element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 15:58:49 -68.569812 6.975907 BFGS: 1 15:58:49 -69.737781 2.097603 BFGS: 2 15:58:49 -70.045782 1.906076 BFGS: 3 15:58:49 -70.366349 1.241421 BFGS: 4 15:58:49 -70.449284 1.302293 BFGS: 5 15:58:49 -70.489345 1.129492 BFGS: 6 15:58:49 -70.582772 0.882430 BFGS: 7 15:58:49 -70.649631 1.276129 BFGS: 8 15:58:49 -70.686686 1.330740 BFGS: 9 15:58:49 -70.714664 1.237109 BFGS: 10 15:58:49 -70.732944 1.041221 BFGS: 11 15:58:49 -70.739279 0.885699 BFGS: 12 15:58:49 -70.744195 0.776451 BFGS: 13 15:58:49 -70.760015 0.715139 BFGS: 14 15:58:49 -70.786046 1.030027 BFGS: 15 15:58:49 -70.873649 2.001794 BFGS: 16 15:58:49 -71.128343 3.145480 BFGS: 17 15:58:49 -71.446432 2.265655 BFGS: 18 15:58:49 -71.570127 1.918249 BFGS: 19 15:58:49 -71.618167 1.814683 BFGS: 20 15:58:49 -71.643019 1.487950 BFGS: 21 15:58:49 -71.647452 1.353118 BFGS: 22 15:58:49 -71.650660 1.192531 BFGS: 23 15:58:49 -71.653575 0.998738 BFGS: 24 15:58:49 -71.655275 0.875457 BFGS: 25 15:58:49 -71.656287 0.816163 BFGS: 26 15:58:49 -71.657095 0.787075 BFGS: 27 15:58:49 -71.658323 0.758620 BFGS: 28 15:58:49 -71.660436 0.740002 BFGS: 29 15:58:49 -71.663007 0.768656 BFGS: 30 15:58:49 -71.664643 0.744477 BFGS: 31 15:58:49 -71.665156 0.705761 BFGS: 32 15:58:49 -71.665308 0.685401 BFGS: 33 15:58:49 -71.665376 0.678833 BFGS: 34 15:58:49 -71.665396 0.680696 BFGS: 35 15:58:49 -71.665452 0.685859 BFGS: 36 15:58:49 -71.665514 0.688951 BFGS: 37 15:58:49 -71.665764 0.696201 BFGS: 38 15:58:49 -71.666329 0.704575 BFGS: 39 15:58:49 -71.667875 0.714238 BFGS: 40 15:58:49 -71.671694 0.717054 BFGS: 41 15:58:49 -71.680859 0.690194 BFGS: 42 15:58:49 -71.699615 0.583439 BFGS: 43 15:58:49 -71.727403 0.354783 BFGS: 44 15:58:49 -71.749976 0.232138 BFGS: 45 15:58:50 -71.757398 0.092555 BFGS: 46 15:58:50 -71.758124 0.013146 BFGS: 47 15:58:50 -71.758145 0.001166 BFGS: 48 15:58:50 -71.758145 0.000074 BFGS: 49 15:58:50 -71.758145 0.000017 BFGS: 50 15:58:50 -71.758145 0.000004 BFGS: 51 15:58:50 -71.758145 0.000000 BFGS: 52 15:58:50 -71.758145 0.000000 BFGS: 53 15:58:50 -71.758145 0.000000 Minimization converged after 53 steps. Maximum force component: 4.4605687702509175e-09 eV/Angstrom Maximum stress component: 3.0483737998894847e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.34966937e-36 2.85958548e-01 4.46713822e-33] [0.00000000e+00 7.14041452e-01 1.02106017e-32] [5.13716932e-36 7.85958548e-01 5.00000000e-01] [0.00000000e+00 2.14041452e-01 5.00000000e-01] [5.00000000e-01 2.85958548e-01 5.00000000e-01] [5.00000000e-01 7.14041452e-01 5.00000000e-01] [5.00000000e-01 7.85958548e-01 0.00000000e+00] [5.00000000e-01 2.14041452e-01 1.91448781e-33] [2.25380994e-01 1.00000000e+00 0.00000000e+00] [7.74619006e-01 1.00000000e+00 0.00000000e+00] [2.25380994e-01 5.00000000e-01 5.00000000e-01] [7.74619006e-01 5.00000000e-01 5.00000000e-01] [7.25380994e-01 1.00000000e+00 5.00000000e-01] [2.74619006e-01 1.00000000e+00 5.00000000e-01] [7.25380994e-01 5.00000000e-01 1.27632521e-33] [2.74619006e-01 5.00000000e-01 1.27632521e-33]] cellpar = Cell([[5.50108702664955, -8.185445171647592e-55, 2.5201429951277377e-36], [3.1713338893022497e-53, 8.961988667192529, -8.602877037580675e-17], [6.420794525355743e-37, -4.390294309273436e-17, 4.828687696294519]]) forces = [[-1.57843905e-62 -4.46056877e-09 4.28183142e-26] [ 1.57843905e-62 4.46056877e-09 -4.28183142e-26] [-1.57843905e-62 -4.46056877e-09 4.28183142e-26] [ 1.57843905e-62 4.46056877e-09 -4.28183142e-26] [-1.57843905e-62 -4.46056877e-09 4.28183142e-26] [ 1.57843905e-62 4.46056877e-09 -4.28183142e-26] [-1.57843905e-62 -4.46056877e-09 4.28183142e-26] [ 1.57843905e-62 4.46056877e-09 -4.28183142e-26] [-2.19633288e-09 3.26807453e-64 -1.00617803e-45] [ 2.19633288e-09 -3.26807453e-64 1.00617803e-45] [-2.19633288e-09 3.26807453e-64 -1.00617803e-45] [ 2.19633288e-09 -3.26807453e-64 1.00617803e-45] [-2.19633288e-09 3.26807453e-64 -1.00617803e-45] [ 2.19633288e-09 -3.26807453e-64 1.00617803e-45] [-2.19633288e-09 3.26807453e-64 -1.00617803e-45] [ 2.19633288e-09 -3.26807453e-64 1.00617803e-45]] stress = [ 1.57462763e-10 3.04837380e-10 4.82366895e-11 -1.64202742e-87 4.64026546e-34 2.30576938e-63] energy per atom = -4.48488406015005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0