element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 15:03:51 -267.688736 24.373861 BFGS: 1 15:03:51 -271.357405 24.539916 BFGS: 2 15:03:51 -275.050141 24.694588 BFGS: 3 15:03:51 -278.765161 24.836848 BFGS: 4 15:03:51 -282.500521 24.965600 BFGS: 5 15:03:51 -286.254107 25.079676 BFGS: 6 15:03:51 -290.023628 25.177834 BFGS: 7 15:03:51 -293.806596 25.258750 BFGS: 8 15:03:51 -297.600320 25.321015 BFGS: 9 15:03:51 -301.401893 25.363132 BFGS: 10 15:03:51 -305.208173 25.383506 BFGS: 11 15:03:51 -309.015773 25.380441 BFGS: 12 15:03:51 -312.821043 25.352131 BFGS: 13 15:03:52 -316.620054 25.296659 BFGS: 14 15:03:52 -320.414160 25.290732 BFGS: 15 15:03:52 -324.199608 25.176502 BFGS: 16 15:03:52 -327.965429 25.028637 BFGS: 17 15:03:52 -331.706395 24.844682 BFGS: 18 15:03:52 -335.416899 24.622028 BFGS: 19 15:03:52 -339.090930 24.357901 BFGS: 20 15:03:52 -342.722049 24.049351 BFGS: 21 15:03:52 -346.303358 23.693244 BFGS: 22 15:03:52 -349.827478 23.286244 BFGS: 23 15:03:52 -353.286510 22.824806 BFGS: 24 15:03:52 -356.672010 22.305163 BFGS: 25 15:03:52 -359.974949 21.723308 BFGS: 26 15:03:52 -363.185679 21.074980 BFGS: 27 15:03:52 -366.304379 20.520050 BFGS: 28 15:03:52 -369.324027 19.728885 BFGS: 29 15:03:52 -372.219004 18.856896 BFGS: 30 15:03:52 -374.976783 17.898642 BFGS: 31 15:03:53 -377.583994 16.848338 BFGS: 32 15:03:53 -380.026375 15.699834 BFGS: 33 15:03:53 -382.288708 14.446590 BFGS: 34 15:03:53 -384.354768 13.081648 BFGS: 35 15:03:53 -386.207249 11.597611 BFGS: 36 15:03:53 -387.827704 9.986611 BFGS: 37 15:03:53 -389.196466 8.240279 BFGS: 38 15:03:53 -390.292576 6.349713 BFGS: 39 15:03:53 -391.129001 4.565353 BFGS: 40 15:03:53 -391.650803 2.363865 BFGS: 41 15:03:53 -391.829446 0.011933 BFGS: 42 15:03:53 -391.829450 0.000454 BFGS: 43 15:03:53 -391.829450 0.000000 BFGS: 44 15:03:53 -391.829450 0.000000 Minimization converged after 44 steps. Maximum force component: 5.69486503063546e-29 eV/Angstrom Maximum stress component: 6.983885478127608e-14 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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[4.205300431633278, 4.6904757670399064e-33, 2.549330646079565e-34], [3.2946130477439205e-33, 4.205300431633278, -5.3080548551997605e-17], [-1.812579751990833e-33, -5.3080548551997605e-17, 4.205300431633278]]) forces = [[ 4.83787078e-30 3.59384686e-30 6.63479421e-30] [ 8.01704300e-30 -9.95219132e-30 2.62627271e-30] [-2.87507749e-29 1.54811865e-29 -8.84639228e-30] [ 1.10579904e-29 -1.34078133e-29 -1.72781099e-29] [-1.65869855e-29 2.57098276e-29 2.87507749e-29] [ 5.69486503e-29 -2.32217797e-29 4.83787078e-30] [-8.84639228e-30 2.21159807e-30 6.63479421e-30] [ 1.54811865e-29 -7.74059325e-30 3.59384686e-30] [-1.54811865e-29 1.23020143e-29 1.82456841e-29] [ 6.08189469e-30 1.83839090e-29 -1.82456841e-29] [ 8.84639228e-30 -1.54811865e-29 6.63479421e-30] [-2.62627271e-30 -7.46414349e-30 5.19725546e-29] [ 3.87029662e-30 -3.04094735e-30 2.76449759e-30] [-2.37746793e-29 7.46414349e-30 2.43275788e-29] [-1.05050908e-29 -4.97609566e-30 1.03668660e-29] [ 1.76927846e-29 -4.42319614e-30 6.63479421e-30]] stress = [-6.98388548e-14 -6.98388548e-14 -6.98388548e-14 -3.92484963e-31 4.64659847e-34 -2.78372353e-50] energy per atom = -24.489340653055503 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0