element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:23:39 -182.163515 0.289496 BFGS: 1 14:23:41 -182.167925 0.285097 BFGS: 2 14:23:41 -182.199436 0.233746 BFGS: 3 14:23:42 -182.211629 0.219507 BFGS: 4 14:23:42 -182.229729 0.212546 BFGS: 5 14:23:42 -182.247182 0.157432 BFGS: 6 14:23:42 -182.261424 0.123453 BFGS: 7 14:23:42 -182.267329 0.120503 BFGS: 8 14:23:43 -182.274504 0.127061 BFGS: 9 14:23:43 -182.282026 0.108139 BFGS: 10 14:23:43 -182.289013 0.082694 BFGS: 11 14:23:43 -182.292560 0.054932 BFGS: 12 14:23:43 -182.293800 0.034801 BFGS: 13 14:23:43 -182.294206 0.019578 BFGS: 14 14:23:43 -182.294381 0.020529 BFGS: 15 14:23:43 -182.294458 0.020369 BFGS: 16 14:23:43 -182.294507 0.019920 BFGS: 17 14:23:43 -182.294549 0.019503 BFGS: 18 14:23:44 -182.294581 0.019301 BFGS: 19 14:23:44 -182.294609 0.019216 BFGS: 20 14:23:44 -182.294644 0.018998 BFGS: 21 14:23:44 -182.294704 0.018246 BFGS: 22 14:23:44 -182.294812 0.017644 BFGS: 23 14:23:44 -182.294989 0.023199 BFGS: 24 14:23:44 -182.295217 0.031834 BFGS: 25 14:23:44 -182.295405 0.026250 BFGS: 26 14:23:44 -182.295488 0.011465 BFGS: 27 14:23:44 -182.295508 0.003339 BFGS: 28 14:23:44 -182.295513 0.002125 BFGS: 29 14:23:44 -182.295515 0.001378 BFGS: 30 14:23:44 -182.295516 0.001174 BFGS: 31 14:23:44 -182.295516 0.000684 BFGS: 32 14:23:44 -182.295516 0.000272 BFGS: 33 14:23:44 -182.295516 0.000152 BFGS: 34 14:23:44 -182.295516 0.000043 BFGS: 35 14:23:44 -182.295516 0.000008 BFGS: 36 14:23:45 -182.295516 0.000002 BFGS: 37 14:23:45 -182.295516 0.000000 BFGS: 38 14:23:45 -182.295516 0.000000 BFGS: 39 14:23:45 -182.295516 0.000000 Minimization converged after 39 steps. Maximum force component: 1.693564660038005e-09 eV/Angstrom Maximum stress component: 2.1508596879637834e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.12284390e-01] [6.66666663e-01 3.33333337e-01 6.12284390e-01] [6.66666663e-01 3.33333337e-01 3.87715610e-01] [3.33333330e-01 6.66666670e-01 3.87715610e-01] [7.57524154e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.57524160e-01 0.00000000e+00] [2.42475840e-01 2.42475846e-01 0.00000000e+00] [2.42475840e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.42475846e-01 0.00000000e+00] [7.57524154e-01 7.57524160e-01 2.76480080e-36] [8.67366270e-01 7.34732551e-01 5.00000000e-01] [2.65267449e-01 1.32633730e-01 5.00000000e-01] [8.67366270e-01 1.32633730e-01 5.00000000e-01] [1.32633723e-01 2.65267456e-01 5.00000000e-01] [7.34732544e-01 8.67366277e-01 5.00000000e-01] [1.32633723e-01 8.67366277e-01 5.00000000e-01] [3.80800814e-01 3.33333361e-09 8.13326177e-01] [9.99999997e-01 3.80800820e-01 8.13326177e-01] [6.19199180e-01 6.19199186e-01 8.13326177e-01] [6.19199180e-01 3.33333361e-09 8.13326177e-01] [9.99999997e-01 6.19199186e-01 8.13326177e-01] [3.80800814e-01 3.80800820e-01 8.13326177e-01] [9.99999997e-01 3.80800820e-01 1.86673823e-01] [3.80800814e-01 3.33333361e-09 1.86673823e-01] [6.19199180e-01 6.19199186e-01 1.86673823e-01] [9.99999997e-01 6.19199186e-01 1.86673823e-01] [6.19199180e-01 3.33333361e-09 