element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:59:03 -109.155883 9.9847 BFGS: 1 16:59:03 -109.060094 11.6076 BFGS: 2 16:59:03 -109.828518 9.6478 BFGS: 3 16:59:03 -108.284217 14.0833 BFGS: 4 16:59:03 -110.296224 4.0867 BFGS: 5 16:59:03 -106.780044 18.9271 BFGS: 6 16:59:03 -110.649430 1.4258 BFGS: 7 16:59:03 -110.372259 6.6678 BFGS: 8 16:59:03 -110.747166 1.2429 BFGS: 9 16:59:03 -110.808151 1.1078 BFGS: 10 16:59:03 -110.900355 0.9500 BFGS: 11 16:59:03 -110.979150 0.7900 BFGS: 12 16:59:03 -111.044407 0.6408 BFGS: 13 16:59:03 -111.095746 0.4960 BFGS: 14 16:59:03 -111.133177 0.3559 BFGS: 15 16:59:03 -111.156985 0.2198 BFGS: 16 16:59:03 -111.167659 0.0880 BFGS: 17 16:59:03 -111.168535 0.0501 BFGS: 18 16:59:03 -111.168691 0.0507 BFGS: 19 16:59:03 -111.169312 0.0417 BFGS: 20 16:59:03 -111.169510 0.0315 BFGS: 21 16:59:03 -111.169638 0.0253 BFGS: 22 16:59:03 -111.169760 0.0273 BFGS: 23 16:59:03 -111.169983 0.0409 BFGS: 24 16:59:03 -111.170203 0.0455 BFGS: 25 16:59:03 -111.170315 0.0250 BFGS: 26 16:59:03 -111.170336 0.0079 BFGS: 27 16:59:03 -111.170338 0.0058 BFGS: 28 16:59:03 -111.170339 0.0047 BFGS: 29 16:59:03 -111.170342 0.0077 BFGS: 30 16:59:03 -111.170347 0.0107 BFGS: 31 16:59:03 -111.170351 0.0086 BFGS: 32 16:59:03 -111.170352 0.0033 BFGS: 33 16:59:03 -111.170353 0.0005 BFGS: 34 16:59:03 -111.170353 0.0000 BFGS: 35 16:59:03 -111.170353 0.0000 BFGS: 36 16:59:03 -111.170353 0.0000 BFGS: 37 16:59:03 -111.170353 0.0000 BFGS: 38 16:59:03 -111.170353 0.0000 BFGS: 39 16:59:03 -111.170353 0.0000 BFGS: 40 16:59:03 -111.170353 0.0000 BFGS: 41 16:59:03 -111.170353 0.0000 Minimization converged after 41 steps. Maximum force component: 7.77743680568932e-09 eV/Angstrom Maximum stress component: 3.7139145840534543e-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'] basis = [[0.80411647 0.25 0.07820926] [0.69588353 0.75 0.57820926] [0.19588353 0.75 0.92179074] [0.30411647 0.25 0.42179074] [0.18860129 0.25 0.70202744] [0.31139871 0.75 0.20202744] [0.81139871 0.75 0.29797256] [0.68860129 0.25 0.79797256] [0.52427496 0.25 0.90998129] [0.97572504 0.75 0.40998129] [0.47572504 0.75 0.09001871] [0.02427496 0.25 0.59001871] [0.4632067 0.25 0.56651598] [0.0367933 0.75 0.06651598] [0.5367933 0.75 0.43348402] [0.9632067 0.25 0.93348402]] cellpar = Cell([[9.257689392006625, -4.3288203547385834e-35, 0.0], [5.851473266423409e-35, 2.5753987444996738, 0.0], [0.0, 0.0, 4.301407791897487]]) forces = [[ 6.19580109e-09 4.06326277e-30 4.82223539e-10] [-6.19580109e-09 2.03163138e-30 4.82223539e-10] [-6.19580109e-09 3.04744708e-30 -4.82223539e-10] [ 6.19580109e-09 -1.01581569e-30 -4.82223539e-10] [ 7.77743681e-09 1.01581569e-30 -3.76672227e-09] [-7.77743681e-09 -1.01581569e-30 -3.76672227e-09] [-7.77743681e-09 -1.01581569e-30 3.76672227e-09] [ 7.77743681e-09 4.06326277e-30 3.76672227e-09] [ 7.74688225e-09 -4.06326277e-30 2.96767888e-09] [-7.74688225e-09 2.03163138e-30 2.96767888e-09] [-7.74688225e-09 8.12652554e-30 -2.96767888e-09] [ 7.74688225e-09 -2.03163138e-30 -2.96767888e-09] [ 1.87435889e-09 -8.76434991e-45 2.16867807e-09] [-1.87435889e-09 -4.06326277e-30 2.16867807e-09] [-1.87435889e-09 8.76434991e-45 -2.16867807e-09] [ 1.87435889e-09 4.06326277e-30 -2.16867807e-09]] stress = [ 3.71391458e-10 2.37638744e-10 -1.57406433e-10 0.00000000e+00 0.00000000e+00 3.30866920e-32] energy per atom = -6.948147033050349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0