element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:53 22.696587 277.8261 BFGS: 1 16:42:53 -5.381554 46.5487 BFGS: 2 16:42:53 -16.349157 41.9283 BFGS: 3 16:42:53 -20.237304 40.1813 BFGS: 4 16:42:53 -23.912950 36.9286 BFGS: 5 16:42:53 -27.008932 33.5334 BFGS: 6 16:42:53 -29.625326 30.3368 BFGS: 7 16:42:53 -31.857697 27.4187 BFGS: 8 16:42:53 -33.783243 24.7776 BFGS: 9 16:42:53 -35.461717 22.3884 BFGS: 10 16:42:53 -36.938608 20.2221 BFGS: 11 16:42:53 -38.248383 18.2519 BFGS: 12 16:42:53 -39.417260 16.4543 BFGS: 13 16:42:53 -40.465404 14.8093 BFGS: 14 16:42:53 -41.408606 13.3003 BFGS: 15 16:42:53 -42.259509 11.9134 BFGS: 16 16:42:53 -43.028469 10.6375 BFGS: 17 16:42:53 -43.724107 9.4646 BFGS: 18 16:42:53 -44.353547 8.3908 BFGS: 19 16:42:53 -44.922456 7.4109 BFGS: 20 16:42:53 -45.435299 6.5143 BFGS: 21 16:42:53 -45.895632 5.6921 BFGS: 22 16:42:53 -46.306507 4.9369 BFGS: 23 16:42:53 -46.670679 4.2428 BFGS: 24 16:42:53 -46.990695 3.6046 BFGS: 25 16:42:53 -47.268958 3.0182 BFGS: 26 16:42:53 -47.505420 2.4850 BFGS: 27 16:42:53 -47.699334 2.0107 BFGS: 28 16:42:53 -47.855797 1.5892 BFGS: 29 16:42:53 -47.979914 1.4226 BFGS: 30 16:42:53 -48.071105 1.3064 BFGS: 31 16:42:53 -48.136832 1.1993 BFGS: 32 16:42:53 -48.187988 1.1005 BFGS: 33 16:42:53 -48.231836 1.0092 BFGS: 34 16:42:53 -48.272768 1.0738 BFGS: 35 16:42:53 -48.313155 1.1513 BFGS: 36 16:42:53 -48.354132 1.2043 BFGS: 37 16:42:53 -48.396164 1.2367 BFGS: 38 16:42:53 -48.439359 1.2510 BFGS: 39 16:42:53 -48.483637 1.2491 BFGS: 40 16:42:53 -48.528800 1.2322 BFGS: 41 16:42:53 -48.574573 1.2009 BFGS: 42 16:42:53 -48.620614 1.1558 BFGS: 43 16:42:53 -48.666524 1.0973 BFGS: 44 16:42:53 -48.711850 1.1655 BFGS: 45 16:42:53 -48.756095 1.3001 BFGS: 46 16:42:53 -48.798732 1.4367 BFGS: 47 16:42:53 -48.839219 1.5743 BFGS: 48 16:42:53 -48.877027 1.7112 BFGS: 49 16:42:53 -48.911671 1.8453 BFGS: 50 16:42:53 -48.942742 1.9736 BFGS: 51 16:42:53 -48.969960 2.0926 BFGS: 52 16:42:53 -48.993216 2.1979 BFGS: 53 16:42:53 -49.012642 2.2839 BFGS: 54 16:42:53 -49.028672 2.3446 BFGS: 55 16:42:53 -49.042091 2.3739 BFGS: 56 16:42:53 -49.053965 2.3692 BFGS: 57 16:42:53 -49.065366 2.3350 BFGS: 58 16:42:53 -49.077015 2.2843 BFGS: 59 16:42:53 -49.089190 2.2331 BFGS: 60 16:42:53 -49.101874 2.1936 BFGS: 61 16:42:53 -49.114898 2.1699 BFGS: 62 16:42:53 -49.127881 2.1589 BFGS: 63 16:42:53 -49.140860 2.1560 BFGS: 64 16:42:53 -49.153884 2.1522 BFGS: 65 16:42:53 -49.167031 2.1328 BFGS: 66 16:42:53 -49.180480 2.0733 BFGS: 67 16:42:53 -49.840486 29.3455 BFGS: 68 16:42:53 -51.419501 20.4819 BFGS: 69 16:42:53 -52.542602 8.1266 BFGS: 70 16:42:53 -52.932925 7.0666 BFGS: 71 16:42:53 -53.267351 6.0413 BFGS: 72 16:42:53 -53.546679 5.1745 BFGS: 