element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:38:53 -210.055926 0.370482 BFGS: 1 16:38:53 -210.092365 0.195065 BFGS: 2 16:38:53 -210.112780 0.141915 BFGS: 3 16:38:53 -210.117182 0.136555 BFGS: 4 16:38:53 -210.119762 0.131447 BFGS: 5 16:38:53 -210.121441 0.127106 BFGS: 6 16:38:53 -210.124955 0.116273 BFGS: 7 16:38:53 -210.130906 0.120996 BFGS: 8 16:38:53 -210.140584 0.147927 BFGS: 9 16:38:54 -210.149387 0.114912 BFGS: 10 16:38:54 -210.153912 0.036914 BFGS: 11 16:38:55 -210.154421 0.006158 BFGS: 12 16:38:55 -210.154457 0.000910 BFGS: 13 16:38:55 -210.154458 0.000183 BFGS: 14 16:38:55 -210.154458 0.000037 BFGS: 15 16:38:55 -210.154458 0.000002 BFGS: 16 16:38:55 -210.154458 0.000000 BFGS: 17 16:38:56 -210.154458 0.000000 Minimization converged after 17 steps. Maximum force component: 7.2250978764657876e-09 eV/Angstrom Maximum stress component: 1.1364259902527422e-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'] basis = [[2.50000000e-01 1.13450951e-34 5.00000000e-01] [7.50000000e-01 7.56339672e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.89084918e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [9.81776555e-36 5.00000000e-01 2.50000000e-01] [6.31828214e-38 5.00000000e-01 7.50000000e-01] [6.83763009e-01 6.83763009e-01 6.83763009e-01] [3.16236991e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 3.16236991e-01] [1.83763009e-01 1.83763009e-01 8.16236991e-01] [8.16236991e-01 8.16236991e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 1.83763009e-01] [3.16236991e-01 3.16236991e-01 3.16236991e-01] [6.83763009e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 6.83763009e-01] [8.16236991e-01 8.16236991e-01 1.83763009e-01] [1.83763009e-01 1.83763009e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 8.16236991e-01] [0.00000000e+00 3.06722320e-01 1.17771272e-01] [0.00000000e+00 6.93277680e-01 1.17771272e-01] [6.86755185e-39 3.06722320e-01 8.82228728e-01] [0.00000000e+00 6.93277680e-01 8.82228728e-01] [1.17771272e-01 9.45424590e-35 3.06722320e-01] [1.17771272e-01 3.78169836e-35 6.93277680e-01] [8.82228728e-01 9.45424590e-35 3.06722320e-01] [8.82228728e-01 3.78169836e-35 6.93277680e-01] [3.06722320e-01 1.17771272e-01 0.00000000e+00] [6.93277680e-01 1.17771272e-01 0.00000000e+00] [3.06722320e-01 8.82228728e-01 0.00000000e+00] [6.93277680e-01 8.82228728e-01 0.00000000e+00] [8.06722320e-01 5.00000000e-01 3.82228728e-01] [1.93277680e-01 5.00000000e-01 3.82228728e-01] [8.06722320e-01 5.00000000e-01 6.17771272e-01] [1.93277680e-01 5.00000000e-01 6.17771272e-01] [5.00000000e-01 6.17771272e-01 1.93277680e-01] [5.00000000e-01 6.17771272e-01 8.06722320e-01] [5.00000000e-01 3.82228728e-01 1.93277680e-01] [5.00000000e-01 3.82228728e-01 8.06722320e-01] [6.17771272e-01 8.06722320e-01 5.00000000e-01] [6.17771272e-01 1.93277680e-01 