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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 14:44:58 -311.270996 0.567331 BFGS: 1 14:44:58 -311.376460 0.253580 BFGS: 2 14:44:58 -311.416601 0.184094 BFGS: 3 14:44:59 -311.428873 0.179273 BFGS: 4 14:44:59 -311.443060 0.170116 BFGS: 5 14:44:59 -311.446975 0.166396 BFGS: 6 14:44:59 -311.451845 0.160445 BFGS: 7 14:44:59 -311.457576 0.151750 BFGS: 8 14:44:59 -311.466022 0.136321 BFGS: 9 14:44:59 -311.473878 0.119834 BFGS: 10 14:44:59 -311.480470 0.105834 BFGS: 11 14:44:59 -311.487287 0.092460 BFGS: 12 14:44:59 -311.497454 0.123632 BFGS: 13 14:44:59 -311.508723 0.135327 BFGS: 14 14:44:59 -311.518458 0.103393 BFGS: 15 14:44:59 -311.522901 0.048697 BFGS: 16 14:45:00 -311.523895 0.036102 BFGS: 17 14:45:00 -311.524526 0.027108 BFGS: 18 14:45:00 -311.524947 0.017804 BFGS: 19 14:45:00 -311.525190 0.010224 BFGS: 20 14:45:00 -311.525241 0.006705 BFGS: 21 14:45:00 -311.525248 0.007035 BFGS: 22 14:45:00 -311.525250 0.007001 BFGS: 23 14:45:00 -311.525253 0.006838 BFGS: 24 14:45:00 -311.525257 0.006529 BFGS: 25 14:45:00 -311.525267 0.005899 BFGS: 26 14:45:00 -311.525286 0.008561 BFGS: 27 14:45:00 -311.525319 0.009432 BFGS: 28 14:45:00 -311.525356 0.007351 BFGS: 29 14:45:00 -311.525378 0.003849 BFGS: 30 14:45:01 -311.525387 0.002888 BFGS: 31 14:45:01 -311.525391 0.003438 BFGS: 32 14:45:01 -311.525395 0.002481 BFGS: 33 14:45:01 -311.525396 0.000840 BFGS: 34 14:45:01 -311.525396 0.000085 BFGS: 35 14:45:01 -311.525396 0.000017 BFGS: 36 14:45:01 -311.525396 0.000006 BFGS: 37 14:45:01 -311.525396 0.000002 BFGS: 38 14:45:01 -311.525396 0.000000 BFGS: 39 14:45:01 -311.525396 0.000000 BFGS: 40 14:45:01 -311.525396 0.000000 Minimization converged after 40 steps. Maximum force component: 1.6922343655414395e-09 eV/Angstrom Maximum stress component: 1.4409424847391044e-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 = [[4.84853485e-35 0.00000000e+00 3.17897370e-01] [0.00000000e+00 3.64357943e-35 8.17897370e-01] [0.00000000e+00 0.00000000e+00 6.82102630e-01] [6.43094051e-35 0.00000000e+00 1.82102630e-01] [3.33333333e-01 6.66666667e-01 3.19313668e-01] [6.66666667e-01 3.33333333e-01 8.19313668e-01] [6.66666667e-01 3.33333333e-01 6.80686332e-01] [3.33333333e-01 6.66666667e-01 1.80686332e-01] [5.33612638e-01 6.72252770e-02 2.50000000e-01] [9.32774723e-01 4.66387362e-01 2.50000000e-01] [5.33612638e-01 4.66387362e-01 2.50000000e-01] [4.66387362e-01 9.32774723e-01 7.50000000e-01] [6.72252770e-02 5.33612638e-01 7.50000000e-01] [4.66387362e-01 5.33612638e-01 7.50000000e-01] [7.98124714e-01 5.96249427e-01 2.50000000e-01] [4.03750573e-01 2.01875286e-01 2.50000000e-01] [7.98124714e-01 2.01875286e-01 2.50000000e-01] [2.01875286e-01 4.03750573e-01 7.50000000e-01] [5.96249427e-01 7.98124714e-01 7.50000000e-01] [2.01875286e-01 7.98124714e-01 7.50000000e-01] [5.42490631e-01 8.49812627e-02 6.35475855e-01] [9.15018737e-01 4.57509369e-01 6.35475855e-01] [5.42490631e-01 4.57509369e-01 