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 17:28:46 114.070110 164.287479 BFGS: 1 17:28:46 92.593593 124.432567 BFGS: 2 17:28:46 76.205203 95.498612 BFGS: 3 17:28:46 63.513432 74.856988 BFGS: 4 17:28:46 53.464881 59.769765 BFGS: 5 17:28:46 45.409945 48.083332 BFGS: 6 17:28:46 38.884700 39.232405 BFGS: 7 17:28:46 33.534511 32.413816 BFGS: 8 17:28:46 29.094621 27.091417 BFGS: 9 17:28:46 25.348402 22.976746 BFGS: 10 17:28:46 22.162359 19.638373 BFGS: 11 17:28:46 19.431812 16.839065 BFGS: 12 17:28:46 17.091755 14.418223 BFGS: 13 17:28:46 15.091015 12.304540 BFGS: 14 17:28:46 13.387061 10.498717 BFGS: 15 17:28:46 11.915310 9.151695 BFGS: 16 17:28:46 10.634106 7.953788 BFGS: 17 17:28:46 9.522875 6.881999 BFGS: 18 17:28:46 8.546654 6.161610 BFGS: 19 17:28:46 7.670823 5.526939 BFGS: 20 17:28:46 6.885561 4.952566 BFGS: 21 17:28:46 6.182440 4.430502 BFGS: 22 17:28:46 5.552838 3.984131 BFGS: 23 17:28:46 4.984641 3.597458 BFGS: 24 17:28:46 4.472015 3.242517 BFGS: 25 17:28:46 4.010477 2.915750 BFGS: 26 17:28:46 3.596034 2.614128 BFGS: 27 17:28:46 3.225112 2.335051 BFGS: 28 17:28:46 2.894402 2.084798 BFGS: 29 17:28:46 2.596022 1.895893 BFGS: 30 17:28:46 2.324980 1.720084 BFGS: 31 17:28:46 2.079403 1.556165 BFGS: 32 17:28:46 1.857589 1.403073 BFGS: 33 17:28:46 1.657986 1.259871 BFGS: 34 17:28:46 1.479175 1.125727 BFGS: 35 17:28:46 1.319852 0.999900 BFGS: 36 17:28:46 1.178822 0.881726 BFGS: 37 17:28:46 1.054982 0.770609 BFGS: 38 17:28:46 0.947314 0.666013 BFGS: 39 17:28:46 0.854212 0.589156 BFGS: 40 17:28:46 0.768999 0.547412 BFGS: 41 17:28:46 0.689873 0.507968 BFGS: 42 17:28:46 0.616502 0.470661 BFGS: 43 17:28:46 0.548576 0.435338 BFGS: 44 17:28:46 0.485808 0.401863 BFGS: 45 17:28:46 0.427931 0.370113 BFGS: 46 17:28:46 0.374694 0.339971 BFGS: 47 17:28:46 0.325864 0.311336 BFGS: 48 17:28:46 0.281223 0.284110 BFGS: 49 17:28:46 0.240565 0.258205 BFGS: 50 17:28:47 0.203699 0.233542 BFGS: 51 17:28:47 0.170444 0.210044 BFGS: 52 17:28:47 0.140631 0.187643 BFGS: 53 17:28:47 0.114100 0.166275 BFGS: 54 17:28:47 0.090700 0.145880 BFGS: 55 17:28:47 0.070290 0.126403 BFGS: 56 17:28:47 0.052736 0.107793 BFGS: 57 17:28:47 0.037911 0.090002 BFGS: 58 17:28:47 0.025696 0.072986 BFGS: 59 17:28:47 0.015979 0.056703 BFGS: 60 17:28:47 0.008651 0.041114 BFGS: 61 17:28:47 0.003612 0.026183 BFGS: 62 17:28:47 0.000765 0.011877 BFGS: 63 17:28:47 0.000001 0.000451 BFGS: 64 17:28:47 0.000000 0.000008 BFGS: 65 17:28:47 0.000000 0.000000 Minimization converged after 65 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.944254289318289e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[7.349999962584191, 1.2842608332239584e-31, 2.0275884560608433e-31], [1.3371355894033182e-31, 7.349999962584191, 2.4076465406850145e-16], [4.840208617115048e-32, 2.4076465406850145e-16, 7.349999962584191]]) forces = [[0. 0. 0.]] stress = [-5.94425429e-11 -5.94425429e-11 -5.94425429e-11 6.11335152e-27 -8.26944387e-45 -3.38279623e-58] energy per atom = 1.3322676295501878e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0