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 17:32:47 -92.586313 4.853631 BFGS: 1 17:32:47 -96.402012 7.340047 BFGS: 2 17:32:47 -100.009277 4.727015 BFGS: 3 17:32:47 -100.483338 6.286462 BFGS: 4 17:32:47 -101.507713 3.840767 BFGS: 5 17:32:47 -102.001871 2.782944 BFGS: 6 17:32:47 -102.371561 2.485560 BFGS: 7 17:32:47 -102.738308 2.416602 BFGS: 8 17:32:47 -103.106413 2.705814 BFGS: 9 17:32:47 -103.473674 2.855855 BFGS: 10 17:32:48 -103.836949 2.910333 BFGS: 11 17:32:48 -104.193218 2.897402 BFGS: 12 17:32:48 -104.539895 2.836756 BFGS: 13 17:32:48 -104.874931 2.742699 BFGS: 14 17:32:49 -105.196814 2.625749 BFGS: 15 17:32:49 -105.504506 2.493645 BFGS: 16 17:32:50 -105.797359 2.352057 BFGS: 17 17:32:50 -106.075031 2.205120 BFGS: 18 17:32:50 -106.337412 2.055835 BFGS: 19 17:32:50 -106.584559 1.906374 BFGS: 20 17:32:51 -106.816649 1.758305 BFGS: 21 17:32:51 -107.033950 1.612766 BFGS: 22 17:32:51 -107.236789 1.470581 BFGS: 23 17:32:52 -107.425539 1.332358 BFGS: 24 17:32:52 -107.600607 1.261481 BFGS: 25 17:32:53 -107.762424 1.283337 BFGS: 26 17:32:53 -107.911442 1.303979 BFGS: 27 17:32:53 -108.048130 1.323333 BFGS: 28 17:32:53 -108.172974 1.341314 BFGS: 29 17:32:53 -108.286475 1.357821 BFGS: 30 17:32:53 -108.389150 1.372737 BFGS: 31 17:32:53 -108.481531 1.385930 BFGS: 32 17:32:53 -108.564167 1.397245 BFGS: 33 17:32:53 -108.637620 1.406510 BFGS: 34 17:32:53 -108.702470 1.413531 BFGS: 35 17:32:54 -108.759301 1.418089 BFGS: 36 17:32:54 -108.808704 1.419946 BFGS: 37 17:32:54 -108.851262 1.418841 BFGS: 38 17:32:55 -108.887534 1.414495 BFGS: 39 17:32:55 -108.918044 1.406613 BFGS: 40 17:32:55 -108.943252 1.394882 BFGS: 41 17:32:55 -108.963551 1.378957 BFGS: 42 17:32:55 -108.979263 1.358407 BFGS: 43 17:32:55 -108.990695 1.332514 BFGS: 44 17:32:55 -108.997096 1.309493 BFGS: 45 17:32:56 -109.001122 1.288262 BFGS: 46 17:32:56 -109.004008 1.273425 BFGS: 47 17:32:56 -109.006674 1.262004 BFGS: 48 17:32:56 -109.008167 1.260136 BFGS: 49 17:32:56 -109.009066 1.261826 BFGS: 50 17:32:56 -109.009423 1.263549 BFGS: 51 17:32:57 -109.009706 1.266284 BFGS: 52 17:32:57 -109.009827 1.266910 BFGS: 53 17:32:57 -109.010833 1.294983 BFGS: 54 17:32:57 -109.012793 1.339997 BFGS: 55 17:32:57 -109.018580 1.418682 BFGS: 56 17:32:57 -109.032861 1.528675 BFGS: 57 17:32:57 -109.061820 1.638359 BFGS: 58 17:32:57 -109.110766 1.717630 BFGS: 59 17:32:57 -109.189355 1.752587 BFGS: 60 17:32:57 -109.312631 1.714736 BFGS: 61 17:32:57 -109.513890 1.514052 BFGS: 62 17:32:57 -109.733238 1.026105 BFGS: 63 17:32:57 -109.827004 0.505553 BFGS: 64 17:32:58 -109.850631 0.239508 BFGS: 65 17:32:58 -109.861107 0.042712 BFGS: 66 17:32:58 -109.862671 0.012547 BFGS: 67 17:32:58 -109.862721 0.004491 BFGS: 68 17:32:58 -109.862723 0.000401 BFGS: 69 17:32:58 -109.862723 0.000036 BFGS: 70 17:32:58 -109.862723 0.000005 BFGS: 71 17:32:58 -109.862723 0.000000 BFGS: 72 17:32:58 -109.862723 0.000000 BFGS: 73 17:32:58 -109.862723 0.000000 Minimization converged after 73 steps. Maximum force component: 4.660969550133548e-10 eV/Angstrom Maximum stress component: 4.9710764118356586e-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([[5.733862682663981, -4.3304056904034656e-32, -4.4552138407254865e-33], [-6.0154745943152515e-33, 5.733862682663981, 5.589090042986628e-18], [5.6324087612104094e-33, 5.5890900429866424e-18, 5.733862682663981]]) forces = [[-1.49541328e-10 -1.49541328e-10 -1.49541328e-10] [ 1.49541328e-10 1.49541328e-10 -1.49541328e-10] [ 1.49541328e-10 -1.49541328e-10 1.49541328e-10] [-1.49541328e-10 1.49541328e-10 1.49541328e-10] [-1.49541328e-10 -1.49541328e-10 1.49541328e-10] [ 1.49541328e-10 1.49541328e-10 1.49541328e-10] [-1.49541328e-10 1.49541328e-10 -1.49541328e-10] [ 1.49541328e-10 -1.49541328e-10 -1.49541328e-10] [ 1.82577895e-31 4.66096955e-10 4.66096955e-10] [-4.71168761e-32 -4.66096955e-10 4.66096955e-10] [ 4.71168761e-32 4.66096955e-10 -4.66096955e-10] [-1.50921244e-32 -4.66096955e-10 -4.66096955e-10] [ 4.66096955e-10 4.54446400e-28 4.66096955e-10] [ 4.66096955e-10 -4.54446400e-28 -4.66096955e-10] [-4.66096955e-10 4.54281491e-28 4.66096955e-10] [-4.66096955e-10 -4.54422842e-28 -4.66096955e-10] [ 4.66096955e-10 4.66096955e-10 4.54517075e-28] [-4.66096955e-10 4.66096955e-10 4.54234374e-28] [ 4.66096955e-10 -4.66096955e-10 -4.54352166e-28] [-4.66096955e-10 -4.66096955e-10 -4.54469958e-28]] stress = [-4.97107641e-11 -4.97107641e-11 -4.97107641e-11 5.35252381e-28 6.66030443e-59 -2.69415721e-60] energy per atom = -5.493136144491155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0