element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 10:54:42 -311.726690 0.281050 BFGS: 1 10:54:43 -311.732949 0.278856 BFGS: 2 10:54:43 -311.764161 0.256499 BFGS: 3 10:54:44 -311.774039 0.246736 BFGS: 4 10:54:45 -311.802136 0.218903 BFGS: 5 10:54:45 -311.826044 0.191169 BFGS: 6 10:54:46 -311.845726 0.163585 BFGS: 7 10:54:46 -311.862191 0.137281 BFGS: 8 10:54:47 -311.877809 0.136433 BFGS: 9 10:54:47 -311.894598 0.158755 BFGS: 10 10:54:47 -311.912967 0.161394 BFGS: 11 10:54:48 -311.931872 0.140767 BFGS: 12 10:54:48 -311.948692 0.099149 BFGS: 13 10:54:49 -311.956559 0.091121 BFGS: 14 10:54:49 -311.959321 0.065983 BFGS: 15 10:54:50 -311.961225 0.028796 BFGS: 16 10:54:50 -311.961871 0.018395 BFGS: 17 10:54:51 -311.962214 0.012078 BFGS: 18 10:54:51 -311.962307 0.008182 BFGS: 19 10:54:52 -311.962335 0.004139 BFGS: 20 10:54:52 -311.962344 0.002624 BFGS: 21 10:54:52 -311.962347 0.002358 BFGS: 22 10:54:52 -311.962349 0.002332 BFGS: 23 10:54:53 -311.962351 0.002174 BFGS: 24 10:54:53 -311.962352 0.002251 BFGS: 25 10:54:53 -311.962352 0.002328 BFGS: 26 10:54:54 -311.962353 0.002359 BFGS: 27 10:54:54 -311.962353 0.002341 BFGS: 28 10:54:54 -311.962354 0.002240 BFGS: 29 10:54:55 -311.962356 0.002611 BFGS: 30 10:54:55 -311.962358 0.003701 BFGS: 31 10:54:56 -311.962363 0.004063 BFGS: 32 10:54:56 -311.962369 0.003579 BFGS: 33 10:54:56 -311.962373 0.002904 BFGS: 34 10:54:57 -311.962375 0.001275 BFGS: 35 10:54:57 -311.962376 0.000673 BFGS: 36 10:54:57 -311.962376 0.000324 BFGS: 37 10:54:58 -311.962376 0.000092 BFGS: 38 10:54:58 -311.962376 0.000075 BFGS: 39 10:54:58 -311.962376 0.000053 BFGS: 40 10:54:59 -311.962376 0.000028 BFGS: 41 10:54:59 -311.962376 0.000017 BFGS: 42 10:55:00 -311.962376 0.000010 BFGS: 43 10:55:00 -311.962376 0.000006 BFGS: 44 10:55:00 -311.962376 0.000003 BFGS: 45 10:55:01 -311.962376 0.000001 BFGS: 46 10:55:01 -311.962376 0.000001 BFGS: 47 10:55:01 -311.962376 0.000001 BFGS: 48 10:55:02 -311.962376 0.000000 BFGS: 49 10:55:02 -311.962376 0.000000 BFGS: 50 10:55:03 -311.962376 0.000000 BFGS: 51 10:55:03 -311.962376 0.000000 Minimization converged after 51 steps. Maximum force component: 8.116269958197144e-09 eV/Angstrom Maximum stress component: 2.2037679346890565e-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', '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 = [[0.00000000e+00 0.00000000e+00 3.18295763e-01] [1.33116221e-36 0.00000000e+00 8.18295763e-01] [2.47020361e-36 0.00000000e+00 6.81704237e-01] [0.00000000e+00 5.09830554e-35 1.81704237e-01] [3.33333333e-01 6.66666667e-01 3.19579205e-01] [6.66666667e-01 3.33333333e-01 8.19579205e-01] [6.66666667e-01 3.33333333e-01 6.80420795e-01] [3.33333333e-01 6.66666667e-01 1.80420795e-01] [5.34525926e-01 6.90518530e-02 2.50000000e-01] [9.30948147e-01 4.65474074e-01 2.50000000e-01] [5.34525926e-01 4.65474074e-01 2.50000000e-01] [4.65474074e-01 9.30948147e-01 7.50000000e-01] [6.90518530e-02 5.34525926e-01 7.50000000e-01] [4.65474074e-01 5.34525926e-01 7.50000000e-01] [7.97251548e-01 5.94503096e-01 2.50000000e-01] [4.05496904e-01 2.02748452e-01 2.50000000e-01] [7.97251548e-01 