element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 10:41:47 114.070110 164.287479 BFGS: 1 10:41:47 92.593593 124.432567 BFGS: 2 10:41:47 76.205203 95.498612 BFGS: 3 10:41:47 63.513432 74.856988 BFGS: 4 10:41:47 53.464881 59.769765 BFGS: 5 10:41:47 45.409945 48.083332 BFGS: 6 10:41:47 38.884700 39.232405 BFGS: 7 10:41:47 33.534511 32.413816 BFGS: 8 10:41:47 29.094621 27.091417 BFGS: 9 10:41:47 25.348402 22.976746 BFGS: 10 10:41:47 22.162359 19.638373 BFGS: 11 10:41:47 19.431812 16.839065 BFGS: 12 10:41:47 17.091755 14.418223 BFGS: 13 10:41:47 15.091015 12.304540 BFGS: 14 10:41:47 13.387061 10.498717 BFGS: 15 10:41:47 11.915310 9.151695 BFGS: 16 10:41:47 10.634106 7.953788 BFGS: 17 10:41:47 9.522875 6.881999 BFGS: 18 10:41:47 8.546654 6.161610 BFGS: 19 10:41:47 7.670823 5.526939 BFGS: 20 10:41:47 6.885561 4.952566 BFGS: 21 10:41:47 6.182440 4.430502 BFGS: 22 10:41:47 5.552838 3.984131 BFGS: 23 10:41:47 4.984641 3.597458 BFGS: 24 10:41:47 4.472015 3.242517 BFGS: 25 10:41:47 4.010477 2.915750 BFGS: 26 10:41:47 3.596034 2.614128 BFGS: 27 10:41:47 3.225112 2.335051 BFGS: 28 10:41:47 2.894402 2.084798 BFGS: 29 10:41:47 2.596022 1.895893 BFGS: 30 10:41:47 2.324980 1.720084 BFGS: 31 10:41:47 2.079403 1.556165 BFGS: 32 10:41:47 1.857589 1.403073 BFGS: 33 10:41:47 1.657986 1.259871 BFGS: 34 10:41:47 1.479175 1.125727 BFGS: 35 10:41:47 1.319852 0.999900 BFGS: 36 10:41:47 1.178822 0.881726 BFGS: 37 10:41:47 1.054982 0.770609 BFGS: 38 10:41:47 0.947314 0.666013 BFGS: 39 10:41:47 0.854212 0.589156 BFGS: 40 10:41:47 0.768999 0.547412 BFGS: 41 10:41:47 0.689873 0.507968 BFGS: 42 10:41:47 0.616502 0.470661 BFGS: 43 10:41:47 0.548576 0.435338 BFGS: 44 10:41:47 0.485808 0.401863 BFGS: 45 10:41:47 0.427931 0.370113 BFGS: 46 10:41:47 0.374694 0.339971 BFGS: 47 10:41:47 0.325864 0.311336 BFGS: 48 10:41:47 0.281223 0.284110 BFGS: 49 10:41:47 0.240565 0.258205 BFGS: 50 10:41:47 0.203699 0.233542 BFGS: 51 10:41:47 0.170444 0.210044 BFGS: 52 10:41:47 0.140631 0.187643 BFGS: 53 10:41:47 0.114100 0.166275 BFGS: 54 10:41:47 0.090700 0.145880 BFGS: 55 10:41:47 0.070290 0.126403 BFGS: 56 10:41:47 0.052736 0.107793 BFGS: 57 10:41:47 0.037911 0.090002 BFGS: 58 10:41:47 0.025696 0.072986 BFGS: 59 10:41:47 0.015979 0.056703 BFGS: 60 10:41:47 0.008651 0.041114 BFGS: 61 10:41:47 0.003612 0.026183 BFGS: 62 10:41:47 0.000765 0.011877 BFGS: 63 10:41:47 0.000001 0.000451 BFGS: 64 10:41:47 0.000000 0.000008 BFGS: 65 10:41:47 0.000000 0.000000 Minimization converged after 65 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.944254624846807e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[7.349999962584189, -7.265181389823089e-32, 1.2236407818766545e-31], [-4.400068149966209e-32, 7.349999962584189, 2.3426248986157323e-16], [7.156113751791812e-32, 2.342624898615735e-16, 7.349999962584189]]) forces = [[0. 0. 0.]] stress = [-5.94425462e-11 -5.94425462e-11 -5.94425462e-11 1.67472225e-26 1.66949632e-44 -2.26707364e-59] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0