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 09:44:06 -68.569812 6.975907 BFGS: 1 09:44:06 -69.737781 2.097603 BFGS: 2 09:44:06 -70.045782 1.906076 BFGS: 3 09:44:07 -70.366349 1.241421 BFGS: 4 09:44:07 -70.449284 1.302293 BFGS: 5 09:44:07 -70.489345 1.129492 BFGS: 6 09:44:07 -70.582772 0.882430 BFGS: 7 09:44:07 -70.649631 1.276129 BFGS: 8 09:44:07 -70.686686 1.330740 BFGS: 9 09:44:07 -70.714664 1.237109 BFGS: 10 09:44:07 -70.732944 1.041221 BFGS: 11 09:44:07 -70.739279 0.885699 BFGS: 12 09:44:07 -70.744195 0.776451 BFGS: 13 09:44:07 -70.760015 0.715139 BFGS: 14 09:44:07 -70.786046 1.030027 BFGS: 15 09:44:07 -70.873649 2.001794 BFGS: 16 09:44:07 -71.128343 3.145480 BFGS: 17 09:44:07 -71.446432 2.265655 BFGS: 18 09:44:07 -71.570127 1.918249 BFGS: 19 09:44:08 -71.618167 1.814683 BFGS: 20 09:44:08 -71.643019 1.487950 BFGS: 21 09:44:08 -71.647452 1.353118 BFGS: 22 09:44:08 -71.650660 1.192531 BFGS: 23 09:44:08 -71.653575 0.998738 BFGS: 24 09:44:08 -71.655275 0.875457 BFGS: 25 09:44:08 -71.656287 0.816163 BFGS: 26 09:44:08 -71.657095 0.787075 BFGS: 27 09:44:08 -71.658323 0.758620 BFGS: 28 09:44:08 -71.660436 0.740002 BFGS: 29 09:44:08 -71.663007 0.768656 BFGS: 30 09:44:08 -71.664643 0.744477 BFGS: 31 09:44:08 -71.665156 0.705761 BFGS: 32 09:44:08 -71.665308 0.685401 BFGS: 33 09:44:08 -71.665376 0.678833 BFGS: 34 09:44:08 -71.665396 0.680696 BFGS: 35 09:44:09 -71.665452 0.685859 BFGS: 36 09:44:09 -71.665514 0.688951 BFGS: 37 09:44:09 -71.665764 0.696201 BFGS: 38 09:44:09 -71.666329 0.704575 BFGS: 39 09:44:09 -71.667875 0.714238 BFGS: 40 09:44:09 -71.671694 0.717054 BFGS: 41 09:44:09 -71.680859 0.690194 BFGS: 42 09:44:09 -71.699615 0.583439 BFGS: 43 09:44:09 -71.727403 0.354783 BFGS: 44 09:44:09 -71.749976 0.232138 BFGS: 45 09:44:09 -71.757398 0.092555 BFGS: 46 09:44:09 -71.758124 0.013146 BFGS: 47 09:44:09 -71.758145 0.001166 BFGS: 48 09:44:09 -71.758145 0.000074 BFGS: 49 09:44:09 -71.758145 0.000017 BFGS: 50 09:44:09 -71.758145 0.000004 BFGS: 51 09:44:10 -71.758145 0.000000 BFGS: 52 09:44:10 -71.758145 0.000000 BFGS: 53 09:44:10 -71.758145 0.000000 Minimization converged after 53 steps. Maximum force component: 4.460406009820785e-09 eV/Angstrom Maximum stress component: 3.04825370095067e-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 = [[2.07162505e-36 2.85958548e-01 7.97703254e-34] [6.17180362e-37 7.14041452e-01 0.00000000e+00] [3.70791664e-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 2.39310976e-34] [2.25380994e-01 1.00000000e+00 0.00000000e+00] [7.74619006e-01 1.00000000e+00 1.12921495e-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 3.19081302e-34] [2.74619006e-01 5.00000000e-01 3.19081302e-34]] cellpar = Cell([[5.50108702664955, -1.1345045251489483e-54, -4.0198713686381995e-38], [-8.067260778968694e-54, 8.961988667192527, 8.95610853565086e-18], [1.0252779069793844e-36, 4.6378279210493364e-18, 4.828687696294519]]) forces = [[ 4.01509752e-63 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [-3.39030663e-32 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [ 4.01509752e-63 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [ 4.01509752e-63 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47]] stress = [ 1.57456712e-10 3.04825370e-10 4.82361848e-11 -2.08850027e-88 -2.32013273e-34 -5.86519943e-64] energy per atom = -4.4848840601500495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0