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 14:59:40 -138.176694 108.3325 BFGS: 1 14:59:40 -161.120292 23.0606 BFGS: 2 14:59:40 -164.301843 20.9541 BFGS: 3 14:59:40 -167.378064 19.4380 BFGS: 4 14:59:40 -170.450785 18.0167 BFGS: 5 14:59:40 -173.519405 16.6893 BFGS: 6 14:59:40 -176.587803 16.5257 BFGS: 7 14:59:40 -179.647927 16.7747 BFGS: 8 14:59:40 -182.702187 17.0361 BFGS: 9 14:59:40 -185.745363 17.2177 BFGS: 10 14:59:40 -188.769994 17.3410 BFGS: 11 14:59:40 -191.773061 17.4418 BFGS: 12 14:59:40 -194.745261 17.4637 BFGS: 13 14:59:40 -197.680203 17.4370 BFGS: 14 14:59:40 -200.568563 17.3392 BFGS: 15 14:59:40 -203.402037 17.2110 BFGS: 16 14:59:40 -206.174351 16.9727 BFGS: 17 14:59:40 -208.869430 16.6539 BFGS: 18 14:59:40 -211.474648 16.2476 BFGS: 19 14:59:40 -213.976045 15.7456 BFGS: 20 14:59:40 -216.358221 15.1394 BFGS: 21 14:59:40 -218.608465 14.4529 BFGS: 22 14:59:40 -220.704620 13.6099 BFGS: 23 14:59:40 -222.625755 12.6314 BFGS: 24 14:59:40 -224.349549 11.5052 BFGS: 25 14:59:41 -225.854029 10.2573 BFGS: 26 14:59:41 -227.113606 8.7952 BFGS: 27 14:59:41 -228.096314 7.1414 BFGS: 28 14:59:41 -228.771248 7.8834 BFGS: 29 14:59:41 -229.109382 9.2380 BFGS: 30 14:59:41 -229.152346 9.8413 BFGS: 31 14:59:41 -229.160977 9.8512 BFGS: 32 14:59:41 -229.462931 9.2096 BFGS: 33 14:59:41 -229.807010 6.9145 BFGS: 34 14:59:41 -230.157972 1.7398 BFGS: 35 14:59:41 -230.260599 0.7408 BFGS: 36 14:59:41 -230.276889 0.0441 BFGS: 37 14:59:41 -230.276911 0.0015 BFGS: 38 14:59:41 -230.276911 0.0000 BFGS: 39 14:59:41 -230.276911 0.0000 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