1.86673823e-01] [3.80800814e-01 3.80800820e-01 1.86673823e-01] [7.90883269e-01 5.81766549e-01 6.87633582e-01] [4.18233451e-01 2.09116731e-01 6.87633582e-01] [7.90883269e-01 2.09116731e-01 6.87633582e-01] [2.09116724e-01 4.18233458e-01 6.87633582e-01] [5.81766542e-01 7.90883276e-01 6.87633582e-01] [2.09116724e-01 7.90883276e-01 6.87633582e-01] [5.81766542e-01 7.90883276e-01 3.12366418e-01] [2.09116724e-01 4.18233458e-01 3.12366418e-01] [2.09116724e-01 7.90883276e-01 3.12366418e-01] [4.18233451e-01 2.09116731e-01 3.12366418e-01] [7.90883269e-01 5.81766549e-01 3.12366418e-01] [7.90883269e-01 2.09116731e-01 3.12366418e-01]] cellpar = Cell([[10.119879404234636, 4.634796047928695e-18, 2.853579450057452e-37], [-5.059939702117318, 8.764072647302129, 3.504689507962828e-38], [6.84135829451436e-37, 6.0180089098409054e-36, 10.337377092545147]]) forces = [[-3.63816671e-31 3.42080863e-31 1.69356466e-09] [-8.31580961e-32 1.44034048e-31 1.69356466e-09] [ 4.98948577e-31 -9.85697329e-46 -1.69356466e-09] [-8.31580961e-31 2.88068095e-31 -1.69356466e-09] [ 9.25714464e-10 4.24111313e-28 4.24726701e-32] [-4.62857232e-10 8.01692242e-10 8.49453401e-32] [-4.62857232e-10 -8.01692242e-10 4.24726701e-32] [-9.25714464e-10 -4.24111313e-28 -8.49453401e-32] [ 4.62857232e-10 -8.01692242e-10 -8.49453401e-32] [ 4.62857232e-10 8.01692242e-10 2.93089851e-47] [-1.51611820e-25 1.60391589e-09 3.25256709e-47] [-1.38903191e-09 -8.01957944e-10 -5.54304257e-47] [ 1.38903191e-09 -8.01957944e-10 2.29047548e-47] [ 1.51611820e-25 -1.60391589e-09 -3.25256709e-47] [ 1.38903191e-09 8.01957944e-10 5.54304257e-47] [-1.38903191e-09 8.01957944e-10 -2.29047548e-47] [-1.19235379e-09 -5.47957667e-28 -7.06906033e-10] [ 5.96176894e-10 -1.03260867e-09 -7.06906033e-10] [ 5.96176894e-10 1.03260867e-09 -7.06906033e-10] [ 1.19235379e-09 5.43204544e-28 -7.06906033e-10] [-5.96176894e-10 1.03260867e-09 -7.06906033e-10] [-5.96176894e-10 -1.03260867e-09 -7.06906033e-10] [ 5.96176894e-10 -1.03260867e-09 7.06906033e-10] [-1.19235379e-09 -5.43780680e-28 7.06906033e-10] [ 5.96176894e-10 1.03260867e-09 7.06906033e-10] [-5.96176894e-10 1.03260867e-09 7.06906033e-10] [ 1.19235379e-09 5.47885650e-28 7.06906033e-10] [-5.96176894e-10 -1.03260867e-09 7.06906033e-10] [-1.81242019e-25 -1.56618980e-09 8.11932678e-10] [ 1.35636016e-09 7.83094902e-10 8.11932678e-10] [-1.35636016e-09 7.83094902e-10 8.11932678e-10] [-2.11147108e-25 1.56618980e-09 8.11932678e-10] [-1.35636016e-09 -7.83094902e-10 8.11932678e-10] [ 1.35636016e-09 -7.83094902e-10 8.11932678e-10] [-1.35636016e-09 -7.83094902e-10 -8.11932678e-10] [ 5.04456432e-26 1.56618980e-09 -8.11932678e-10] [ 1.35636016e-09 -7.83094902e-10 -8.11932678e-10] [ 1.35636016e-09 7.83094902e-10 -8.11932678e-10] [-5.04456432e-26 -1.56618980e-09 -8.11932678e-10] [-1.35636016e-09 7.83094902e-10 -8.11932678e-10]] stress = [ 9.43206541e-12 9.43206541e-12 -2.15085969e-11 -2.90243733e-33 5.02716892e-33 2.08287539e-29] energy per atom = -4.5573879054907795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0