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_MEAM_Wagner_2007_SiC__SM_264944083668_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 12:47:29 -205.795224 0.393595 BFGS: 1 12:47:29 -205.799953 0.232935 BFGS: 2 12:47:29 -205.805344 0.193548 BFGS: 3 12:47:29 -205.807276 0.202374 BFGS: 4 12:47:29 -205.814071 0.202572 BFGS: 5 12:47:29 -205.820082 0.219840 BFGS: 6 12:47:29 -205.829541 0.202781 BFGS: 7 12:47:30 -205.836468 0.141569 BFGS: 8 12:47:30 -205.839268 0.064761 BFGS: 9 12:47:30 -205.839722 0.036798 BFGS: 10 12:47:30 -205.839822 0.026334 BFGS: 11 12:47:30 -205.839888 0.014642 BFGS: 12 12:47:31 -205.839931 0.012303 BFGS: 13 12:47:31 -205.839939 0.007933 BFGS: 14 12:47:32 -205.839942 0.006826 BFGS: 15 12:47:32 -205.839946 0.005660 BFGS: 16 12:47:33 -205.839956 0.009805 BFGS: 17 12:47:33 -205.839972 0.012666 BFGS: 18 12:47:34 -205.839989 0.010998 BFGS: 19 12:47:35 -205.839997 0.004334 BFGS: 20 12:47:35 -205.839998 0.001511 BFGS: 21 12:47:36 -205.839998 0.001671 BFGS: 22 12:47:36 -205.839999 0.001536 BFGS: 23 12:47:37 -205.839999 0.001636 BFGS: 24 12:47:37 -205.840000 0.001100 BFGS: 25 12:47:38 -205.840000 0.000364 BFGS: 26 12:47:38 -205.840000 0.000109 BFGS: 27 12:47:38 -205.840000 0.000049 BFGS: 28 12:47:38 -205.840000 0.000020 BFGS: 29 12:47:38 -205.840000 0.000009 BFGS: 30 12:47:39 -205.840000 0.000005 BFGS: 31 12:47:39 -205.840000 0.000004 BFGS: 32 12:47:39 -205.840000 0.000002 BFGS: 33 12:47:39 -205.840000 0.000001 BFGS: 34 12:47:40 -205.840000 0.000000 BFGS: 35 12:47:40 -205.840000 0.000000 BFGS: 36 12:47:40 -205.840000 0.000000 BFGS: 37 12:47:40 -205.840000 0.000000 Minimization converged after 37 steps. Maximum force component: 5.944471692664876e-09 eV/Angstrom Maximum stress component: 1.1741222244240234e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.85441209e-35 1.71872501e-01] [3.17971171e-35 0.00000000e+00 6.71872501e-01] [0.00000000e+00 1.02142690e-35 2.96872501e-01] [0.00000000e+00 1.11029743e-35 7.96872501e-01] [6.19927307e-36 4.70508863e-36 4.21872501e-01] [0.00000000e+00 1.78080626e-35 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 3.91935229e-36 1.24997501e-01] [8.02930954e-36 0.00000000e+00 6.24997501e-01] [5.36261993e-36 0.00000000e+00 2.49997501e-01] [0.00000000e+00 4.41268768e-36 7.49997501e-01] [0.00000000e+00 0.00000000e+00 3.74997501e-01] [1.93973867e-36 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.082764488521713, 2.6037674935465847e-18, 8.072286960319023e-29], [-1.5413822442608565, 2.6697523609443454, 1.6144573914723673e-28], [1.0547704492050626e-27, 3.0448600036353884e-27, 40.27306663464464]]) forces = [[ 1.62124824e-30 -4.97309640e-38 -6.57770283e-10] [-4.05312081e-31 7.02021038e-31 -6.57770283e-10] [-1.01328009e-30 3.51010750e-31 2.72847867e-09] [ 2.43187246e-30 -1.40404197e-30 2.72847867e-09] [ 8.10624184e-31 1.40404234e-30 2.13495555e-09] [-3.64780852e-30 1.40404234e-30 2.13495555e-09] [-2.02656032e-30 7.02021092e-31 5.08492137e-11] [ 2.02656032e-30 -7.02021084e-31 5.08492137e-11] [-8.10624103e-31 7.20433460e-38 9.52886658e-10] [-6.07968071e-31 1.05303170e-30 9.52886658e-10] [ 1.55688494e-37 4.49433967e-37 5.94447169e-09] [-3.03983892e-31 4.49433967e-37 5.94447169e-09] [-4.05312030e-31 -7.02020990e-31 1.29778843e-09] [-4.05312030e-31 -7.02020990e-31 1.29778843e-09] [-1.01328011e-30 3.51010677e-31 1.75960002e-09] [ 1.21593624e-30 -7.02020955e-31 1.75960002e-09] [ 7.09296031e-31 -1.75505506e-31 -3.09191073e-09] [-8.10624209e-31 -2.33765047e-37 -3.09191073e-09] [-6.08981489e-38 -1.75797813e-37 -2.32520281e-09] [-3.03984109e-31 -1.75797813e-37 -2.32520281e-09] [-4.28688461e-38 7.02020964e-31 -1.63681102e-09] [ 8.10624085e-31 -1.23751699e-37 -1.63681102e-09] [-1.11279826e-37 -3.21237187e-37 -4.24886748e-09] [-1.11279826e-37 -3.21237187e-37 -4.24886748e-09] [-4.05312019e-31 7.02021220e-31 1.74052939e-09] [ 8.10624174e-31 1.31593364e-37 1.74052939e-09] [-4.05312152e-31 7.02020836e-31 -3.33926042e-09] [-1.51992033e-30 1.75505020e-31 -3.33926042e-09] [ 4.05312046e-31 7.02021034e-31 -7.09243220e-10] [ 6.07968078e-31 -7.02021142e-31 -7.09243220e-10] [ 1.62124824e-30 -4.54005435e-38 -6.00493655e-10] [-2.02656048e-31 3.51010499e-31 -6.00493655e-10]] stress = [ 1.20182428e-11 1.20182428e-11 -1.17412222e-10 9.52118702e-34 -9.40971066e-34 -3.87979103e-27] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0