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 14:14:31 114.070110 164.2875 BFGS: 1 14:14:31 92.593593 124.4326 BFGS: 2 14:14:32 76.205203 95.4986 BFGS: 3 14:14:32 63.513432 74.8570 BFGS: 4 14:14:32 53.464881 59.7698 BFGS: 5 14:14:32 45.409945 48.0833 BFGS: 6 14:14:32 38.884700 39.2324 BFGS: 7 14:14:32 33.534511 32.4138 BFGS: 8 14:14:32 29.094621 27.0914 BFGS: 9 14:14:32 25.348402 22.9767 BFGS: 10 14:14:32 22.162359 19.6384 BFGS: 11 14:14:32 19.431812 16.8391 BFGS: 12 14:14:32 17.091755 14.4182 BFGS: 13 14:14:32 15.091015 12.3045 BFGS: 14 14:14:32 13.387061 10.4987 BFGS: 15 14:14:32 11.915310 9.1517 BFGS: 16 14:14:32 10.634106 7.9538 BFGS: 17 14:14:32 9.522875 6.8820 BFGS: 18 14:14:32 8.546654 6.1616 BFGS: 19 14:14:32 7.670823 5.5269 BFGS: 20 14:14:32 6.885561 4.9526 BFGS: 21 14:14:32 6.182440 4.4305 BFGS: 22 14:14:32 5.552838 3.9841 BFGS: 23 14:14:32 4.984641 3.5975 BFGS: 24 14:14:32 4.472015 3.2425 BFGS: 25 14:14:32 4.010477 2.9158 BFGS: 26 14:14:32 3.596034 2.6141 BFGS: 27 14:14:32 3.225112 2.3351 BFGS: 28 14:14:32 2.894402 2.0848 BFGS: 29 14:14:32 2.596022 1.8959 BFGS: 30 14:14:32 2.324980 1.7201 BFGS: 31 14:14:32 2.079403 1.5562 BFGS: 32 14:14:32 1.857589 1.4031 BFGS: 33 14:14:32 1.657986 1.2599 BFGS: 34 14:14:32 1.479175 1.1257 BFGS: 35 14:14:32 1.319852 0.9999 BFGS: 36 14:14:32 1.178822 0.8817 BFGS: 37 14:14:32 1.054982 0.7706 BFGS: 38 14:14:32 0.947314 0.6660 BFGS: 39 14:14:32 0.854212 0.5892 BFGS: 40 14:14:32 0.768999 0.5474 BFGS: 41 14:14:32 0.689873 0.5080 BFGS: 42 14:14:32 0.616502 0.4707 BFGS: 43 14:14:32 0.548576 0.4353 BFGS: 44 14:14:32 0.485808 0.4019 BFGS: 45 14:14:32 0.427931 0.3701 BFGS: 46 14:14:32 0.374694 0.3400 BFGS: 47 14:14:32 0.325864 0.3113 BFGS: 48 14:14:32 0.281223 0.2841 BFGS: 49 14:14:32 0.240565 0.2582 BFGS: 50 14:14:32 0.203699 0.2335 BFGS: 51 14:14:32 0.170444 0.2100 BFGS: 52 14:14:32 0.140631 0.1876 BFGS: 53 14:14:32 0.114100 0.1663 BFGS: 54 14:14:32 0.090700 0.1459 BFGS: 55 14:14:32 0.070290 0.1264 BFGS: 56 14:14:32 0.052736 0.1078 BFGS: 57 14:14:32 0.037911 0.0900 BFGS: 58 14:14:32 0.025696 0.0730 BFGS: 59 14:14:32 0.015979 0.0567 BFGS: 60 14:14:32 0.008651 0.0411 BFGS: 61 14:14:32 0.003612 0.0262 BFGS: 62 14:14:32 0.000765 0.0119 BFGS: 63 14:14:32 0.000001 0.0005 BFGS: 64 14:14:32 0.000000 0.0000 BFGS: 65 14:14:32 0.000000 0.0000 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