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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== 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 11:42:46 -126.730565 0.237972 BFGS: 1 11:42:46 -126.734366 0.180392 BFGS: 2 11:42:46 -126.736340 0.162820 BFGS: 3 11:42:46 -126.739985 0.161837 BFGS: 4 11:42:46 -126.743498 0.204092 BFGS: 5 11:42:46 -126.747807 0.159934 BFGS: 6 11:42:46 -126.750465 0.081857 BFGS: 7 11:42:46 -126.751485 0.055696 BFGS: 8 11:42:46 -126.751716 0.029766 BFGS: 9 11:42:46 -126.751777 0.017286 BFGS: 10 11:42:46 -126.751801 0.010408 BFGS: 11 11:42:46 -126.751814 0.009436 BFGS: 12 11:42:46 -126.751821 0.008664 BFGS: 13 11:42:46 -126.751828 0.008028 BFGS: 14 11:42:46 -126.751837 0.008036 BFGS: 15 11:42:46 -126.751852 0.010568 BFGS: 16 11:42:46 -126.751870 0.010398 BFGS: 17 11:42:46 -126.751885 0.007451 BFGS: 18 11:42:46 -126.751890 0.003562 BFGS: 19 11:42:46 -126.751891 0.002097 BFGS: 20 11:42:46 -126.751892 0.002020 BFGS: 21 11:42:46 -126.751892 0.001603 BFGS: 22 11:42:46 -126.751893 0.001054 BFGS: 23 11:42:46 -126.751893 0.000359 BFGS: 24 11:42:46 -126.751893 0.000068 BFGS: 25 11:42:46 -126.751893 0.000028 BFGS: 26 11:42:46 -126.751893 0.000019 BFGS: 27 11:42:46 -126.751893 0.000031 BFGS: 28 11:42:46 -126.751893 0.000038 BFGS: 29 11:42:46 -126.751893 0.000037 BFGS: 30 11:42:46 -126.751893 0.000023 BFGS: 31 11:42:46 -126.751893 0.000007 BFGS: 32 11:42:46 -126.751893 0.000005 BFGS: 33 11:42:46 -126.751893 0.000003 BFGS: 34 11:42:46 -126.751893 0.000001 BFGS: 35 11:42:46 -126.751893 0.000001 BFGS: 36 11:42:46 -126.751893 0.000001 BFGS: 37 11:42:46 -126.751893 0.000000 BFGS: 38 11:42:46 -126.751893 0.000000 BFGS: 39 11:42:46 -126.751893 0.000000 BFGS: 40 11:42:46 -126.751893 0.000000 BFGS: 41 11:42:46 -126.751893 0.000000 BFGS: 42 11:42:46 -126.751893 0.000000 BFGS: 43 11:42:46 -126.751893 0.000000 BFGS: 44 11:42:46 -126.751893 0.000000 BFGS: 45 11:42:46 -126.751893 0.000000 BFGS: 46 11:42:46 -126.751893 0.000000 BFGS: 47 11:42:46 -126.751893 0.000000 BFGS: 48 11:42:46 -126.751893 0.000000 BFGS: 49 11:42:46 -126.751893 0.000000 Minimization converged after 49 steps. Maximum force component: 9.435130178691634e-09 eV/Angstrom Maximum stress component: 5.257957645372241e-12 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 1.55515281e-38 2.75000000e-01] [2.32154983e-35 0.00000000e+00 4.75000000e-01] [0.00000000e+00 2.19407245e-36 6.75000000e-01] [6.80718371e-36 0.00000000e+00 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] [0.00000000e+00 1.24528933e-37 8.00000000e-01] [1.81811288e-36 0.00000000e+00 6.00000000e-01] [6.65807347e-39 5.92645069e-38 4.00000000e-01] [4.08660305e-36 0.00000000e+00 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 4.20334878e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0846778118417117, 1.0588640717979737e-18, -1.4182982591653155e-38], [-1.5423389059208559, 2.6714093475451173, -2.906191669108184e-38], [-1.158772781317906e-37, -3.1107826972437916e-37, 25.186288866584224]]) forces = [[-5.43058720e-48 -1.45786793e-47 1.18035512e-09] [ 2.85672770e-47 7.66902645e-47 -6.20918702e-09] [-2.69337323e-47 -7.23049330e-47 5.85413096e-09] [-1.03800536e-47 -2.78657660e-47 2.25613712e-09] [-4.35621881e-48 -1.16944843e-47 9.46837785e-10] [ 1.79093312e-47 4.80784831e-47 -3.89264916e-09] [-3.24450897e-30 2.80982719e-30 -3.56645482e-09] [-4.64470358e-48 -1.24689359e-47 1.00954085e-09] [-2.99789357e-47 -8.04799319e-47 6.51601545e-09] [ 4.26372448e-48 1.14461787e-47 -9.26733854e-10] [ 5.30094685e-48 1.42306533e-47 -1.15217738e-09] [-7.89505308e-48 -2.11946595e-47 1.71601448e-09] [-7.47308663e-48 -2.00618697e-47 1.62429875e-09] [ 1.62225449e-30 -1.40491360e-30 8.17641247e-10] [-1.62225449e-30 1.40491360e-30 9.83404807e-10] [-1.62225449e-30 1.40491360e-30 -9.43513018e-09] [-1.62225449e-30 1.40491360e-30 -2.64421092e-10] [-1.39368632e-47 -3.74141967e-47 3.02922080e-09] [ 2.26507722e-47 6.08071155e-47 -4.92321620e-09] [-2.04108971e-47 -5.47940601e-47 4.43637232e-09]] stress = [-2.42239002e-12 -2.42239002e-12 5.25795765e-12 4.01773050e-46 1.39177012e-46 3.68239090e-28] energy per atom = -6.337594632028295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0