element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:47:30 -204.825842 0.987649 BFGS: 1 12:47:30 -204.866338 0.953659 BFGS: 2 12:47:30 -204.991681 0.866600 BFGS: 3 12:47:31 -205.105112 0.816937 BFGS: 4 12:47:31 -205.211556 0.763336 BFGS: 5 12:47:32 -205.311970 0.706626 BFGS: 6 12:47:32 -205.406179 0.647503 BFGS: 7 12:47:32 -205.493643 0.586372 BFGS: 8 12:47:32 -205.573721 0.549181 BFGS: 9 12:47:32 -205.645785 0.512590 BFGS: 10 12:47:32 -205.709252 0.463646 BFGS: 11 12:47:32 -205.763596 0.404506 BFGS: 12 12:47:32 -205.808342 0.336662 BFGS: 13 12:47:32 -205.843059 0.261005 BFGS: 14 12:47:32 -205.867338 0.177754 BFGS: 15 12:47:33 -205.880775 0.086033 BFGS: 16 12:47:33 -205.883505 0.022017 BFGS: 17 12:47:33 -205.883544 0.015919 BFGS: 18 12:47:33 -205.883596 0.010423 BFGS: 19 12:47:34 -205.883600 0.010288 BFGS: 20 12:47:34 -205.883619 0.008315 BFGS: 21 12:47:35 -205.883624 0.007512 BFGS: 22 12:47:35 -205.883639 0.007227 BFGS: 23 12:47:35 -205.883655 0.007987 BFGS: 24 12:47:35 -205.883675 0.005922 BFGS: 25 12:47:35 -205.883683 0.002757 BFGS: 26 12:47:36 -205.883685 0.001269 BFGS: 27 12:47:36 -205.883685 0.000710 BFGS: 28 12:47:36 -205.883685 0.000414 BFGS: 29 12:47:37 -205.883685 0.000659 BFGS: 30 12:47:37 -205.883685 0.000816 BFGS: 31 12:47:37 -205.883685 0.000702 BFGS: 32 12:47:38 -205.883685 0.000373 BFGS: 33 12:47:38 -205.883685 0.000104 BFGS: 34 12:47:38 -205.883685 0.000014 BFGS: 35 12:47:39 -205.883685 0.000007 BFGS: 36 12:47:40 -205.883685 0.000004 BFGS: 37 12:47:41 -205.883685 0.000001 BFGS: 38 12:47:41 -205.883685 0.000000 BFGS: 39 12:47:42 -205.883685 0.000000 BFGS: 40 12:47:42 -205.883685 0.000000 BFGS: 41 12:47:42 -205.883685 0.000000 BFGS: 42 12:47:42 -205.883685 0.000000 BFGS: 43 12:47:43 -205.883685 0.000000 Minimization converged after 43 steps. Maximum force component: 6.185124190594139e-09 eV/Angstrom Maximum stress component: 4.362637075462093e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.1718725 ] [0. 0. 0.6718725 ] [0. 0. 0.2968725 ] [0. 0. 0.7968725 ] [0. 0. 0.4218725 ] [0. 0. 0.9218725 ] [0.33333333 0.66666667 0.0468725 ] [0.66666667 0.33333333 0.5468725 ] [0.33333333 0.66666667 0.6093725 ] [0.66666667 0.33333333 0.1093725 ] [0.33333333 0.66666667 0.2343725 ] [0.66666667 0.33333333 0.7343725 ] [0.33333333 0.66666667 0.8593725 ] [0.66666667 0.33333333 0.3593725 ] [0.33333333 0.66666667 0.4843725 ] [0.66666667 0.33333333 0.9843725 ] [0. 0. 0.1249975 ] [0. 0. 0.6249975 ] [0. 0. 0.2499975 ] [0. 0. 0.7499975 ] [0. 0. 0.3749975 ] [0. 0. 0.8749975 ] [0.33333333 0.66666667 0.9999975 ] [0.66666667 0.33333333 0.4999975 ] [0.33333333 0.66666667 0.5624975 ] [0.66666667 0.33333333 0.0624975 ] [0.33333333 0.66666667 0.1874975 ] [0.66666667 0.33333333 0.6874975 ] [0.33333333 0.66666667 0.8124975 ] [0.66666667 0.33333333 0.3124975 ] [0.33333333 0.66666667 0.4374975 ] [0.66666667 0.33333333 0.9374975 ]] cellpar = Cell([[3.026135526983218, 4.931197940983871e-19, -5.312753518153107e-17], [-1.513067763491609, 2.6207102416620747, -1.76286515432561e-16], [-6.951852951397961e-16, -3.064551289404451e-15, 39.53326897857426]]) forces = [[-5.74222355e-27 -2.53178922e-26 3.26600968e-10] [-5.74471022e-27 -2.53166862e-26 3.26600968e-10] [-3.37640593e-26 -1.48847809e-25 1.92015936e-09] [-3.37668444e-26 -1.48846776e-25 1.92015936e-09] [ 1.17830349e-27 5.19601148e-27 -6.70294931e-11] [ 1.17890029e-27 5.19566692e-27 -6.70294931e-11] [-5.18690135e-26 -2.28651632e-25 2.94964764e-09] [-5.18690135e-26 -2.28651632e-25 2.94964764e-09] [ 6.39268550e-26 2.81805624e-25 -3.63534380e-09] [ 6.39268550e-26 2.81805624e-25 -3.63534380e-09] [-2.02857405e-26 -8.94267741e-26 1.15361387e-09] [-2.02864865e-26 -8.94261711e-26 1.15361387e-09] [ 3.20241886e-26 1.41167687e-25 -1.82109328e-09] [ 3.20222987e-26 1.41168893e-25 -1.82109328e-09] [-8.52835353e-27 -3.75844431e-26 4.84859486e-10] [-8.52497167e-27 -3.75861659e-26 4.84859486e-10] [ 1.08763779e-25 4.79460749e-25 -6.18512419e-09] [ 1.08765470e-25 4.79459543e-25 -6.18512419e-09] [ 3.09817105e-26 1.36572409e-25 -1.76181891e-09] [ 3.09806661e-26 1.36573529e-25 -1.76181891e-09] [ 9.46509718e-26 4.17245244e-25 -5.38253953e-09] [ 9.46509718e-26 4.17245244e-25 -5.38253953e-09] [ 1.97691131e-26 8.71437052e-26 -1.12416965e-09] [ 1.97681184e-26 8.71440498e-26 -1.12416965e-09] [-4.42558536e-26 -1.95096863e-25 2.51677612e-09] [-4.42592354e-26 -1.95095140e-25 2.51677612e-09] [-7.30902066e-26 -3.22201200e-25 4.15644963e-09] [-7.30906542e-26 -3.22200941e-25 4.15644963e-09] [-5.67313234e-26 -2.50084693e-25 3.22614246e-09] [-5.67301298e-26 -2.50085382e-25 3.22614246e-09] [-5.70252590e-26 -2.51381656e-25 3.24286908e-09] [-5.70252590e-26 -2.51381656e-25 3.24286908e-09]] stress = [ 1.32272531e-11 1.32272531e-11 -4.36263708e-11 -5.19105168e-26 8.53055080e-26 2.07215940e-27] energy per atom = -6.433865163222314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0