5.00000000e-01] [3.82228728e-01 8.06722320e-01 5.00000000e-01] [3.82228728e-01 1.93277680e-01 5.00000000e-01]] cellpar = Cell([[10.185529151518393, 8.036560480301432e-33, 5.519437103157433e-33], [-3.5534171846958684e-32, 10.185529151518393, 3.956120539518071e-18], [-9.823336701894868e-33, 3.956120539518116e-18, 10.185529151518393]]) forces = [[-1.67395120e-31 -5.85882919e-31 -1.67395120e-31] [-2.09243900e-31 7.53278039e-31 3.34790239e-31] [-5.02185359e-31 -2.51092680e-31 -2.51092680e-31] [ 5.02185359e-31 -1.67395120e-31 9.20673158e-31] [-8.36975599e-31 -3.34790239e-31 -3.34790239e-31] [ 6.69580479e-31 5.02185359e-31 -2.51092680e-31] [-4.60598498e-09 -4.60598498e-09 -4.60598498e-09] [ 4.60598498e-09 4.60598498e-09 -4.60598498e-09] [ 4.60598498e-09 -4.60598498e-09 4.60598498e-09] [-4.60598498e-09 4.60598498e-09 4.60598498e-09] [-4.60598498e-09 -4.60598498e-09 4.60598498e-09] [ 4.60598498e-09 4.60598498e-09 4.60598498e-09] [-4.60598498e-09 4.60598498e-09 -4.60598498e-09] [ 4.60598498e-09 -4.60598498e-09 -4.60598498e-09] [ 4.60598498e-09 4.60598498e-09 4.60598498e-09] [-4.60598498e-09 -4.60598498e-09 4.60598498e-09] [-4.60598498e-09 4.60598498e-09 -4.60598498e-09] [ 4.60598498e-09 -4.60598498e-09 -4.60598498e-09] [ 4.60598498e-09 4.60598498e-09 -4.60598498e-09] [-4.60598498e-09 -4.60598498e-09 -4.60598498e-09] [ 4.60598498e-09 -4.60598498e-09 4.60598498e-09] [-4.60598498e-09 4.60598498e-09 4.60598498e-09] [-1.25546340e-31 -2.67979231e-10 7.22509788e-09] [-1.16391919e-31 2.67979231e-10 7.22509788e-09] [ 4.18487799e-32 -2.67979231e-10 -7.22509788e-09] [-1.25546340e-31 2.67979231e-10 -7.22509788e-09] [ 7.22509788e-09 -1.04131819e-28 -2.67979231e-10] [ 7.22509788e-09 1.04001041e-28 2.67979231e-10] [-7.22509788e-09 -1.03917344e-28 -2.67979231e-10] [-7.22509788e-09 1.04126588e-28 2.67979231e-10] [-2.67979231e-10 7.22509788e-09 2.80618760e-27] [ 2.67979231e-10 7.22509788e-09 2.80620852e-27] [-2.67979231e-10 -7.22509788e-09 -2.80614575e-27] [ 2.67979231e-10 -7.22509788e-09 -2.80635500e-27] [-2.67979231e-10 -2.80627130e-27 -7.22509788e-09] [ 2.67979231e-10 -2.80643869e-27 -7.22509788e-09] [-2.67979231e-10 2.80618760e-27 7.22509788e-09] [ 2.67979231e-10 2.80652239e-27 7.22509788e-09] [-1.67395120e-31 7.22509788e-09 2.67979231e-10] [-8.36975599e-32 7.22509788e-09 -2.67979231e-10] [-2.51092680e-31 -7.22509788e-09 2.67979231e-10] [ 8.36975599e-32 -7.22509788e-09 -2.67979231e-10] [ 7.22509788e-09 -2.67979231e-10 -1.04335832e-28] [ 7.22509788e-09 2.67979231e-10 1.04252134e-28] [-7.22509788e-09 -2.67979231e-10 -1.04001041e-28] [-7.22509788e-09 2.67979231e-10 1.04001041e-28]] stress = [ 1.13642599e-11 1.13642599e-11 1.13642599e-11 8.05066057e-28 -9.30678915e-34 -1.05673560e-50] energy per atom = -4.568575168732871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0