element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 10:54:38 -255.835574 0.372427 BFGS: 1 10:54:39 -255.857824 0.217364 BFGS: 2 10:54:39 -255.887891 0.224017 BFGS: 3 10:54:40 -255.896595 0.250770 BFGS: 4 10:54:41 -255.919239 0.217988 BFGS: 5 10:54:41 -255.928797 0.157511 BFGS: 6 10:54:42 -255.935713 0.136643 BFGS: 7 10:54:43 -255.939767 0.127488 BFGS: 8 10:54:43 -255.943112 0.123196 BFGS: 9 10:54:43 -255.945563 0.121124 BFGS: 10 10:54:44 -255.948252 0.117046 BFGS: 11 10:54:44 -255.950811 0.109345 BFGS: 12 10:54:45 -255.952816 0.099378 BFGS: 13 10:54:45 -255.954325 0.089912 BFGS: 14 10:54:46 -255.955827 0.080741 BFGS: 15 10:54:47 -255.957616 0.071406 BFGS: 16 10:54:47 -255.959727 0.062583 BFGS: 17 10:54:47 -255.962145 0.064102 BFGS: 18 10:54:48 -255.964928 0.057880 BFGS: 19 10:54:48 -255.967726 0.064249 BFGS: 20 10:54:49 -255.969605 0.049864 BFGS: 21 10:54:49 -255.970326 0.027596 BFGS: 22 10:54:50 -255.970540 0.025939 BFGS: 23 10:54:50 -255.970668 0.024823 BFGS: 24 10:54:51 -255.970814 0.024189 BFGS: 25 10:54:51 -255.970958 0.024283 BFGS: 26 10:54:52 -255.971096 0.024779 BFGS: 27 10:54:52 -255.971240 0.025820 BFGS: 28 10:54:52 -255.971433 0.025662 BFGS: 29 10:54:53 -255.971722 0.027252 BFGS: 30 10:54:53 -255.972145 0.043349 BFGS: 31 10:54:54 -255.972678 0.058111 BFGS: 32 10:54:54 -255.973199 0.054696 BFGS: 33 10:54:55 -255.973578 0.034226 BFGS: 34 10:54:56 -255.973814 0.018046 BFGS: 35 10:54:56 -255.973980 0.026115 BFGS: 36 10:54:57 -255.974120 0.028960 BFGS: 37 10:54:57 -255.974247 0.022199 BFGS: 38 10:54:58 -255.974358 0.016472 BFGS: 39 10:54:58 -255.974449 0.012651 BFGS: 40 10:54:59 -255.974514 0.010586 BFGS: 41 10:55:00 -255.974552 0.006282 BFGS: 42 10:55:00 -255.974568 0.005290 BFGS: 43 10:55:01 -255.974573 0.003125 BFGS: 44 10:55:01 -255.974575 0.001646 BFGS: 45 10:55:01 -255.974576 0.001067 BFGS: 46 10:55:02 -255.974576 0.000654 BFGS: 47 10:55:02 -255.974577 0.000343 BFGS: 48 10:55:03 -255.974577 0.000140 BFGS: 49 10:55:03 -255.974577 0.000028 BFGS: 50 10:55:04 -255.974577 0.000011 BFGS: 51 10:55:04 -255.974577 0.000008 BFGS: 52 10:55:05 -255.974577 0.000004 BFGS: 53 10:55:06 -255.974577 0.000002 BFGS: 54 10:55:06 -255.974577 0.000002 BFGS: 55 10:55:06 -255.974577 0.000001 BFGS: 56 10:55:07 -255.974577 0.000000 BFGS: 57 10:55:07 -255.974577 0.000000 BFGS: 58 10:55:08 -255.974577 0.000000 BFGS: 59 10:55:08 -255.974577 0.000000 BFGS: 60 10:55:08 -255.974577 0.000000 BFGS: 61 10:55:09 -255.974577 0.000000 Minimization converged after 61 steps. Maximum force component: 6.800167470204417e-09 eV/Angstrom Maximum stress component: 1.337944436543773e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.27325426e-01] [6.66666663e-01 3.33333337e-01 5.72674574e-01] [3.33333330e-01 6.66666670e-01 5.72677755e-01] [6.66666663e-01 3.33333337e-01 4.27322245e-01] [1.32873353e-01 8.67126647e-01 5.00000370e-01] [1.32873353e-01 