element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 11:49:07 -230.424159 0.998056 BFGS: 1 11:49:07 -230.466453 0.962484 BFGS: 2 11:49:07 -230.589461 0.877010 BFGS: 3 11:49:07 -230.699084 0.833784 BFGS: 4 11:49:07 -230.803089 0.788318 BFGS: 5 11:49:07 -230.903188 0.739803 BFGS: 6 11:49:07 -230.999409 0.688989 BFGS: 7 11:49:07 -231.091203 0.652385 BFGS: 8 11:49:07 -231.177823 0.641338 BFGS: 9 11:49:07 -231.258485 0.614395 BFGS: 10 11:49:07 -231.332446 0.574762 BFGS: 11 11:49:07 -231.399036 0.524847 BFGS: 12 11:49:07 -231.457669 0.466447 BFGS: 13 11:49:07 -231.507831 0.400883 BFGS: 14 11:49:07 -231.549077 0.329088 BFGS: 15 11:49:07 -231.581009 0.251599 BFGS: 16 11:49:07 -231.603261 0.168478 BFGS: 17 11:49:07 -231.615476 0.079291 BFGS: 18 11:49:07 -231.617859 0.017245 BFGS: 19 11:49:07 -231.617880 0.012612 BFGS: 20 11:49:07 -231.617912 0.012555 BFGS: 21 11:49:07 -231.617916 0.012508 BFGS: 22 11:49:07 -231.617956 0.010242 BFGS: 23 11:49:07 -231.617977 0.011058 BFGS: 24 11:49:07 -231.618002 0.011974 BFGS: 25 11:49:07 -231.618022 0.009867 BFGS: 26 11:49:07 -231.618040 0.007891 BFGS: 27 11:49:07 -231.618048 0.004474 BFGS: 28 11:49:07 -231.618050 0.002539 BFGS: 29 11:49:07 -231.618051 0.002506 BFGS: 30 11:49:07 -231.618052 0.001482 BFGS: 31 11:49:08 -231.618052 0.000538 BFGS: 32 11:49:08 -231.618052 0.000467 BFGS: 33 11:49:08 -231.618052 0.000370 BFGS: 34 11:49:08 -231.618052 0.000160 BFGS: 35 11:49:08 -231.618052 0.000104 BFGS: 36 11:49:08 -231.618052 0.000103 BFGS: 37 11:49:08 -231.618052 0.000110 BFGS: 38 11:49:08 -231.618052 0.000106 BFGS: 39 11:49:08 -231.618052 0.000101 BFGS: 40 11:49:08 -231.618052 0.000070 BFGS: 41 11:49:08 -231.618052 0.000035 BFGS: 42 11:49:08 -231.618052 0.000016 BFGS: 43 11:49:08 -231.618052 0.000012 BFGS: 44 11:49:08 -231.618052 0.000010 BFGS: 45 11:49:08 -231.618052 0.000015 BFGS: 46 11:49:08 -231.618052 0.000021 BFGS: 47 11:49:08 -231.618052 0.000020 BFGS: 48 11:49:08 -231.618052 0.000014 BFGS: 49 11:49:08 -231.618052 0.000010 BFGS: 50 11:49:08 -231.618052 0.000014 BFGS: 51 11:49:08 -231.618052 0.000020 BFGS: 52 11:49:08 -231.618052 0.000020 BFGS: 53 11:49:08 -231.618052 0.000012 BFGS: 54 11:49:08 -231.618052 0.000005 BFGS: 55 11:49:08 -231.618052 0.000001 BFGS: 56 11:49:08 -231.618052 0.000000 BFGS: 57 11:49:08 -231.618052 0.000000 BFGS: 58 11:49:08 -231.618052 0.000000 BFGS: 59 11:49:08 -231.618052 0.000000 BFGS: 60 11:49:08 -231.618052 0.000000 BFGS: 61 11:49:08 -231.618052 0.000000 BFGS: 62 11:49:08 -231.618052 0.000000 BFGS: 63 11:49:08 -231.618052 0.000000 BFGS: 64 11:49:08 -231.618052 0.000000 Minimization converged after 64 steps. Maximum force component: 1.0030173122621557e-08 eV/Angstrom Maximum stress component: 1.1769479947187467e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 9.72222228e-02] [3.51626503e-35 0.00000000e+00 2.08333334e-01] [0.00000000e+00 1.30341724e-35 3.19444445e-01] [4.68931327e-36 0.00000000e+00 4.30555556e-01] [1.30968069e-36 0.00000000e+00 5.41666667e-01] [1.01544260e-35 0.00000000e+00 6.52777778e-01] [2.37284549e-36 0.00000000e+00 7.63888889e-01] [0.00000000e+00 1.45531331e-35 9.86111112e-01] [3.33333333e-01 6.66666667e-01 8.75000001e-01] [3.33333333e-01 6.66666667e-01 4.16666672e-02] [3.33333333e-01 6.66666667e-01 