element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 11:29:36 -307.208008 0.980926 BFGS: 1 11:29:36 -307.248814 0.957628 BFGS: 2 11:29:36 -307.379952 0.899024 BFGS: 3 11:29:36 -307.501975 0.866818 BFGS: 4 11:29:37 -307.618936 0.831831 BFGS: 5 11:29:37 -307.731773 0.794992 BFGS: 6 11:29:37 -307.840546 0.756777 BFGS: 7 11:29:37 -307.945023 0.717467 BFGS: 8 11:29:37 -308.044882 0.677242 BFGS: 9 11:29:37 -308.139786 0.636222 BFGS: 10 11:29:37 -308.229420 0.594490 BFGS: 11 11:29:38 -308.313502 0.552105 BFGS: 12 11:29:38 -308.391783 0.509107 BFGS: 13 11:29:38 -308.464049 0.465527 BFGS: 14 11:29:38 -308.530110 0.421384 BFGS: 15 11:29:38 -308.589804 0.376694 BFGS: 16 11:29:38 -308.642983 0.336271 BFGS: 17 11:29:38 -308.689519 0.296229 BFGS: 18 11:29:38 -308.729292 0.254318 BFGS: 19 11:29:39 -308.762192 0.210679 BFGS: 20 11:29:39 -308.788118 0.165373 BFGS: 21 11:29:39 -308.806975 0.118369 BFGS: 22 11:29:40 -308.818674 0.069460 BFGS: 23 11:29:40 -308.823144 0.019773 BFGS: 24 11:29:40 -308.823266 0.016735 BFGS: 25 11:29:40 -308.823428 0.015401 BFGS: 26 11:29:40 -308.823685 0.014943 BFGS: 27 11:29:40 -308.823865 0.019752 BFGS: 28 11:29:40 -308.823949 0.015599 BFGS: 29 11:29:41 -308.823986 0.008687 BFGS: 30 11:29:41 -308.824013 0.007493 BFGS: 31 11:29:42 -308.824028 0.006162 BFGS: 32 11:29:42 -308.824033 0.005057 BFGS: 33 11:29:43 -308.824035 0.004641 BFGS: 34 11:29:43 -308.824037 0.004442 BFGS: 35 11:29:44 -308.824039 0.004392 BFGS: 36 11:29:44 -308.824043 0.005066 BFGS: 37 11:29:45 -308.824048 0.006210 BFGS: 38 11:29:45 -308.824055 0.005802 BFGS: 39 11:29:45 -308.824064 0.003418 BFGS: 40 11:29:46 -308.824068 0.000887 BFGS: 41 11:29:46 -308.824070 0.000384 BFGS: 42 11:29:47 -308.824070 0.000179 BFGS: 43 11:29:48 -308.824070 0.000057 BFGS: 44 11:29:48 -308.824070 0.000024 BFGS: 45 11:29:48 -308.824070 0.000014 BFGS: 46 11:29:48 -308.824070 0.000009 BFGS: 47 11:29:49 -308.824070 0.000010 BFGS: 48 11:29:49 -308.824070 0.000008 BFGS: 49 11:29:49 -308.824070 0.000009 BFGS: 50 11:29:50 -308.824070 0.000007 BFGS: 51 11:29:50 -308.824070 0.000004 BFGS: 52 11:29:50 -308.824070 0.000002 BFGS: 53 11:29:51 -308.824070 0.000003 BFGS: 54 11:29:51 -308.824070 0.000002 BFGS: 55 11:29:51 -308.824070 0.000001 BFGS: 56 11:29:52 -308.824070 0.000000 BFGS: 57 11:29:52 -308.824070 0.000000 BFGS: 58 11:29:52 -308.824070 0.000000 BFGS: 59 11:29:52 -308.824070 0.000000 BFGS: 60 11:29:53 -308.824070 0.000000 BFGS: 61 11:29:53 -308.824070 0.000000 Minimization converged after 61 steps. Maximum force component: 8.225078095465873e-09 eV/Angstrom Maximum stress component: 1.7913116857653567e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995416e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.0261292073116213, 