73 16:42:53 -53.769583 4.1544 BFGS: 74 16:42:53 -53.941799 2.9471 BFGS: 75 16:42:53 -54.089382 3.6676 BFGS: 76 16:42:53 -54.238775 4.5258 BFGS: 77 16:42:53 -54.372542 4.2951 BFGS: 78 16:42:53 -54.480067 2.8160 BFGS: 79 16:42:53 -54.529168 1.4789 BFGS: 80 16:42:53 -54.560283 0.6024 BFGS: 81 16:42:53 -54.567402 0.5298 BFGS: 82 16:42:53 -54.586805 0.9838 BFGS: 83 16:42:53 -54.604326 1.0733 BFGS: 84 16:42:53 -54.619460 0.9891 BFGS: 85 16:42:53 -54.629258 0.5064 BFGS: 86 16:42:53 -54.630713 0.1622 BFGS: 87 16:42:53 -54.630955 0.0332 BFGS: 88 16:42:53 -54.630967 0.0319 BFGS: 89 16:42:53 -54.630967 0.0326 BFGS: 90 16:42:53 -54.630967 0.0329 BFGS: 91 16:42:53 -54.630967 0.0331 BFGS: 92 16:42:53 -54.630967 0.0332 BFGS: 93 16:42:53 -54.630967 0.0334 BFGS: 94 16:42:53 -54.630967 0.0334 BFGS: 95 16:42:53 -54.630967 0.0337 BFGS: 96 16:42:53 -54.630967 0.0339 BFGS: 97 16:42:53 -54.630968 0.0343 BFGS: 98 16:42:53 -54.630968 0.0349 BFGS: 99 16:42:53 -54.630970 0.0356 BFGS: 100 16:42:53 -54.630975 0.0363 BFGS: 101 16:42:53 -54.630986 0.0363 BFGS: 102 16:42:53 -54.631009 0.0445 BFGS: 103 16:42:53 -54.631047 0.0440 BFGS: 104 16:42:53 -54.631081 0.0272 BFGS: 105 16:42:53 -54.631095 0.0075 BFGS: 106 16:42:53 -54.631096 0.0005 BFGS: 107 16:42:53 -54.631096 0.0001 BFGS: 108 16:42:53 -54.631096 0.0000 BFGS: 109 16:42:53 -54.631096 0.0000 BFGS: 110 16:42:53 -54.631096 0.0000 Minimization converged after 110 steps. Maximum force component: 1.3649170682583645e-10 eV/Angstrom Maximum stress component: 2.17040831616696e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.83707278e-01 0.00000000e+00 1.18325445e-33] [4.16292722e-01 0.00000000e+00 0.00000000e+00] [8.37072777e-02 5.00000000e-01 1.19701398e-33] [9.16292722e-01 5.00000000e-01 0.00000000e+00] [6.69753188e-01 0.00000000e+00 5.00000000e-01] [3.30246812e-01 0.00000000e+00 5.00000000e-01] [1.69753188e-01 5.00000000e-01 5.00000000e-01] [8.30246812e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[9.802238675945114, -2.2951995073490735e-35, 0.0], [2.241777701929097e-35, 1.7658139494998226, 0.0], [0.0, 0.0, 2.771639925682119]]) forces = [[-3.79194454e-11 8.87885872e-47 0.00000000e+00] [ 3.79194454e-11 -8.97402101e-47 0.00000000e+00] [-3.79194454e-11 8.87885872e-47 0.00000000e+00] [ 3.79194454e-11 -8.97402101e-47 0.00000000e+00] [-1.36491707e-10 3.19596073e-46 0.00000000e+00] [ 1.36491707e-10 -3.19596073e-46 0.00000000e+00] [-1.36491707e-10 3.23091943e-46 0.00000000e+00] [ 1.36491707e-10 -3.19596073e-46 0.00000000e+00]] stress = [-2.17040832e-10 -6.82836910e-11 -1.69471393e-10 0.00000000e+00 0.00000000e+00 -1.42423036e-33] energy per atom = -6.828887050616225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0