element(s): ['Si'] AFLOW prototype label: A_hP1_191_a 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: ['2.6513', '0.93471127'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 15:31:51 25.868550 30.379028 BFGS: 1 15:31:51 21.784293 24.952549 BFGS: 2 15:31:51 18.480782 20.718570 BFGS: 3 15:31:51 15.705571 17.424345 BFGS: 4 15:31:51 13.374821 14.534802 BFGS: 5 15:31:51 11.437733 11.991607 BFGS: 6 15:31:51 9.836066 10.015768 BFGS: 7 15:31:51 8.520951 8.387455 BFGS: 8 15:31:51 7.396634 7.222476 BFGS: 9 15:31:51 6.415852 6.267443 BFGS: 10 15:31:51 5.565158 5.457190 BFGS: 11 15:31:51 4.821280 4.811176 BFGS: 12 15:31:51 4.182109 4.246034 BFGS: 13 15:31:51 3.631081 3.738087 BFGS: 14 15:31:51 3.139608 3.273511 BFGS: 15 15:31:51 2.701919 2.847247 BFGS: 16 15:31:51 2.314527 2.455725 BFGS: 17 15:31:51 1.974189 2.122275 BFGS: 18 15:31:51 1.681033 1.837535 BFGS: 19 15:31:51 1.431805 1.576868 BFGS: 20 15:31:51 1.222422 1.337739 BFGS: 21 15:31:51 1.049215 1.123042 BFGS: 22 15:31:51 0.900414 1.003746 BFGS: 23 15:31:51 0.766504 0.893246 BFGS: 24 15:31:51 0.646471 0.790753 BFGS: 25 15:31:51 0.539384 0.695558 BFGS: 26 15:31:51 0.444387 0.607030 BFGS: 27 15:31:51 0.360694 0.537578 BFGS: 28 15:31:51 0.287578 0.481035 BFGS: 29 15:31:51 0.224372 0.427747 BFGS: 30 15:31:51 0.170459 0.377477 BFGS: 31 15:31:51 0.125271 0.330002 BFGS: 32 15:31:51 0.088284 0.285107 BFGS: 33 15:31:51 0.059189 0.242870 BFGS: 34 15:31:51 0.037492 0.203243 BFGS: 35 15:31:51 0.022581 0.166031 BFGS: 36 15:31:51 0.013779 0.131056 BFGS: 37 15:31:51 0.008057 0.098156 BFGS: 38 15:31:51 0.003932 0.067183 BFGS: 39 15:31:51 0.001309 0.038001 BFGS: 40 15:31:51 0.000104 0.010487 BFGS: 41 15:31:51 0.000000 0.000415 BFGS: 42 15:31:51 0.000000 0.000005 BFGS: 43 15:31:51 0.000000 0.000000 Minimization converged after 43 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6224688080437826e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[7.905274545793897, 3.26011387850845e-16, 1.9838972330905394e-34], [-3.9526372728969483, 6.846168580548003, -4.716186886681069e-34], [-2.439650797899831e-34, 3.952056497438334e-34, 7.349999989673863]]) forces = [[0. 0. 0.]] stress = [-1.72451895e-80 -1.95138721e-80 -1.62246881e-11 -5.54910681e-46 5.20689155e-46 1.78084147e-80] 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