2.65746717e-01 5.00000370e-01] [7.34253283e-01 8.67126647e-01 5.00000370e-01] [8.67126640e-01 1.32873360e-01 4.99999630e-01] [2.65746710e-01 1.32873360e-01 4.99999630e-01] [8.67126640e-01 7.34253290e-01 4.99999630e-01] [2.08884548e-01 7.91115452e-01 6.21373386e-01] [2.08884548e-01 4.17769105e-01 6.21373386e-01] [5.82230895e-01 7.91115452e-01 6.21373386e-01] [7.91115446e-01 2.08884554e-01 3.78626614e-01] [4.17769099e-01 2.08884554e-01 3.78626614e-01] [7.91115446e-01 5.82230901e-01 3.78626614e-01] [2.08886467e-01 7.91113533e-01 3.78628452e-01] [2.08886467e-01 4.17772944e-01 3.78628452e-01] [5.82227056e-01 7.91113533e-01 3.78628452e-01] [7.91113527e-01 2.08886473e-01 6.21371548e-01] [4.17772937e-01 2.08886473e-01 6.21371548e-01] [7.91113527e-01 5.82227063e-01 6.21371548e-01] [6.19947649e-01 1.27015158e-05 2.96977879e-01] [9.99987298e-01 6.19934958e-01 2.96977879e-01] [3.80065042e-01 3.80052351e-01 2.96977879e-01] [1.26948492e-05 6.19947656e-01 7.03022121e-01] [6.19934951e-01 9.99987305e-01 7.03022121e-01] [3.80052344e-01 3.80065049e-01 7.03022121e-01] [3.80052344e-01 9.99987305e-01 7.03022121e-01] [1.26948492e-05 3.80065049e-01 7.03022121e-01] [6.19934951e-01 6.19947656e-01 7.03022121e-01] [9.99987298e-01 3.80052351e-01 2.96977879e-01] [3.80065042e-01 1.27015158e-05 2.96977879e-01] [6.19947649e-01 6.19934958e-01 2.96977879e-01] [7.55165332e-01 7.55330180e-01 1.74757848e-01] [2.44669820e-01 9.99835162e-01 1.74757848e-01] [1.64837713e-04 2.44834668e-01 1.74757848e-01] [7.55330173e-01 7.55165339e-01 8.25242152e-01] [9.99835156e-01 2.44669827e-01 8.25242152e-01] [2.44834661e-01 1.64844380e-04 8.25242152e-01] [2.44834661e-01 2.44669827e-01 8.25242152e-01] [7.55330173e-01 1.64844380e-04 8.25242152e-01] [9.99835156e-01 7.55165339e-01 8.25242152e-01] [2.44669820e-01 2.44834668e-01 1.74757848e-01] [1.64837713e-04 7.55330180e-01 1.74757848e-01] [7.55165332e-01 9.99835162e-01 1.74757848e-01] [5.78621443e-01 9.11549657e-01 5.80415225e-02] [8.84503426e-02 6.67071795e-01 5.80415225e-02] [3.32928205e-01 4.21378557e-01 5.80415225e-02] [9.11549651e-01 5.78621449e-01 9.41958478e-01] [6.67071789e-01 8.84503493e-02 9.41958478e-01] [4.21378551e-01 3.32928211e-01 9.41958478e-01] [4.21378551e-01 8.84503493e-02 9.41958478e-01] [9.11549651e-01 3.32928211e-01 9.41958478e-01] [6.67071789e-01 5.78621449e-01 9.41958478e-01] [8.84503426e-02 4.21378557e-01 5.80415225e-02] [3.32928205e-01 9.11549657e-01 5.80415225e-02] [5.78621443e-01 6.67071795e-01 5.80415225e-02]] cellpar = Cell([[10.006070931660366, -3.888294290020679e-19, -2.4109511810108885e-37], [-5.003035465830183, 8.665511618886905, -9.726757808263802e-38], [-1.2137022120760278e-36, 9.023507830504246e-38, 15.97886472406131]]) forces = [[-1.64445795e-31 -2.84828472e-31 3.59202146e-10] [-6.57783181e-31 -1.13931389e-30 -3.59202146e-10] [-4.11114488e-31 -1.42414236e-31 -6.49116242e-10] [-5.55847424e-48 -2.27862778e-30 6.49116242e-10] [-2.08986661e-09 1.20658505e-09 -5.65936710e-09] [-9.52863972e-26 -2.41317010e-09 -5.65936710e-09] [ 2.08986661e-09 1.20658505e-09 -5.65936710e-09] [ 2.08986661e-09 -1.20658505e-09 5.65936710e-09] [-2.08986661e-09 -1.20658505e-09 5.65936710e-09] [ 9.52863972e-26 2.41317010e-09 5.65936710e-09] [ 1.93266840e-09 -1.11582662e-09 -2.32582928e-10] [-2.71673275e-26 2.23165324e-09 -2.32582928e-10] [-1.93266840e-09 -1.11582662e-09 -2.32582928e-10] [-1.93266840e-09 1.11582662e-09 2.32582928e-10] [ 1.93266840e-09 1.11582662e-09 2.32582928e-10] [-1.79627826e-25 -2.23165324e-09 2.32582928e-10] [-3.42454214e-09 1.97716033e-09 -1.83500575e-09] [ 1.36627409e-25 -3.95432066e-09 -1.83500575e-09] [ 3.42454214e-09 1.97716033e-09 -1.83500575e-09] [ 3.42454214e-09 -1.97716033e-09 1.83500575e-09] [-3.42454214e-09 -1.97716033e-09 1.83500575e-09] [-1.36627409e-25 3.95432066e-09 1.83500575e-09] [ 3.40925284e-09 -5.88382399e-09 -1.96011640e-09] [ 3.39091463e-09 5.89441157e-09 -1.96011640e-09] [-6.80016747e-09 -1.05875737e-11 -1.96011640e-09] [-6.80016747e-09 1.05875737e-11 1.96011640e-09] [ 3.40925284e-09 5.88382399e-09 1.96011640e-09] [ 3.39091463e-09 -5.89441157e-09 1.96011640e-09] [-3.40925284e-09 5.88382399e-09 1.96011640e-09] [-3.39091463e-09 -5.89441157e-09 1.96011640e-09] [ 6.80016747e-09 1.05875737e-11 1.96011640e-09] [ 6.80016747e-09 -1.05875737e-11 -1.96011640e-09] [-3.40925284e-09 -5.88382399e-09 -1.96011640e-09] [-3.39091463e-09 5.89441157e-09 -1.96011640e-09] [-2.16435149e-09 -1.18800641e-09 1.81206443e-09] [ 2.11101948e-09 -1.28038016e-09 1.81206443e-09] [ 5.33320097e-11 2.46838658e-09 1.81206443e-09] [ 5.33320097e-11 -2.46838658e-09 -1.81206443e-09] [-2.16435149e-09 1.18800641e-09 -1.81206443e-09] [ 2.11101948e-09 1.28038016e-09 -1.81206443e-09] [ 2.16435149e-09 1.18800641e-09 -1.81206443e-09] [-2.11101948e-09 1.28038016e-09 -1.81206443e-09] [-5.33320097e-11 -2.46838658e-09 -1.81206443e-09] [-5.33320097e-11 2.46838658e-09 1.81206443e-09] [ 2.16435149e-09 -1.18800641e-09 1.81206443e-09] [-2.11101948e-09 -1.28038016e-09 1.81206443e-09] [-4.20939982e-10 -1.21005905e-09 1.37606459e-09] [ 1.25841187e-09 2.40484808e-10 1.37606459e-09] [-8.37471888e-10 9.69574244e-10 1.37606459e-09] [-8.37471888e-10 -9.69574244e-10 -1.37606459e-09] [-4.20939982e-10 1.21005905e-09 -1.37606459e-09] [ 1.25841187e-09 -2.40484808e-10 -1.37606459e-09] [ 4.20939982e-10 1.21005905e-09 -1.37606459e-09] [-1.25841187e-09 -2.40484808e-10 -1.37606459e-09] [ 8.37471888e-10 -9.69574244e-10 -1.37606459e-09] [ 8.37471888e-10 9.69574244e-10 1.37606459e-09] [ 4.20939982e-10 -1.21005905e-09 1.37606459e-09] [-1.25841187e-09 2.40484808e-10 1.37606459e-09]] stress = [-8.46928883e-12 -8.46928883e-12 1.33794444e-11 2.02572354e-47 6.56332195e-48 -3.34350109e-27] energy per atom = -4.413354769561443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0