element(s): ['Si'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6864', '1.708383'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 16:00:21 54.647230 32.319320 BFGS: 1 16:00:21 50.091747 28.767886 BFGS: 2 16:00:21 46.123027 26.056628 BFGS: 3 16:00:21 42.428896 23.749843 BFGS: 4 16:00:21 39.066578 21.603376 BFGS: 5 16:00:21 36.011252 19.661006 BFGS: 6 16:00:21 33.196278 18.019407 BFGS: 7 16:00:21 30.638682 16.504866 BFGS: 8 16:00:21 28.316343 15.100800 BFGS: 9 16:00:21 26.207674 13.838318 BFGS: 10 16:00:21 24.269714 12.796913 BFGS: 11 16:00:21 22.451328 11.796267 BFGS: 12 16:00:21 20.769588 10.845983 BFGS: 13 16:00:21 19.239880 9.955955 BFGS: 14 16:00:21 17.850057 9.120914 BFGS: 15 16:00:21 16.589409 8.341127 BFGS: 16 16:00:21 15.442172 7.712403 BFGS: 17 16:00:21 14.383008 7.139917 BFGS: 18 16:00:21 13.394638 6.595214 BFGS: 19 16:00:21 12.474388 6.076786 BFGS: 20 16:00:21 11.619680 5.583209 BFGS: 21 16:00:21 10.828030 5.118662 BFGS: 22 16:00:21 10.097048 4.728964 BFGS: 23 16:00:21 9.425919 4.365574 BFGS: 24 16:00:21 8.810965 4.077659 BFGS: 25 16:00:21 8.229994 3.815972 BFGS: 26 16:00:21 7.678033 3.595878 BFGS: 27 16:00:21 7.157415 3.386051 BFGS: 28 16:00:21 6.667041 3.186042 BFGS: 29 16:00:21 6.205491 2.995283 BFGS: 30 16:00:21 5.771427 2.813246 BFGS: 31 16:00:21 5.363589 2.644395 BFGS: 32 16:00:21 4.980789 2.484253 BFGS: 33 16:00:21 4.621904 2.331085 BFGS: 34 16:00:21 4.285874 2.184514 BFGS: 35 16:00:21 3.971697 2.044189 BFGS: 36 16:00:21 3.678423 1.909781 BFGS: 37 16:00:21 3.404834 1.792202 BFGS: 38 16:00:21 3.146706 1.698078 BFGS: 39 16:00:21 2.902459 1.607705 BFGS: 40 16:00:21 2.671535 1.520899 BFGS: 41 16:00:21 2.453404 1.437484 BFGS: 42 16:00:21 2.247563 1.357298 BFGS: 43 16:00:21 2.053531 1.280186 BFGS: 44 16:00:21 1.870851 1.206003 BFGS: 45 16:00:21 1.699089 1.134612 BFGS: 46 16:00:21 1.537830 1.065884 BFGS: 47 16:00:21 1.386678 0.999695 BFGS: 48 16:00:21 1.245256 0.935932 BFGS: 49 16:00:21 1.113204 0.874485 BFGS: 50 16:00:21 0.990178 0.815250 BFGS: 51 16:00:21 0.875850 0.758130 BFGS: 52 16:00:21 0.769904 0.703033 BFGS: 53 16:00:21 0.672040 0.649871 BFGS: 54 16:00:21 0.581971 0.598561 BFGS: 55 16:00:21 0.499421 0.549024 BFGS: 56 16:00:21 0.424126 0.501186 BFGS: 57 16:00:21 0.355834 0.454976 BFGS: 58 16:00:21 0.294301 0.410327 BFGS: 59 16:00:21 0.239295 0.367175 BFGS: 60 16:00:21 0.190591 0.325460 BFGS: 61 16:00:21 0.147976 0.285123 BFGS: 62 16:00:21 0.111241 0.246112 BFGS: 63 16:00:21 0.080188 0.208373 BFGS: 64 16:00:21 0.054623 0.171859 BFGS: 65 16:00:21 0.034361 0.136524 BFGS: 66 16:00:21 0.019218 0.102325 BFGS: 67 16:00:21 0.009016 0.069225 BFGS: 68 16:00:21 0.003388 0.040202 BFGS: 69 16:00:21 0.000569 0.016302 BFGS: 70 16:00:21 0.000000 0.000427 BFGS: 71 16:00:21 0.000000 0.000005 BFGS: 72 16:00:21 0.000000 0.000000 Minimization converged after 72 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2853513341996672e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[7.349999996042889, 8.850922321486783e-17, -9.600135851951114e-35], [-3.6749999980214443, 6.365286714388665, -1.3446956811421887e-34], [-6.839821616813676e-35, -4.171307692834557e-34, 12.338508685396388]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.28535133e-11 -1.28535133e-11 -3.01712779e-80 -4.34541649e-46 -7.12531317e-47 3.23719763e-27] 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