2.02748452e-01 2.50000000e-01] [2.02748452e-01 4.05496904e-01 7.50000000e-01] [5.94503096e-01 7.97251548e-01 7.50000000e-01] [2.02748452e-01 7.97251548e-01 7.50000000e-01] [5.42273004e-01 8.45460071e-02 6.34722505e-01] [9.15453993e-01 4.57726996e-01 6.34722505e-01] [5.42273004e-01 4.57726996e-01 6.34722505e-01] [4.57726996e-01 9.15453993e-01 1.34722505e-01] [8.45460071e-02 5.42273004e-01 1.34722505e-01] [4.57726996e-01 5.42273004e-01 1.34722505e-01] [8.45460071e-02 5.42273004e-01 3.65277495e-01] [4.57726996e-01 9.15453993e-01 3.65277495e-01] [4.57726996e-01 5.42273004e-01 3.65277495e-01] [9.15453993e-01 4.57726996e-01 8.65277495e-01] [5.42273004e-01 8.45460071e-02 8.65277495e-01] [5.42273004e-01 4.57726996e-01 8.65277495e-01] [8.76359987e-01 7.52719975e-01 1.38958675e-01] [2.47280025e-01 1.23640013e-01 1.38958675e-01] [8.76359987e-01 1.23640013e-01 1.38958675e-01] [1.23640013e-01 2.47280025e-01 6.38958675e-01] [7.52719975e-01 8.76359987e-01 6.38958675e-01] [1.23640013e-01 8.76359987e-01 6.38958675e-01] [7.52719975e-01 8.76359987e-01 8.61041325e-01] [1.23640013e-01 2.47280025e-01 8.61041325e-01] [1.23640013e-01 8.76359987e-01 8.61041325e-01] [2.47280025e-01 1.23640013e-01 3.61041325e-01] [8.76359987e-01 7.52719975e-01 3.61041325e-01] [8.76359987e-01 1.23640013e-01 3.61041325e-01] [2.80621664e-01 9.50304762e-01 6.45288068e-02] [4.96952376e-02 3.30316901e-01 6.45288068e-02] [6.69683099e-01 7.19378336e-01 6.45288068e-02] [7.19378336e-01 4.96952376e-02 5.64528807e-01] [9.50304762e-01 6.69683099e-01 5.64528807e-01] [3.30316901e-01 2.80621664e-01 5.64528807e-01] [9.50304762e-01 2.80621664e-01 9.35471193e-01] [3.30316901e-01 4.96952376e-02 9.35471193e-01] [7.19378336e-01 6.69683099e-01 9.35471193e-01] [4.96952376e-02 7.19378336e-01 4.35471193e-01] [6.69683099e-01 9.50304762e-01 4.35471193e-01] [2.80621664e-01 3.30316901e-01 4.35471193e-01] [7.19378336e-01 4.96952376e-02 9.35471193e-01] [9.50304762e-01 6.69683099e-01 9.35471193e-01] [3.30316901e-01 2.80621664e-01 9.35471193e-01] [2.80621664e-01 9.50304762e-01 4.35471193e-01] [4.96952376e-02 3.30316901e-01 4.35471193e-01] [6.69683099e-01 7.19378336e-01 4.35471193e-01] [4.96952376e-02 7.19378336e-01 6.45288068e-02] [6.69683099e-01 9.50304762e-01 6.45288068e-02] [2.80621664e-01 3.30316901e-01 6.45288068e-02] [9.50304762e-01 2.80621664e-01 5.64528807e-01] [3.30316901e-01 4.96952376e-02 5.64528807e-01] [7.19378336e-01 6.69683099e-01 5.64528807e-01]] cellpar = Cell([[10.331733163560886, -7.237773058058732e-18, 4.1168296430036143e-38], [-5.165866581780443, 8.9475433847659, 3.0032787560670084e-38], [6.893022731943709e-37, -3.094100569357242e-37, 16.907502822685114]]) forces = [[-2.12247406e-30 1.02934521e-30 1.10186550e-09] [ 1.69797924e-30 -5.88197265e-31 1.10186550e-09] [ 2.20737302e-30 -1.47049316e-30 -1.10186550e-09] [-2.80166575e-30 1.61754248e-30 -1.10186550e-09] [ 1.69797924e-31 -8.82295897e-31 -8.11626996e-09] [-3.39595849e-31 1.48766963e-46 -8.11626996e-09] [ 1.69797924e-31 -2.94098632e-31 8.11626996e-09] [ 1.69797924e-31 2.94098632e-31 8.11626996e-09] [ 3.03623361e-26 3.98917269e-10 -5.55736166e-31] [-3.45472489e-10 -1.99458635e-10 6.25203187e-31] [ 3.45472489e-10 -1.99458635e-10 -1.99717685e-31] [ 2.88706884e-26 -3.98917269e-10 2.77868083e-31] [ 3.45472489e-10 1.99458635e-10 -2.77868083e-31] [-3.45472489e-10 1.99458635e-10 -2.48232761e-49] [-4.60587153e-25 5.15875405e-09 -5.55736166e-31] [-4.46761206e-09 -2.57937703e-09 1.11147233e-30] [ 4.46761206e-09 -2.57937703e-09 2.77868083e-31] [ 4.60587153e-25 -5.15875405e-09 5.55736166e-31] [ 4.46761206e-09 2.57937703e-09 -1.11147233e-30] [-4.46761206e-09 2.57937703e-09 -3.21011863e-48] [-2.03881378e-26 -3.48546144e-09 1.60276624e-09] [ 3.01849815e-09 1.74273072e-09 1.60276624e-09] [-3.01849815e-09 1.74273072e-09 1.60276624e-09] [ 1.66909401e-25 3.48546144e-09 1.60276624e-09] [-3.01849815e-09 -1.74273072e-09 1.60276624e-09] [ 3.01849815e-09 -1.74273072e-09 1.60276624e-09] [-3.01849815e-09 -1.74273072e-09 -1.60276624e-09] [-3.93202168e-25 3.48546144e-09 -1.60276624e-09] [ 3.01849815e-09 -1.74273072e-09 -1.60276624e-09] [ 3.01849815e-09 1.74273072e-09 -1.60276624e-09] [ 2.46680905e-25 -3.48546144e-09 -1.60276624e-09] [-3.01849815e-09 1.74273072e-09 -1.60276624e-09] [-4.33865872e-25 -4.41667266e-09 2.60013446e-09] [ 3.82495072e-09 2.20833633e-09 2.60013446e-09] [-3.82495072e-09 2.20833633e-09 2.60013446e-09] [ 7.26908399e-25 4.41667266e-09 2.60013446e-09] [-3.82495072e-09 -2.20833633e-09 2.60013446e-09] [ 3.82495072e-09 -2.20833633e-09 2.60013446e-09] [-3.82495072e-09 -2.20833633e-09 -2.60013446e-09] [ 2.02755652e-26 4.41667266e-09 -2.60013446e-09] [ 3.82495072e-09 -2.20833633e-09 -2.60013446e-09] [ 3.82495072e-09 2.20833633e-09 -2.60013446e-09] [ 1.00272214e-25 -4.41667266e-09 -2.60013446e-09] [-3.82495072e-09 2.20833633e-09 -2.60013446e-09] [-1.61170449e-09 -3.05624037e-09 -2.38079991e-09] [ 3.45263404e-09 1.32343148e-10 -2.38079991e-09] [-1.84092955e-09 2.92389722e-09 -2.38079991e-09] [ 1.61170449e-09 3.05624037e-09 -2.38079991e-09] [-3.45263404e-09 -1.32343148e-10 -2.38079991e-09] [ 1.84092955e-09 -2.92389722e-09 -2.38079991e-09] [-1.84092955e-09 -2.92389722e-09 2.38079991e-09] [-1.61170449e-09 3.05624037e-09 2.38079991e-09] [ 3.45263404e-09 -1.32343148e-10 2.38079991e-09] [ 1.84092955e-09 2.92389722e-09 2.38079991e-09] [ 1.61170449e-09 -3.05624037e-09 2.38079991e-09] [-3.45263404e-09 1.32343148e-10 2.38079991e-09] [ 1.61170449e-09 3.05624037e-09 2.38079991e-09] [-3.45263404e-09 -1.32343148e-10 2.38079991e-09] [ 1.84092955e-09 -2.92389722e-09 2.38079991e-09] [-1.61170449e-09 -3.05624037e-09 2.38079991e-09] [ 3.45263404e-09 1.32343148e-10 2.38079991e-09] [-1.84092955e-09 2.92389722e-09 2.38079991e-09] [ 1.84092955e-09 2.92389722e-09 -2.38079991e-09] [ 1.61170449e-09 -3.05624037e-09 -2.38079991e-09] [-3.45263404e-09 1.32343148e-10 -2.38079991e-09] [-1.84092955e-09 -2.92389722e-09 -2.38079991e-09] [-1.61170449e-09 3.05624037e-09 -2.38079991e-09] [ 3.45263404e-09 -1.32343148e-10 -2.38079991e-09]] stress = [ 1.99572141e-11 1.99572141e-11 2.20376793e-11 2.17273075e-33 7.52656009e-34 -2.92376629e-27] energy per atom = -4.587681998243612 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0