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_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 11:41:06 -228.158588 0.257047 BFGS: 1 11:41:07 -228.164740 0.231634 BFGS: 2 11:41:07 -228.168303 0.210715 BFGS: 3 11:41:07 -228.171591 0.194846 BFGS: 4 11:41:07 -228.179666 0.199521 BFGS: 5 11:41:07 -228.190394 0.229828 BFGS: 6 11:41:07 -228.200745 0.180144 BFGS: 7 11:41:07 -228.208215 0.092886 BFGS: 8 11:41:07 -228.209675 0.060707 BFGS: 9 11:41:07 -228.210042 0.025378 BFGS: 10 11:41:07 -228.210127 0.013741 BFGS: 11 11:41:07 -228.210165 0.009534 BFGS: 12 11:41:07 -228.210176 0.008607 BFGS: 13 11:41:07 -228.210183 0.007917 BFGS: 14 11:41:07 -228.210190 0.007431 BFGS: 15 11:41:07 -228.210198 0.007056 BFGS: 16 11:41:07 -228.210209 0.008320 BFGS: 17 11:41:07 -228.210222 0.007016 BFGS: 18 11:41:07 -228.210238 0.008686 BFGS: 19 11:41:07 -228.210251 0.007793 BFGS: 20 11:41:07 -228.210258 0.005600 BFGS: 21 11:41:07 -228.210262 0.003322 BFGS: 22 11:41:07 -228.210264 0.002363 BFGS: 23 11:41:07 -228.210265 0.001569 BFGS: 24 11:41:07 -228.210265 0.000814 BFGS: 25 11:41:07 -228.210265 0.000629 BFGS: 26 11:41:07 -228.210265 0.000371 BFGS: 27 11:41:07 -228.210265 0.000199 BFGS: 28 11:41:07 -228.210265 0.000226 BFGS: 29 11:41:07 -228.210265 0.000296 BFGS: 30 11:41:07 -228.210265 0.000292 BFGS: 31 11:41:07 -228.210265 0.000206 BFGS: 32 11:41:07 -228.210265 0.000081 BFGS: 33 11:41:07 -228.210265 0.000027 BFGS: 34 11:41:07 -228.210265 0.000013 BFGS: 35 11:41:07 -228.210265 0.000008 BFGS: 36 11:41:07 -228.210265 0.000007 BFGS: 37 11:41:07 -228.210265 0.000009 BFGS: 38 11:41:07 -228.210265 0.000009 BFGS: 39 11:41:07 -228.210265 0.000007 BFGS: 40 11:41:07 -228.210265 0.000005 BFGS: 41 11:41:07 -228.210265 0.000006 BFGS: 42 11:41:07 -228.210265 0.000009 BFGS: 43 11:41:07 -228.210265 0.000013 BFGS: 44 11:41:07 -228.210265 0.000014 BFGS: 45 11:41:07 -228.210265 0.000008 BFGS: 46 11:41:07 -228.210265 0.000002 BFGS: 47 11:41:07 -228.210265 0.000001 BFGS: 48 11:41:07 -228.210265 0.000001 BFGS: 49 11:41:07 -228.210265 0.000000 BFGS: 50 11:41:08 -228.210265 0.000000 BFGS: 51 11:41:08 -228.210265 0.000000 BFGS: 52 11:41:08 -228.210265 0.000000 BFGS: 53 11:41:08 -228.210265 0.000000 BFGS: 54 11:41:08 -228.210265 0.000000 BFGS: 55 11:41:08 -228.210265 0.000000 BFGS: 56 11:41:08 -228.210265 0.000000 BFGS: 57 11:41:08 -228.210265 0.000000 BFGS: 58 11:41:08 -228.210265 0.000000 BFGS: 59 11:41:08 -228.210265 0.000000 BFGS: 60 11:41:08 -228.210265 0.000000 BFGS: 61 11:41:08 -228.210265 0.000000 BFGS: 62 11:41:08 -228.210265 0.000000 BFGS: 63 11:41:08 -228.210265 0.000000 BFGS: 64 11:41:08 -228.210265 0.000000 BFGS: 65 11:41:08 -228.210265 0.000000 Minimization converged after 65 steps. Maximum force component: 9.121071842255189e-09 eV/Angstrom Maximum stress component: 3.034383540438753e-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 = [[4.01235379e-36 0.00000000e+00 9.72222228e-02] [0.00000000e+00 1.29522338e-35 