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_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 16:59:25 -68.569812 6.975907 BFGS: 1 16:59:25 -69.737781 2.097603 BFGS: 2 16:59:25 -70.045782 1.906076 BFGS: 3 16:59:25 -70.366349 1.241421 BFGS: 4 16:59:25 -70.449284 1.302293 BFGS: 5 16:59:25 -70.489345 1.129492 BFGS: 6 16:59:26 -70.582772 0.882430 BFGS: 7 16:59:26 -70.649631 1.276129 BFGS: 8 16:59:26 -70.686686 1.330740 BFGS: 9 16:59:26 -70.714664 1.237109 BFGS: 10 16:59:26 -70.732944 1.041221 BFGS: 11 16:59:26 -70.739279 0.885699 BFGS: 12 16:59:26 -70.744195 0.776451 BFGS: 13 16:59:26 -70.760015 0.715139 BFGS: 14 16:59:26 -70.786046 1.030027 BFGS: 15 16:59:27 -70.873649 2.001794 BFGS: 16 16:59:27 -71.128343 3.145480 BFGS: 17 16:59:27 -71.446432 2.265655 BFGS: 18 16:59:27 -71.570127 1.918249 BFGS: 19 16:59:27 -71.618167 1.814683 BFGS: 20 16:59:27 -71.643019 1.487950 BFGS: 21 16:59:27 -71.647452 1.353118 BFGS: 22 16:59:27 -71.650660 1.192531 BFGS: 23 16:59:27 -71.653575 0.998738 BFGS: 24 16:59:28 -71.655275 0.875457 BFGS: 25 16:59:28 -71.656287 0.816163 BFGS: 26 16:59:28 -71.657095 0.787075 BFGS: 27 16:59:28 -71.658323 0.758620 BFGS: 28 16:59:28 -71.660436 0.740002 BFGS: 29 16:59:28 -71.663007 0.768656 BFGS: 30 16:59:29 -71.664643 0.744477 BFGS: 31 16:59:29 -71.665156 0.705761 BFGS: 32 16:59:29 -71.665308 0.685401 BFGS: 33 16:59:29 -71.665376 0.678833 BFGS: 34 16:59:29 -71.665396 0.680696 BFGS: 35 16:59:29 -71.665452 0.685859 BFGS: 36 16:59:29 -71.665514 0.688951 BFGS: 37 16:59:30 -71.665764 0.696201 BFGS: 38 16:59:30 -71.666329 0.704575 BFGS: 39 16:59:30 -71.667875 0.714238 BFGS: 40 16:59:30 -71.671694 0.717054 BFGS: 41 16:59:31 -71.680859 0.690194 BFGS: 42 16:59:31 -71.699615 0.583439 BFGS: 43 16:59:31 -71.727403 0.354783 BFGS: 44 16:59:32 -71.749976 0.232138 BFGS: 45 16:59:32 -71.757398 0.092555 BFGS: 46 16:59:32 -71.758124 0.013146 BFGS: 47 16:59:32 -71.758145 0.001166 BFGS: 48 16:59:33 -71.758145 0.000074 BFGS: 49 16:59:33 -71.758145 0.000017 BFGS: 50 16:59:33 -71.758145 0.000004 BFGS: 51 16:59:33 -71.758145 0.000000 BFGS: 52 16:59:33 -71.758145 0.000000 BFGS: 53 16:59:34 -71.758145 0.000000 Minimization converged after 53 steps. Maximum force component: 4.460270314546323e-09 eV/Angstrom Maximum stress component: 3.048170799477531e-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 = [[1.90610848e-35 2.85958548e-01 4.78621953e-34] [6.64498691e-37 7.14041452e-01 0.00000000e+00] [1.32251801e-35 7.85958548e-01 5.00000000e-01] [1.51648584e-53 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 3.19081302e-34] [2.25380994e-01 1.00000000e+00 0.00000000e+00] [7.74619006e-01 1.00000000e+00 1.17861676e-36] [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 0.00000000e+00] [2.74619006e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.501087026649548, 2.6753591813842354e-55, 1.924235652899017e-37], [4.7043019132572044e-55, 8.961988667192527, 2.1768886893155166e-17], [1.704616640110324e-37, 1.1340558120482914e-17, 4.828687696294518]]) forces = [[-2.34127256e-64 -4.46027031e-09 -1.08341043e-26] [ 2.34127634e-64 4.46027031e-09 1.08341150e-26] [-2.34127109e-64 -4.46027031e-09 -1.08341001e-26] [ 2.34127782e-64 4.46027031e-09 1.08341192e-26] [-2.34127256e-64 -4.46027031e-09 -1.08341043e-26] [ 2.34127929e-64 4.46027031e-09 1.08341234e-26] [-2.34127158e-64 -4.46027031e-09 -1.08341015e-26] [ 2.34127782e-64 4.46027031e-09 1.08341192e-26] [-2.19621692e-09 -5.46028012e-51 -2.32492856e-33] [ 2.19621692e-09 -5.46028012e-51 -2.32492856e-33] [-2.19621692e-09 -5.46028012e-51 -2.32492856e-33] [ 2.19621692e-09 -5.46028012e-51 -2.32492856e-33] [-2.19621692e-09 -5.46028012e-51 -2.32492856e-33] [ 2.19621692e-09 2.73014006e-51 1.16246428e-33] [-2.19621692e-09 -5.46028012e-51 -2.32492856e-33] [ 2.19621692e-09 3.00315406e-51 1.27871071e-33]] stress = [ 1.57445000e-010 3.04817080e-010 4.82341523e-011 -4.92261034e-103 -4.24702312e-048 3.42014890e-065] energy per atom = -4.484884060150049 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0