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 15:08:34 54.647230 32.3193 BFGS: 1 15:08:34 50.091747 28.7679 BFGS: 2 15:08:34 46.123027 26.0566 BFGS: 3 15:08:34 42.428896 23.7498 BFGS: 4 15:08:34 39.066578 21.6034 BFGS: 5 15:08:34 36.011252 19.6610 BFGS: 6 15:08:34 33.196278 18.0194 BFGS: 7 15:08:34 30.638682 16.5049 BFGS: 8 15:08:34 28.316343 15.1008 BFGS: 9 15:08:34 26.207674 13.8383 BFGS: 10 15:08:34 24.269714 12.7969 BFGS: 11 15:08:34 22.451328 11.7963 BFGS: 12 15:08:34 20.769588 10.8460 BFGS: 13 15:08:34 19.239880 9.9560 BFGS: 14 15:08:34 17.850057 9.1209 BFGS: 15 15:08:34 16.589409 8.3411 BFGS: 16 15:08:34 15.442172 7.7124 BFGS: 17 15:08:34 14.383008 7.1399 BFGS: 18 15:08:34 13.394638 6.5952 BFGS: 19 15:08:34 12.474388 6.0768 BFGS: 20 15:08:34 11.619680 5.5832 BFGS: 21 15:08:34 10.828030 5.1187 BFGS: 22 15:08:34 10.097048 4.7290 BFGS: 23 15:08:35 9.425919 4.3656 BFGS: 24 15:08:35 8.810965 4.0777 BFGS: 25 15:08:35 8.229994 3.8160 BFGS: 26 15:08:35 7.678033 3.5959 BFGS: 27 15:08:35 7.157415 3.3861 BFGS: 28 15:08:35 6.667041 3.1860 BFGS: 29 15:08:35 6.205491 2.9953 BFGS: 30 15:08:35 5.771427 2.8132 BFGS: 31 15:08:35 5.363589 2.6444 BFGS: 32 15:08:35 4.980789 2.4843 BFGS: 33 15:08:35 4.621904 2.3311 BFGS: 34 15:08:35 4.285874 2.1845 BFGS: 35 15:08:35 3.971697 2.0442 BFGS: 36 15:08:35 3.678423 1.9098 BFGS: 37 15:08:35 3.404834 1.7922 BFGS: 38 15:08:35 3.146706 1.6981 BFGS: 39 15:08:35 2.902459 1.6077 BFGS: 40 15:08:35 2.671535 1.5209 BFGS: 41 15:08:35 2.453404 1.4375 BFGS: 42 15:08:35 2.247563 1.3573 BFGS: 43 15:08:35 2.053531 1.2802 BFGS: 44 15:08:35 1.870851 1.2060 BFGS: 45 15:08:35 1.699089 1.1346 BFGS: 46 15:08:35 1.537830 1.0659 BFGS: 47 15:08:35 1.386678 0.9997 BFGS: 48 15:08:35 1.245256 0.9359 BFGS: 49 15:08:35 1.113204 0.8745 BFGS: 50 15:08:35 0.990178 0.8152 BFGS: 51 15:08:35 0.875850 0.7581 BFGS: 52 15:08:35 0.769904 0.7030 BFGS: 53 15:08:35 0.672040 0.6499 BFGS: 54 15:08:35 0.581971 0.5986 BFGS: 55 15:08:35 0.499421 0.5490 BFGS: 56 15:08:35 0.424126 0.5012 BFGS: 57 15:08:35 0.355834 0.4550 BFGS: 58 15:08:35 0.294301 0.4103 BFGS: 59 15:08:35 0.239295 0.3672 BFGS: 60 15:08:35 0.190591 0.3255 BFGS: 61 15:08:35 0.147976 0.2851 BFGS: 62 15:08:35 0.111241 0.2461 BFGS: 63 15:08:35 0.080188 0.2084 BFGS: 64 15:08:35 0.054623 0.1719 BFGS: 65 15:08:35 0.034361 0.1365 BFGS: 66 15:08:35 0.019218 0.1023 BFGS: 67 15:08:35 0.009016 0.0692 BFGS: 68 15:08:35 0.003388 0.0402 BFGS: 69 15:08:35 0.000569 0.0163 BFGS: 70 15:08:35 0.000000 0.0004 BFGS: 71 15:08:35 0.000000 0.0000 BFGS: 72 15:08:35 0.000000 0.0000 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