2.63888889e-01] [3.33333333e-01 6.66666667e-01 4.86111112e-01] [3.33333333e-01 6.66666667e-01 7.08333334e-01] [6.66666667e-01 3.33333333e-01 5.97222223e-01] [6.66666667e-01 3.33333333e-01 8.19444445e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 1.52777778e-01] [6.66666667e-01 3.33333333e-01 9.30555556e-01] [0.00000000e+00 3.95389165e-36 9.44444445e-01] [0.00000000e+00 3.79472957e-36 7.22222223e-01] [1.49950735e-36 0.00000000e+00 6.11111112e-01] [1.54288382e-37 0.00000000e+00 5.00000001e-01] [1.28487075e-36 0.00000000e+00 3.88888889e-01] [6.20854316e-37 1.35473493e-37 2.77777778e-01] [1.36387391e-36 0.00000000e+00 1.66666667e-01] [0.00000000e+00 2.51442009e-36 5.55555561e-02] [3.33333333e-01 6.66666667e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 4.44444445e-01] [3.33333333e-01 6.66666667e-01 5.50511636e-10] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-01] [6.66666667e-01 3.33333333e-01 1.11111112e-01] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [6.66666667e-01 3.33333333e-01 8.88888889e-01]] cellpar = Cell([[3.026129207281343, 1.2454534194749329e-18, 2.1949216362937963e-26], [-1.5130646036406714, 2.6207047686397087, 4.389843272587643e-26], [3.2264652833009575e-25, 9.314002999227745e-25, 44.474834721488335]]) forces = [[ 9.94452080e-32 -6.13474476e-35 -2.92937161e-09] [ 1.98965397e-31 9.37578287e-35 4.47698367e-09] [-5.55233165e-35 -1.60282009e-34 -7.65354687e-09] [ 1.59152360e-30 -1.37807376e-30 8.30520512e-09] [-3.02719812e-35 -8.73876825e-35 -4.17280598e-09] [ 1.59147954e-30 -1.37820095e-30 2.23209892e-09] [ 1.52537059e-36 4.40336562e-36 2.10262932e-10] [ 2.01446292e-35 5.81525353e-35 2.77681293e-09] [-8.24030913e-36 -2.37877235e-35 -1.13587581e-09] [ 1.29201631e-36 3.72972981e-36 1.78096482e-10] [-1.59141994e-30 1.37837300e-30 5.98356741e-09] [ 1.39253669e-30 -1.37822961e-30 8.63291771e-10] [ 1.02554518e-35 2.96049394e-35 1.41365081e-09] [-1.68951452e-35 -4.87720832e-35 -2.32889161e-09] [-1.42743335e-35 -4.12064514e-35 -1.96762887e-09] [-3.61076406e-35 -1.04233780e-34 -4.97721564e-09] [-2.78990445e-35 -8.05376042e-35 -3.84571128e-09] [ 2.98399876e-31 -3.44560487e-31 6.85478618e-11] [ 7.32006182e-36 2.11311983e-35 1.00902539e-09] [ 3.97871743e-31 1.70466412e-35 8.13985726e-10] [-2.23884956e-37 -6.46300198e-37 -3.08611608e-11] [-1.49223487e-31 -6.87000020e-35 -3.28045979e-09] [ 2.32480580e-35 6.71113626e-35 3.20460146e-09] [-1.59146247e-30 1.37825023e-30 1.21428506e-10] [-8.80256388e-36 -2.54108131e-35 -1.21337916e-09] [-1.19361094e-30 1.37820894e-30 -1.85051742e-09] [-1.39246803e-30 1.37842783e-30 8.60156318e-09] [ 5.49045836e-35 1.58495881e-34 7.56825835e-09] [ 2.37462314e-35 6.85494655e-35 3.27327160e-09] [ 1.59148549e-30 -1.37818377e-30 3.05218360e-09] [-1.57203510e-35 -4.53807444e-35 -2.16695346e-09] [ 3.97841989e-31 -3.44630767e-31 -3.28736405e-09] [-7.27647569e-35 -2.10053760e-34 -1.00301731e-08] [-2.35129878e-35 -6.78761491e-35 -3.24112040e-09] [-2.56302633e-36 -7.39881970e-36 -3.53297377e-10] [ 3.18292897e-30 -2.75648884e-30 3.12345400e-10]] stress = [ 2.43886848e-12 2.43886848e-12 1.17694799e-11 -1.51910231e-32 -5.26232478e-33 -1.28747185e-27] energy per atom = -6.4338347875340505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0