499e-25 3.34598164e-09 -8.73726835e-47] [-2.89770510e-09 -1.67299082e-09 2.68119067e-47] [ 2.89770510e-09 -1.67299082e-09 6.05607768e-47] [-3.88909169e-09 4.34270142e-27 1.45372471e-10] [ 1.94454584e-09 -3.36805220e-09 1.45372471e-10] [ 1.94454584e-09 3.36805220e-09 1.45372471e-10] [ 3.88909169e-09 -4.34306227e-27 1.45372471e-10] [-1.94454584e-09 3.36805220e-09 1.45372471e-10] [-1.94454584e-09 -3.36805220e-09 1.45372471e-10] [ 1.94454584e-09 -3.36805220e-09 -1.45372471e-10] [-3.88909169e-09 4.34318857e-27 -1.45372471e-10] [ 1.94454584e-09 3.36805220e-09 -1.45372471e-10] [-1.94454584e-09 3.36805220e-09 -1.45372471e-10] [ 3.88909169e-09 -4.34299010e-27 -1.45372471e-10] [-1.94454584e-09 -3.36805220e-09 -1.45372471e-10] [-2.05026735e-25 -2.50601005e-09 -3.01820423e-09] [ 2.17026837e-09 1.25300503e-09 -3.01820423e-09] [-2.17026837e-09 1.25300503e-09 -3.01820423e-09] [ 2.05026735e-25 2.50601005e-09 -3.01820423e-09] [-2.17026837e-09 -1.25300503e-09 -3.01820423e-09] [ 2.17026837e-09 -1.25300503e-09 -3.01820423e-09] [-2.17026837e-09 -1.25300503e-09 3.01820423e-09] [ 2.05026735e-25 2.50601005e-09 3.01820423e-09] [ 2.17026837e-09 -1.25300503e-09 3.01820423e-09] [ 2.17026837e-09 1.25300503e-09 3.01820423e-09] [-2.05026735e-25 -2.50601005e-09 3.01820423e-09] [-2.17026837e-09 1.25300503e-09 3.01820423e-09]] stress = [ 3.35470739e-11 3.35470739e-11 2.12664134e-10 6.93134630e-33 1.89559641e-33 -1.48490962e-26] energy per atom = -4.557494861794221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0