2.08333334e-01] [0.00000000e+00 2.22552960e-35 3.19444445e-01] [0.00000000e+00 1.22703140e-37 4.30555556e-01] [1.14586712e-36 0.00000000e+00 5.41666667e-01] [2.39457929e-36 0.00000000e+00 6.52777778e-01] [2.50312816e-37 0.00000000e+00 7.63888889e-01] [2.14349381e-36 0.00000000e+00 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 8.91697322e-36 9.44444445e-01] [0.00000000e+00 1.88834347e-36 7.22222223e-01] [0.00000000e+00 1.88052576e-36 6.11111112e-01] [5.90283437e-37 0.00000000e+00 5.00000001e-01] [1.32762967e-36 0.00000000e+00 3.88888889e-01] [0.00000000e+00 0.00000000e+00 2.77777778e-01] [0.00000000e+00 2.99971258e-36 1.66666667e-01] [1.86055817e-37 1.28091385e-37 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 5.62204727e-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([[3.082510384837386, 2.177542699115621e-18, -4.554902693048766e-28], [-1.541255192418693, 2.6695323006985223, -9.109805386066545e-28], [-6.694850123702408e-27, -1.9326367605518659e-26, 45.30346541828995]]) forces = [[-2.02640160e-31 -2.40149562e-36 5.62941138e-09] [-2.43167072e-30 2.80785639e-30 -8.20424961e-09] [-9.82190615e-37 -2.83534008e-36 6.64639802e-09] [ 8.10558465e-31 3.33122088e-36 -7.80880571e-09] [-2.02639909e-31 -1.67852191e-36 3.93466898e-09] [ 6.10368515e-37 1.76198213e-36 -4.13031037e-09] [-6.33245110e-32 8.05169520e-37 -1.88741983e-09] [ 3.24223020e-30 -2.80785014e-30 -6.44282094e-09] [-1.62111460e-30 1.40392651e-30 -1.56053503e-10] [ 2.27919650e-37 6.57947357e-37 -1.54231234e-09] [ 8.10557968e-31 1.89600175e-36 -4.44446940e-09] [-8.10556376e-31 2.69837077e-36 -6.32532451e-09] [-3.24222865e-30 2.80785460e-30 -4.01095407e-09] [-7.09238603e-31 7.01960464e-31 6.46658063e-09] [ 1.62111397e-30 -1.40392833e-30 4.40913243e-09] [ 7.59889457e-32 -2.31566623e-36 5.42821638e-09] [ 2.02638785e-31 -1.56688674e-36 3.67298195e-09] [-1.33935541e-37 -3.86638603e-37 9.06330094e-10] [-8.10556838e-31 7.01964589e-31 -3.20270957e-09] [ 3.24222938e-30 -2.80785250e-30 -9.02320607e-10] [-7.09238109e-31 7.01961890e-31 3.12385742e-09] [ 3.24222920e-30 -2.80785302e-30 2.99776176e-10] [-7.09237638e-31 7.01963249e-31 -6.17873253e-11] [-1.62111501e-30 1.40392532e-30 2.64555663e-09] [-2.02639074e-31 7.32911648e-37 -1.71803818e-09] [-2.43167236e-30 2.80785165e-30 2.91209895e-09] [ 1.17215840e-36 3.38372985e-36 -7.93189342e-09] [ 1.34194158e-36 3.87385165e-36 -9.08080131e-09] [ 5.42796525e-37 1.56691860e-36 -3.67305663e-09] [ 2.43167283e-30 -2.80785030e-30 -6.07631412e-09] [ 1.62111412e-30 -1.40392791e-30 3.42554016e-09] [ 7.09236486e-31 -7.01966574e-31 7.85668008e-09] [-1.34789267e-36 -3.89103098e-36 9.12107184e-09] [-1.07842698e-36 -3.11315054e-36 7.29762109e-09] [-7.85227588e-31 7.01962664e-31 1.30861832e-09] [-3.71675811e-37 -1.07293565e-36 2.51509771e-09]] stress = [-3.03438354e-11 -3.03438354e-11 2.35669471e-12 6.19494794e-35 2.14599292e-35 7.19657024e-27] energy per atom = -6.33917403031091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0