element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 14:18:55 -92.586313 4.8536 BFGS: 1 14:18:55 -96.402012 7.3400 BFGS: 2 14:18:55 -100.009277 4.7270 BFGS: 3 14:18:55 -100.483338 6.2865 BFGS: 4 14:18:55 -101.507713 3.8408 BFGS: 5 14:18:55 -102.001871 2.7829 BFGS: 6 14:18:55 -102.371561 2.4856 BFGS: 7 14:18:55 -102.738308 2.4166 BFGS: 8 14:18:55 -103.106413 2.7058 BFGS: 9 14:18:55 -103.473674 2.8559 BFGS: 10 14:18:55 -103.836949 2.9103 BFGS: 11 14:18:55 -104.193218 2.8974 BFGS: 12 14:18:55 -104.539895 2.8368 BFGS: 13 14:18:55 -104.874931 2.7427 BFGS: 14 14:18:55 -105.196814 2.6257 BFGS: 15 14:18:55 -105.504506 2.4936 BFGS: 16 14:18:55 -105.797359 2.3521 BFGS: 17 14:18:55 -106.075031 2.2051 BFGS: 18 14:18:55 -106.337412 2.0558 BFGS: 19 14:18:55 -106.584559 1.9064 BFGS: 20 14:18:55 -106.816649 1.7583 BFGS: 21 14:18:55 -107.033950 1.6128 BFGS: 22 14:18:55 -107.236789 1.4706 BFGS: 23 14:18:55 -107.425539 1.3324 BFGS: 24 14:18:55 -107.600607 1.2615 BFGS: 25 14:18:55 -107.762424 1.2833 BFGS: 26 14:18:55 -107.911442 1.3040 BFGS: 27 14:18:55 -108.048130 1.3233 BFGS: 28 14:18:55 -108.172974 1.3413 BFGS: 29 14:18:55 -108.286475 1.3578 BFGS: 30 14:18:55 -108.389150 1.3727 BFGS: 31 14:18:55 -108.481531 1.3859 BFGS: 32 14:18:56 -108.564167 1.3972 BFGS: 33 14:18:56 -108.637620 1.4065 BFGS: 34 14:18:56 -108.702470 1.4135 BFGS: 35 14:18:56 -108.759301 1.4181 BFGS: 36 14:18:56 -108.808704 1.4199 BFGS: 37 14:18:56 -108.851262 1.4188 BFGS: 38 14:18:56 -108.887534 1.4145 BFGS: 39 14:18:56 -108.918044 1.4066 BFGS: 40 14:18:56 -108.943252 1.3949 BFGS: 41 14:18:56 -108.963551 1.3790 BFGS: 42 14:18:56 -108.979263 1.3584 BFGS: 43 14:18:56 -108.990695 1.3325 BFGS: 44 14:18:56 -108.997096 1.3095 BFGS: 45 14:18:56 -109.001122 1.2883 BFGS: 46 14:18:56 -109.004008 1.2734 BFGS: 47 14:18:56 -109.006674 1.2620 BFGS: 48 14:18:56 -109.008167 1.2601 BFGS: 49 14:18:56 -109.009066 1.2618 BFGS: 50 14:18:56 -109.009423 1.2635 BFGS: 51 14:18:56 -109.009706 1.2663 BFGS: 52 14:18:56 -109.009827 1.2669 BFGS: 53 14:18:56 -109.010833 1.2950 BFGS: 54 14:18:56 -109.012793 1.3400 BFGS: 55 14:18:56 -109.018580 1.4187 BFGS: 56 14:18:56 -109.032861 1.5287 BFGS: 57 14:18:56 -109.061820 1.6384 BFGS: 58 14:18:56 -109.110766 1.7176 BFGS: 59 14:18:56 -109.189355 1.7526 BFGS: 60 14:18:56 -109.312631 1.7147 BFGS: 61 14:18:56 -109.513890 1.5141 BFGS: 62 14:18:56 -109.733238 1.0261 BFGS: 63 14:18:56 -109.827004 0.5056 BFGS: 64 14:18:56 -109.850631 0.2395 BFGS: 65 14:18:56 -109.861107 0.0427 BFGS: 66 14:18:56 -109.862671 