element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 09:37:53 -71.232771 1.071743 BFGS: 1 09:37:53 -71.311005 0.629293 BFGS: 2 09:37:53 -71.355027 0.232085 BFGS: 3 09:37:53 -71.358306 0.229158 BFGS: 4 09:37:53 -71.376623 0.171885 BFGS: 5 09:37:53 -71.379031 0.150947 BFGS: 6 09:37:53 -71.385660 0.098588 BFGS: 7 09:37:53 -71.387467 0.102923 BFGS: 8 09:37:53 -71.389766 0.087929 BFGS: 9 09:37:53 -71.391795 0.077139 BFGS: 10 09:37:53 -71.393487 0.057549 BFGS: 11 09:37:53 -71.394054 0.042041 BFGS: 12 09:37:53 -71.394248 0.043279 BFGS: 13 09:37:53 -71.394431 0.042013 BFGS: 14 09:37:53 -71.394698 0.037346 BFGS: 15 09:37:54 -71.394968 0.032642 BFGS: 16 09:37:54 -71.395194 0.025337 BFGS: 17 09:37:54 -71.395384 0.023176 BFGS: 18 09:37:54 -71.395567 0.022216 BFGS: 19 09:37:54 -71.395704 0.020813 BFGS: 20 09:37:54 -71.395769 0.013039 BFGS: 21 09:37:54 -71.395790 0.006415 BFGS: 22 09:37:54 -71.395797 0.004561 BFGS: 23 09:37:54 -71.395801 0.005024 BFGS: 24 09:37:54 -71.395803 0.005023 BFGS: 25 09:37:54 -71.395804 0.004746 BFGS: 26 09:37:54 -71.395806 0.004063 BFGS: 27 09:37:54 -71.395810 0.003328 BFGS: 28 09:37:54 -71.395815 0.003591 BFGS: 29 09:37:54 -71.395818 0.002953 BFGS: 30 09:37:54 -71.395820 0.001829 BFGS: 31 09:37:54 -71.395820 0.001439 BFGS: 32 09:37:54 -71.395821 0.001180 BFGS: 33 09:37:54 -71.395821 0.000940 BFGS: 34 09:37:54 -71.395821 0.000481 BFGS: 35 09:37:54 -71.395821 0.000306 BFGS: 36 09:37:54 -71.395821 0.000313 BFGS: 37 09:37:54 -71.395821 0.000313 BFGS: 38 09:37:54 -71.395821 0.000304 BFGS: 39 09:37:54 -71.395821 0.000274 BFGS: 40 09:37:54 -71.395821 0.000250 BFGS: 41 09:37:54 -71.395821 0.000219 BFGS: 42 09:37:54 -71.395821 0.000131 BFGS: 43 09:37:54 -71.395821 0.000049 BFGS: 44 09:37:54 -71.395821 0.000016 BFGS: 45 09:37:54 -71.395821 0.000005 BFGS: 46 09:37:54 -71.395821 0.000001 BFGS: 47 09:37:54 -71.395821 0.000000 BFGS: 48 09:37:54 -71.395821 0.000000 BFGS: 49 09:37:54 -71.395821 0.000000 Minimization converged after 49 steps. Maximum force component: 1.132803170711405e-09 eV/Angstrom Maximum stress component: 2.400617503001094e-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'] basis = [[9.45709161e-01 1.21123233e-33 8.75466980e-01] [5.42908388e-02 0.00000000e+00 1.24533020e-01] [4.45709161e-01 5.00000000e-01 8.75466980e-01] [5.54290839e-01 5.00000000e-01 1.24533020e-01] [4.42318401e-01 0.00000000e+00 6.53772001e-01] [5.57681599e-01 0.00000000e+00 3.46227999e-01] [9.42318401e-01 5.00000000e-01 6.53772001e-01] [5.76815993e-02 5.00000000e-01 3.46227999e-01] [7.85802255e-01 0.00000000e+00 5.80197072e-02] [2.14197745e-01 0.00000000e+00 9.41980293e-01] [2.85802255e-01 5.00000000e-01 5.80197072e-02] [7.14197745e-01 5.00000000e-01 9.41980293e-01] [2.73214200e-01 0.00000000e+00 5.77866618e-01] [7.26785800e-01 0.00000000e+00 4.22133382e-01] [7.73214200e-01 5.00000000e-01 5.77866618e-01] [2.26785800e-01 5.00000000e-01 4.22133382e-01]] cellpar = Cell([[13.807258510010554, -5.676610493260838e-18, 0.09766732070030266], [-1.5846656932765966e-18, 3.8558912237417116, 1.8373976813021883e-19], [0.7973516264395634, -1.635200500079306e-20, 6.282672461815429]]) forces = [[ 7.18621086e-10 -2.39491141e-28 1.13280317e-09] [-7.18621086e-10 2.39491141e-28 -1.13280317e-09] [ 7.18621086e-10 -2.39491141e-28 1.13280317e-09] [-7.18621086e-10 2.39491141e-28 -1.13280317e-09] [ 5.89314847e-10 -2.94215922e-28 -1.04238015e-09] [-5.89314847e-10 2.94215922e-28 1.04238015e-09] [ 5.89314847e-10 -2.94215922e-28 -1.04238015e-09] [-5.89314847e-10 2.94215922e-28 1.04238015e-09] [ 4.70229883e-10 -2.26580563e-28 -6.66846904e-10] [-4.70229883e-10 2.26580563e-28 6.66846904e-10] [ 4.70229883e-10 -2.26580563e-28 -6.66846904e-10] [-4.70229883e-10 2.26580563e-28 6.66846904e-10] [ 9.16569320e-11 -1.17181381e-29 5.23927263e-10] [-9.16569320e-11 1.17181381e-29 -5.23927263e-10] [ 9.16569320e-11 -1.17181381e-29 5.23927263e-10] [-9.16569320e-11 1.17181381e-29 -5.23927263e-10]] stress = [ 1.67522147e-11 -2.40061750e-11 2.70051538e-12 -5.33157982e-27 -2.70510797e-12 7.63077855e-30] energy per atom = -4.4622388378039615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0