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 14:23:40 -182.128219 0.335007 BFGS: 1 14:23:41 -182.136371 0.329260 BFGS: 2 14:23:41 -182.160797 0.292359 BFGS: 3 14:23:41 -182.168894 0.277892 BFGS: 4 14:23:41 -182.195177 0.233616 BFGS: 5 14:23:41 -182.217706 0.192020 BFGS: 6 14:23:41 -182.237004 0.185292 BFGS: 7 14:23:41 -182.253168 0.187702 BFGS: 8 14:23:42 -182.266688 0.158885 BFGS: 9 14:23:42 -182.278374 0.133688 BFGS: 10 14:23:42 -182.285798 0.121652 BFGS: 11 14:23:42 -182.291676 0.071481 BFGS: 12 14:23:42 -182.294270 0.055714 BFGS: 13 14:23:42 -182.296028 0.045607 BFGS: 14 14:23:43 -182.297039 0.033204 BFGS: 15 14:23:43 -182.297621 0.022542 BFGS: 16 14:23:43 -182.297941 0.018840 BFGS: 17 14:23:43 -182.298135 0.019605 BFGS: 18 14:23:43 -182.298227 0.021305 BFGS: 19 14:23:44 -182.298270 0.022541 BFGS: 20 14:23:44 -182.298312 0.023299 BFGS: 21 14:23:44 -182.298377 0.023631 BFGS: 22 14:23:44 -182.298469 0.023042 BFGS: 23 14:23:44 -182.298585 0.021227 BFGS: 24 14:23:44 -182.298728 0.018232 BFGS: 25 14:23:44 -182.298929 0.027378 BFGS: 26 14:23:44 -182.299218 0.033840 BFGS: 27 14:23:44 -182.299533 0.027812 BFGS: 28 14:23:44 -182.299728 0.011543 BFGS: 29 14:23:44 -182.299784 0.004916 BFGS: 30 14:23:44 -182.299793 0.001796 BFGS: 31 14:23:44 -182.299794 0.001103 BFGS: 32 14:23:44 -182.299794 0.000293 BFGS: 33 14:23:45 -182.299794 0.000098 BFGS: 34 14:23:45 -182.299794 0.000044 BFGS: 35 14:23:45 -182.299794 0.000015 BFGS: 36 14:23:45 -182.299794 0.000002 BFGS: 37 14:23:45 -182.299794 0.000000 BFGS: 38 14:23:45 -182.299794 0.000000 BFGS: 39 14:23:45 -182.299794 0.000000 Minimization converged after 39 steps. Maximum force component: 5.67237835175094e-09 eV/Angstrom Maximum stress component: 2.1266404460749768e-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 4.07201627e-36] [9.99999997e-01 7.59439768e-01 0.00000000e+00] [2.40560232e-01 2.40560239e-01 0.00000000e+00] [2.40560232e-01 3.33333361e-09 4.67593414e-36] [9.99999997e-01 2.40560239e-01 0.00000000e+00] [7.59439761e-01 7.59439768e-01 8.20427838e-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([[10.141365459378976, -1.2936575892990074e-17, -6.00557621466817e-38], [-5.070682729689488, 8.78268011688424, 6.892503925269386e-37], [7.715647033519544e-37, 2.442010254080789e-36, 10.25883702737908]]) forces = [[ 4.26618233e-46 1.35025111e-45 5.67237835e-09] [-7.50011882e-31 1.44339854e-31 5.67237835e-09] [-3.33338614e-31 5.77359416e-31 -5.67237835e-09] [-1.82294555e-31 9.92336496e-32 -5.67237835e-09] [-2.95972838e-09 3.77568294e-27 -4.21499764e-32] [ 1.47986419e-09 -2.56319996e-09 -8.42999527e-32] [ 1.47986419e-09 2.56319996e-09 8.42999527e-32] [ 2.95972838e-09 -3.77535817e-27 5.00530969e-32] [-1.47986419e-09 2.56319996e-09 8.42999527e-32] [-1.47986419e-09 -2.56319996e-09 -4.21499764e-32] [ 3.86744363e-25 -3.34596941e-09 5.26874705e-32] [ 2.89769451e-09 1.67298470e-09 2.10749882e-32] [-2.89769451e-09 1.67298470e-09 4.21499764e-32] [-3.86744363e-25 3.34596941e-09 6.32249646e-32] [-2.89769451e-09 -1.67298470e-09 -1.08413447e-46] [ 2.89769451e-09 -1.67298470e-09 -1.58062411e-32] [-3.88909648e-09 4.96081088e-27 1.45374425e-10] [ 1.94454824e-09 -3.36805635e-09 1.45374425e-10] [ 1.94454824e-09 3.36805635e-09 1.45374425e-10] [ 3.88909648e-09 -4.96099131e-27 1.45374425e-10] [-1.94454824e-09 3.36805635e-09 1.45374425e-10] [-1.94454824e-09 -3.36805635e-09 1.45374425e-10] [ 1.94454824e-09 -3.36805635e-09 -1.45374425e-10] [-3.88909648e-09 4.96153258e-27 -1.45374425e-10] [ 1.94454824e-09 3.36805635e-09 -1.45374425e-10] [-1.94454824e-09 3.36805635e-09 -1.45374425e-10] [ 3.88909648e-09 -4.96077480e-27 -1.45374425e-10] [-1.94454824e-09 -3.36805635e-09 -1.45374425e-10] [-6.39931035e-26 -2.50604137e-09 -3.01820389e-09] [ 2.17029549e-09 1.25302069e-09 -3.01820389e-09] [-2.17029549e-09 1.25302069e-09 -3.01820389e-09] [ 5.88289409e-25 2.50604137e-09 -3.01820389e-09] [-2.17029549e-09 -1.25302069e-09 -3.01820389e-09] [ 2.17029549e-09 -1.25302069e-09 -3.01820389e-09] [-2.17029549e-09 -1.25302069e-09 3.01820389e-09] [ 3.26141256e-25 2.50604137e-09 3.01820389e-09] [ 2.17029549e-09 -1.25302069e-09 3.01820389e-09] [ 2.17029549e-09 1.25302069e-09 3.01820389e-09] [-3.26141256e-25 -2.50604137e-09 3.01820389e-09] [-2.17029549e-09 1.25302069e-09 3.01820389e-09]] stress = [ 3.35473670e-11 3.35473670e-11 2.12664045e-10 -1.36802887e-34 -2.36949552e-34 2.11982281e-27] energy per atom = -4.55749486179422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0