0.0125 BFGS: 67 14:18:56 -109.862721 0.0045 BFGS: 68 14:18:56 -109.862723 0.0004 BFGS: 69 14:18:56 -109.862723 0.0000 BFGS: 70 14:18:56 -109.862723 0.0000 BFGS: 71 14:18:56 -109.862723 0.0000 BFGS: 72 14:18:56 -109.862723 0.0000 BFGS: 73 14:18:56 -109.862723 0.0000 Minimization converged after 73 steps. Maximum force component: 4.6623037143941e-10 eV/Angstrom Maximum stress component: 4.971623243835025e-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', 'C', 'C', 'C', 'C'] basis = [[0.26825488 0.26825488 0.26825488] [0.73174512 0.73174512 0.26825488] [0.73174512 0.26825488 0.73174512] [0.26825488 0.73174512 0.73174512] [0.26825488 0.26825488 0.73174512] [0.73174512 0.73174512 0.73174512] [0.26825488 0.73174512 0.26825488] [0.73174512 0.26825488 0.26825488] [0.5 0.15355699 0.15355699] [0.5 0.84644301 0.15355699] [0.5 0.15355699 0.84644301] [0.5 0.84644301 0.84644301] [0.15355699 0.5 0.15355699] [0.15355699 0.5 0.84644301] [0.84644301 0.5 0.15355699] [0.84644301 0.5 0.84644301] [0.15355699 0.15355699 0.5 ] [0.84644301 0.15355699 0.5 ] [0.15355699 0.84644301 0.5 ] [0.84644301 0.84644301 0.5 ]] cellpar = Cell([[5.733862682663979, -3.917068720872152e-32, -2.4653677894811796e-32], [7.10602667069482e-33, 5.733862682663979, 4.106380082458533e-18], [2.4768766180069694e-32, 4.106380082458454e-18, 5.733862682663979]]) forces = [[-1.49544416e-10 -1.49544416e-10 -1.49544416e-10] [ 1.49544416e-10 1.49544416e-10 -1.49544416e-10] [ 1.49544416e-10 -1.49544416e-10 1.49544416e-10] [-1.49544416e-10 1.49544416e-10 1.49544416e-10] [-1.49544416e-10 -1.49544416e-10 1.49544416e-10] [ 1.49544416e-10 1.49544416e-10 1.49544416e-10] [-1.49544416e-10 1.49544416e-10 -1.49544416e-10] [ 1.49544416e-10 -1.49544416e-10 -1.49544416e-10] [ 2.59179498e-42 4.66230371e-10 4.66230371e-10] [ 1.43618814e-42 -4.66230371e-10 4.66230371e-10] [-1.88467504e-31 4.66230371e-10 -4.66230371e-10] [-2.59179498e-42 -4.66230371e-10 -4.66230371e-10] [ 4.66230371e-10 3.33896924e-28 4.66230371e-10] [ 4.66230371e-10 -3.33896924e-28 -4.66230371e-10] [-4.66230371e-10 3.33802690e-28 4.66230371e-10] [-4.66230371e-10 -3.33896924e-28 -4.66230371e-10] [ 4.66230371e-10 4.66230371e-10 3.33896924e-28] [-4.66230371e-10 4.66230371e-10 3.33896924e-28] [ 4.66230371e-10 -4.66230371e-10 -3.33991158e-28] [-4.66230371e-10 -4.66230371e-10 -3.33896924e-28]] stress = [-4.97162324e-11 -4.97162324e-11 -4.97162324e-11 6.64571171e-29 -1.99951475e-33 9.92965103e-52] energy per atom = -5.493136144491156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0