element(s): ['C', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7882', '0.41797522'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.41797522 0.41797522 0.41797522] [0. 0. 0. ]] spacegroup = 205 cell = [[4.7882, 0, 0], [0, 4.7882, 0], [0, 0, 4.7882]] ========================================= Step Time Energy fmax BFGS: 0 17:00:03 -138.176694 108.332459 BFGS: 1 17:00:04 -161.120292 23.060607 BFGS: 2 17:00:04 -164.301843 20.954055 BFGS: 3 17:00:04 -167.378064 19.437962 BFGS: 4 17:00:05 -170.450785 18.016653 BFGS: 5 17:00:05 -173.519405 16.689329 BFGS: 6 17:00:05 -176.587803 16.525653 BFGS: 7 17:00:06 -179.647927 16.774686 BFGS: 8 17:00:06 -182.702187 17.036147 BFGS: 9 17:00:06 -185.745363 17.217669 BFGS: 10 17:00:07 -188.769994 17.340995 BFGS: 11 17:00:07 -191.773061 17.441758 BFGS: 12 17:00:07 -194.745261 17.463663 BFGS: 13 17:00:08 -197.680203 17.436967 BFGS: 14 17:00:08 -200.568563 17.339186 BFGS: 15 17:00:08 -203.402037 17.210988 BFGS: 16 17:00:09 -206.174351 16.972665 BFGS: 17 17:00:09 -208.869430 16.653932 BFGS: 18 17:00:10 -211.474648 16.247556 BFGS: 19 17:00:10 -213.976045 15.745605 BFGS: 20 17:00:10 -216.358221 15.139396 BFGS: 21 17:00:11 -218.608465 14.452924 BFGS: 22 17:00:11 -220.704620 13.609885 BFGS: 23 17:00:11 -222.625755 12.631434 BFGS: 24 17:00:12 -224.349549 11.505222 BFGS: 25 17:00:12 -225.854029 10.257253 BFGS: 26 17:00:13 -227.113606 8.795213 BFGS: 27 17:00:13 -228.096314 7.141428 BFGS: 28 17:00:14 -228.771248 7.883433 BFGS: 29 17:00:14 -229.109382 9.237982 BFGS: 30 17:00:15 -229.152346 9.841319 BFGS: 31 17:00:15 -229.160977 9.851247 BFGS: 32 17:00:16 -229.462931 9.209619 BFGS: 33 17:00:16 -229.807010 6.914481 BFGS: 34 17:00:16 -230.157972 1.739772 BFGS: 35 17:00:17 -230.260599 0.740830 BFGS: 36 17:00:17 -230.276889 0.044121 BFGS: 37 17:00:17 -230.276911 0.001504 BFGS: 38 17:00:18 -230.276911 0.000003 BFGS: 39 17:00:18 -230.276911 0.000000 Minimization converged after 39 steps. Maximum force component: 2.0007499361418809e-10 eV/Angstrom Maximum stress component: 3.435471189825059e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.39865001 0.39865001 0.39865001] [0.10134999 0.60134999 0.89865001] [0.60134999 0.89865001 0.10134999] [0.89865001 0.10134999 0.60134999] [0.60134999 0.60134999 0.60134999] [0.89865001 0.39865001 0.10134999] [0.39865001 0.10134999 0.89865001] [0.10134999 0.89865001 0.39865001] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[4.204645683151452, 4.40968095697461e-37, 0.0], [-5.2443838136063773e-36, 4.204645683151452, 0.0], [0.0, 0.0, 4.204645683151452]]) forces = [[ 2.00074994e-10 2.00074994e-10 2.00074994e-10] [-2.00074994e-10 -2.00074994e-10 2.00074994e-10] [-2.00074994e-10 2.00074994e-10 -2.00074994e-10] [ 2.00074994e-10 -2.00074994e-10 -2.00074994e-10] [-2.00074994e-10 -2.00074994e-10 -2.00074994e-10] [ 2.00074994e-10 2.00074994e-10 -2.00074994e-10] [ 2.00074994e-10 -2.00074994e-10 2.00074994e-10] [-2.00074994e-10 2.00074994e-10 2.00074994e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.43547119e-11 -3.43547119e-11 -3.43547119e-11 0.00000000e+00 0.00000000e+00 1.33475455e-64] energy per atom = -19.189742610379927 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0