element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 11:36:39 -126.755555 0.248017 BFGS: 1 11:36:39 -126.759223 0.221995 BFGS: 2 11:36:39 -126.762913 0.187052 BFGS: 3 11:36:39 -126.766363 0.176063 BFGS: 4 11:36:39 -126.772981 0.252144 BFGS: 5 11:36:39 -126.778669 0.199349 BFGS: 6 11:36:39 -126.782148 0.081389 BFGS: 7 11:36:39 -126.783152 0.054748 BFGS: 8 11:36:39 -126.783372 0.029278 BFGS: 9 11:36:39 -126.783426 0.016811 BFGS: 10 11:36:39 -126.783444 0.008109 BFGS: 11 11:36:39 -126.783452 0.006498 BFGS: 12 11:36:39 -126.783456 0.005997 BFGS: 13 11:36:39 -126.783459 0.005691 BFGS: 14 11:36:39 -126.783463 0.005649 BFGS: 15 11:36:39 -126.783469 0.007294 BFGS: 16 11:36:39 -126.783476 0.006058 BFGS: 17 11:36:39 -126.783480 0.003637 BFGS: 18 11:36:39 -126.783481 0.001810 BFGS: 19 11:36:40 -126.783482 0.001836 BFGS: 20 11:36:40 -126.783482 0.001651 BFGS: 21 11:36:40 -126.783482 0.000921 BFGS: 22 11:36:40 -126.783482 0.000376 BFGS: 23 11:36:40 -126.783482 0.000107 BFGS: 24 11:36:40 -126.783482 0.000026 BFGS: 25 11:36:40 -126.783482 0.000010 BFGS: 26 11:36:40 -126.783482 0.000005 BFGS: 27 11:36:40 -126.783482 0.000007 BFGS: 28 11:36:40 -126.783482 0.000010 BFGS: 29 11:36:40 -126.783482 0.000010 BFGS: 30 11:36:40 -126.783482 0.000006 BFGS: 31 11:36:40 -126.783482 0.000003 BFGS: 32 11:36:40 -126.783482 0.000001 BFGS: 33 11:36:40 -126.783482 0.000001 BFGS: 34 11:36:40 -126.783482 0.000001 BFGS: 35 11:36:40 -126.783482 0.000001 BFGS: 36 11:36:40 -126.783482 0.000000 BFGS: 37 11:36:40 -126.783482 0.000000 BFGS: 38 11:36:40 -126.783482 0.000000 BFGS: 39 11:36:40 -126.783482 0.000000 BFGS: 40 11:36:40 -126.783482 0.000000 BFGS: 41 11:36:40 -126.783482 0.000000 BFGS: 42 11:36:40 -126.783482 0.000000 BFGS: 43 11:36:40 -126.783482 0.000000 BFGS: 44 11:36:40 -126.783482 0.000000 BFGS: 45 11:36:40 -126.783482 0.000000 BFGS: 46 11:36:40 -126.783482 0.000000 Minimization converged after 46 steps. Maximum force component: 9.5079323858549e-09 eV/Angstrom Maximum stress component: 4.226019122536643e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.94348399e-36 2.75000000e-01] [2.88351118e-36 0.00000000e+00 4.75000000e-01] [1.84258883e-36 0.00000000e+00 6.75000000e-01] [0.00000000e+00 3.61094727e-35 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [1.27382769e-37 0.00000000e+00 8.00000000e-01] [0.00000000e+00 5.24996148e-37 6.00000000e-01] [0.00000000e+00 9.71711385e-37 4.00000000e-01] [0.00000000e+00 6.89929471e-37 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 3.81630505e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.08251037907615, 3.5546770801822126e-18, -6.902580515666336e-41], [-1.541255189538075, 2.6695322957091436, -1.9658086888175316e-40], [-5.637785392888819e-40, 2.624149130050509e-38, 25.168591851415215]]) forces = [[-8.10557309e-31 7.01963221e-31 -2.66772532e-09] [-2.01297422e-49 9.36953816e-48 8.98645885e-09] [-1.62111462e-30 1.40392644e-30 -6.54759164e-09] [ 3.83746684e-51 -1.78617747e-49 -1.71314851e-10] [ 2.54852627e-51 -1.18623050e-49 -1.13773074e-10] [-4.77309410e-50 2.22167214e-48 2.13083771e-09] [-9.61239028e-50 4.47415853e-48 4.29122982e-09] [ 5.05710558e-50 -2.35386740e-48 -2.25762808e-09] [ 1.83811164e-49 -8.55562731e-48 -8.20582524e-09] [ 3.47166551e-50 -1.61591253e-48 -1.54984495e-09] [ 1.21583596e-30 -1.40392644e-30 5.44307280e-09] [ 5.18599498e-51 -2.41385992e-49 -2.31516778e-10] [-8.10557309e-31 7.01963221e-31 3.77593984e-10] [ 2.59814079e-50 -1.20932395e-48 -1.15988000e-09] [ 9.33018222e-51 -4.34280269e-49 -4.16524454e-10] [-2.12978472e-49 9.91324133e-48 9.50793239e-09] [-1.62852466e-50 7.58008911e-49 7.27017252e-10] [ 8.10557309e-31 -7.01963221e-31 -4.47327683e-09] [-1.01152942e-49 4.70823889e-48 4.51573966e-09] [ 1.83344330e-49 -8.53389818e-48 -8.18498452e-09]] stress = [ 4.22601912e-11 4.22601912e-11 1.20543225e-11 5.89044361e-48 2.05662801e-48 -1.34021536e-26] energy per atom = -6.3391741242957895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0