6.35475855e-01] [4.57509369e-01 9.15018737e-01 1.35475855e-01] [8.49812627e-02 5.42490631e-01 1.35475855e-01] [4.57509369e-01 5.42490631e-01 1.35475855e-01] [8.49812627e-02 5.42490631e-01 3.64524145e-01] [4.57509369e-01 9.15018737e-01 3.64524145e-01] [4.57509369e-01 5.42490631e-01 3.64524145e-01] [9.15018737e-01 4.57509369e-01 8.64524145e-01] [5.42490631e-01 8.49812627e-02 8.64524145e-01] [5.42490631e-01 4.57509369e-01 8.64524145e-01] [8.76971740e-01 7.53943479e-01 1.39401074e-01] [2.46056521e-01 1.23028260e-01 1.39401074e-01] [8.76971740e-01 1.23028260e-01 1.39401074e-01] [1.23028260e-01 2.46056521e-01 6.39401074e-01] [7.53943479e-01 8.76971740e-01 6.39401074e-01] [1.23028260e-01 8.76971740e-01 6.39401074e-01] [7.53943479e-01 8.76971740e-01 8.60598926e-01] [1.23028260e-01 2.46056521e-01 8.60598926e-01] [1.23028260e-01 8.76971740e-01 8.60598926e-01] [2.46056521e-01 1.23028260e-01 3.60598926e-01] [8.76971740e-01 7.53943479e-01 3.60598926e-01] [8.76971740e-01 1.23028260e-01 3.60598926e-01] [2.79128064e-01 9.50163147e-01 6.50128175e-02] [4.98368526e-02 3.28964917e-01 6.50128175e-02] [6.71035083e-01 7.20871936e-01 6.50128175e-02] [7.20871936e-01 4.98368526e-02 5.65012818e-01] [9.50163147e-01 6.71035083e-01 5.65012818e-01] [3.28964917e-01 2.79128064e-01 5.65012818e-01] [9.50163147e-01 2.79128064e-01 9.34987182e-01] [3.28964917e-01 4.98368526e-02 9.34987182e-01] [7.20871936e-01 6.71035083e-01 9.34987182e-01] [4.98368526e-02 7.20871936e-01 4.34987182e-01] [6.71035083e-01 9.50163147e-01 4.34987182e-01] [2.79128064e-01 3.28964917e-01 4.34987182e-01] [7.20871936e-01 4.98368526e-02 9.34987182e-01] [9.50163147e-01 6.71035083e-01 9.34987182e-01] [3.28964917e-01 2.79128064e-01 9.34987182e-01] [2.79128064e-01 9.50163147e-01 4.34987182e-01] [4.98368526e-02 3.28964917e-01 4.34987182e-01] [6.71035083e-01 7.20871936e-01 4.34987182e-01] [4.98368526e-02 7.20871936e-01 6.50128175e-02] [6.71035083e-01 9.50163147e-01 6.50128175e-02] [2.79128064e-01 3.28964917e-01 6.50128175e-02] [9.50163147e-01 2.79128064e-01 5.65012818e-01] [3.28964917e-01 4.98368526e-02 5.65012818e-01] [7.20871936e-01 6.71035083e-01 5.65012818e-01]] cellpar = Cell([[10.359632111550368, 1.4373574027042913e-18, -4.717967388037128e-37], [-5.179816055775184, 8.971704582463655, 1.947748202734728e-36], [1.9934070472698342e-36, -2.821214268591504e-37, 16.966694310905424]]) forces = [[-3.83076973e-30 1.91680315e-30 8.13989348e-10] [ 2.04307719e-30 -1.17957117e-30 8.13989348e-10] [ 3.06461579e-30 -5.89785583e-31 -8.13989348e-10] [-1.87282076e-30 8.84678375e-31 -8.13989348e-10] [-1.11257983e-46 1.57460369e-47 -9.46961731e-10] [-1.11257983e-46 1.57460369e-47 -9.46961731e-10] [ 1.11257983e-46 -1.57460369e-47 9.46961731e-10] [ 1.11257983e-46 -1.57460369e-47 9.46961731e-10] [ 1.61188604e-27 1.20704511e-09 -2.78840872e-31] [-1.04533173e-09 -6.03522554e-10 -1.67304523e-30] [ 1.04533173e-09 -6.03522554e-10 -5.57681743e-31] [-1.61188604e-27 -1.20704511e-09 -2.30310745e-46] [ 1.04533173e-09 6.03522554e-10 1.67304523e-30] [-1.04533173e-09 6.03522554e-10 -5.57681743e-31] [ 4.96785394e-26 9.72341751e-10 6.97102179e-32] [-8.42072657e-10 -4.86170875e-10 8.36522615e-31] [ 8.42072657e-10 -4.86170875e-10 -2.43985763e-31] [-4.96785394e-26 -9.72341751e-10 -1.85528073e-46] [ 8.42072657e-10 4.86170875e-10 5.44144959e-47] [-8.42072657e-10 4.86170875e-10 -5.57681743e-31] [ 3.23006970e-26 1.69223437e-09 -1.05514525e-09] [-1.46551795e-09 -8.46117183e-10 -1.05514525e-09] [ 1.46551795e-09 -8.46117183e-10 -1.05514525e-09] [-3.23006970e-26 -1.69223437e-09 -1.05514525e-09] [ 1.46551795e-09 8.46117183e-10 -1.05514525e-09] [-1.46551795e-09 8.46117183e-10 -1.05514525e-09] [ 1.46551795e-09 8.46117183e-10 1.05514525e-09] [-3.23006970e-26 -1.69223437e-09 1.05514525e-09] [-1.46551795e-09 8.46117183e-10 1.05514525e-09] [-1.46551795e-09 -8.46117183e-10 1.05514525e-09] [-1.01594410e-25 1.69223437e-09 1.05514525e-09] [ 1.46551795e-09 -8.46117183e-10 1.05514525e-09] [-1.00049901e-26 -6.04318396e-10 -3.22252734e-10] [ 5.23355083e-10 3.02159198e-10 -3.22252734e-10] [-5.23355083e-10 3.02159198e-10 -3.22252734e-10] [ 1.00049901e-26 6.04318396e-10 -3.22252734e-10] [-5.23355083e-10 -3.02159198e-10 -3.22252734e-10] [ 5.23355083e-10 -3.02159198e-10 -3.22252734e-10] [-5.23355083e-10 -3.02159198e-10 3.22252734e-10] [ 1.00049901e-26 6.04318396e-10 3.22252734e-10] [ 5.23355083e-10 -3.02159198e-10 3.22252734e-10] [ 5.23355083e-10 3.02159198e-10 3.22252734e-10] [ 4.16937982e-26 -6.04318396e-10 3.22252734e-10] [-5.23355083e-10 3.02159198e-10 3.22252734e-10] [ 3.00297191e-10 1.09789729e-09 -9.81998383e-11] [-1.10095554e-09 -2.88883647e-10 -9.81998383e-11] [ 8.00658345e-10 -8.09013639e-10 -9.81998383e-11] [-3.00297191e-10 -1.09789729e-09 -9.81998383e-11] [ 1.10095554e-09 2.88883647e-10 -9.81998383e-11] [-8.00658345e-10 8.09013639e-10 -9.81998383e-11] [ 8.00658345e-10 8.09013639e-10 9.81998383e-11] [ 3.00297191e-10 -1.09789729e-09 9.81998383e-11] [-1.10095554e-09 2.88883647e-10 9.81998383e-11] [-8.00658345e-10 -8.09013639e-10 9.81998383e-11] [-3.00297191e-10 1.09789729e-09 9.81998383e-11] [ 1.10095554e-09 -2.88883647e-10 9.81998383e-11] [-3.00297191e-10 -1.09789729e-09 9.81998383e-11] [ 1.10095554e-09 2.88883647e-10 9.81998383e-11] [-8.00658345e-10 8.09013639e-10 9.81998383e-11] [ 3.00297191e-10 1.09789729e-09 9.81998383e-11] [-1.10095554e-09 -2.88883647e-10 9.81998383e-11] [ 8.00658345e-10 -8.09013639e-10 9.81998383e-11] [-8.00658345e-10 -8.09013639e-10 -9.81998383e-11] [-3.00297191e-10 1.09789729e-09 -9.81998383e-11] [ 1.10095554e-09 -2.88883647e-10 -9.81998383e-11] [ 8.00658345e-10 8.09013639e-10 -9.81998383e-11] [ 3.00297191e-10 -1.09789729e-09 -9.81998383e-11] [-1.10095554e-09 2.88883647e-10 -9.81998383e-11]] stress = [-5.86225683e-12 -5.86225683e-12 1.44094248e-11 -4.31863985e-34 7.48010363e-34 -2.94104756e-27] energy per atom = -4.58125582632996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0