1.2634044898716935e-17, -6.69293178809055e-18], [-1.5130646036558104, 2.6207047686659304, 7.236414596009648e-16], [8.663150188685648e-17, 1.6109409207706284e-14, 59.29977963084272]]) forces = [[-2.17504887e-27 -4.04457403e-25 -1.48883392e-09] [-2.17504887e-27 -4.04457403e-25 -1.48883392e-09] [-2.17461785e-27 -4.04457863e-25 -1.48883392e-09] [ 3.29907380e-28 6.12477842e-26 2.25460447e-10] [ 3.29907380e-28 6.12477842e-26 2.25460447e-10] [ 3.29907380e-28 6.12482437e-26 2.25460447e-10] [-4.55827496e-28 -8.48621684e-26 -3.12379761e-10] [-4.55827496e-28 -8.48621684e-26 -3.12379761e-10] [-4.55827496e-28 -8.48617090e-26 -3.12379761e-10] [ 1.38962544e-27 2.58380703e-25 9.51116116e-10] [ 1.38949281e-27 2.58380703e-25 9.51116116e-10] [ 1.38949281e-27 2.58380703e-25 9.51116116e-10] [ 6.53724379e-27 1.21562172e-24 4.47478235e-09] [ 6.53724379e-27 1.21562172e-24 4.47478235e-09] [ 6.53747588e-27 1.21562149e-24 4.47478235e-09] [ 7.89576398e-27 1.46824296e-24 5.40469753e-09] [ 7.89576398e-27 1.46824296e-24 5.40469753e-09] [ 7.89573082e-27 1.46824296e-24 5.40469753e-09] [ 4.39614429e-27 8.17279101e-25 3.00846074e-09] [ 4.39826624e-27 8.17278182e-25 3.00846074e-09] [ 4.39667478e-27 8.17279101e-25 3.00846074e-09] [-3.03517000e-27 -5.64399722e-25 -2.07759196e-09] [-3.03517000e-27 -5.64399722e-25 -2.07759196e-09] [-3.03517000e-27 -5.64399722e-25 -2.07759196e-09] [ 4.53139169e-28 8.39035011e-26 3.08860146e-10] [ 4.52277126e-28 8.39051090e-26 3.08860146e-10] [ 4.52277126e-28 8.39051090e-26 3.08860146e-10] [-7.83982881e-27 -1.45784163e-24 -5.36640957e-09] [-7.83982881e-27 -1.45784163e-24 -5.36640957e-09] [-7.83969618e-27 -1.45784163e-24 -5.36640957e-09] [-1.05618109e-26 -1.96400306e-24 -7.22962257e-09] [-1.05618109e-26 -1.96400306e-24 -7.22962257e-09] [-1.05618109e-26 -1.96400306e-24 -7.22962257e-09] [ 7.42615588e-27 1.38111694e-24 5.08397423e-09] [ 7.42668637e-27 1.38111602e-24 5.08397423e-09] [ 7.42615588e-27 1.38111602e-24 5.08397423e-09] [-3.04545765e-27 -5.66709165e-25 -2.08608641e-09] [-3.04545765e-27 -5.66709165e-25 -2.08608641e-09] [-3.04545765e-27 -5.66709165e-25 -2.08608641e-09] [ 5.65134348e-27 1.05093523e-24 3.86855988e-09] [ 5.65107824e-27 1.05093592e-24 3.86855988e-09] [ 5.65107824e-27 1.05093592e-24 3.86855988e-09] [-1.20160795e-26 -2.23442903e-24 -8.22507810e-09] [-1.20160795e-26 -2.23442903e-24 -8.22507810e-09] [-1.20160795e-26 -2.23442903e-24 -8.22507810e-09] [ 5.05487457e-27 9.39970348e-25 3.46009179e-09] [ 5.05487457e-27 9.39970348e-25 3.46009179e-09] [ 5.05487457e-27 9.39970348e-25 3.46009179e-09]] stress = [ 4.72857680e-11 4.72857680e-11 1.79131169e-10 -8.42051459e-26 3.86498708e-26 2.18609524e-28] energy per atom = -6.4338347875340665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0