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_002 ==== 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 16:17:00 -71.232771 1.0717 BFGS: 1 16:17:00 -71.311005 0.6293 BFGS: 2 16:17:00 -71.355027 0.2321 BFGS: 3 16:17:00 -71.358306 0.2292 BFGS: 4 16:17:00 -71.376623 0.1719 BFGS: 5 16:17:00 -71.379031 0.1509 BFGS: 6 16:17:00 -71.385660 0.0986 BFGS: 7 16:17:00 -71.387467 0.1029 BFGS: 8 16:17:00 -71.389766 0.0879 BFGS: 9 16:17:00 -71.391795 0.0771 BFGS: 10 16:17:00 -71.393487 0.0575 BFGS: 11 16:17:00 -71.394054 0.0420 BFGS: 12 16:17:00 -71.394248 0.0433 BFGS: 13 16:17:00 -71.394431 0.0420 BFGS: 14 16:17:00 -71.394698 0.0373 BFGS: 15 16:17:00 -71.394968 0.0326 BFGS: 16 16:17:00 -71.395194 0.0253 BFGS: 17 16:17:00 -71.395384 0.0232 BFGS: 18 16:17:00 -71.395567 0.0222 BFGS: 19 16:17:00 -71.395704 0.0208 BFGS: 20 16:17:00 -71.395769 0.0130 BFGS: 21 16:17:00 -71.395790 0.0064 BFGS: 22 16:17:00 -71.395797 0.0046 BFGS: 23 16:17:00 -71.395801 0.0050 BFGS: 24 16:17:00 -71.395803 0.0050 BFGS: 25 16:17:00 -71.395804 0.0047 BFGS: 26 16:17:00 -71.395806 0.0041 BFGS: 27 16:17:00 -71.395810 0.0033 BFGS: 28 16:17:00 -71.395815 0.0036 BFGS: 29 16:17:00 -71.395818 0.0030 BFGS: 30 16:17:00 -71.395820 0.0018 BFGS: 31 16:17:00 -71.395820 0.0014 BFGS: 32 16:17:00 -71.395821 0.0012 BFGS: 33 16:17:00 -71.395821 0.0009 BFGS: 34 16:17:00 -71.395821 0.0005 BFGS: 35 16:17:00 -71.395821 0.0003 BFGS: 36 16:17:00 -71.395821 0.0003 BFGS: 37 16:17:00 -71.395821 0.0003 BFGS: 38 16:17:00 -71.395821 0.0003 BFGS: 39 16:17:00 -71.395821 0.0003 BFGS: 40 16:17:00 -71.395821 0.0002 BFGS: 41 16:17:00 -71.395821 0.0002 BFGS: 42 16:17:00 -71.395821 0.0001 BFGS: 43 16:17:00 -71.395821 0.0000 BFGS: 44 16:17:00 -71.395821 0.0000 BFGS: 45 16:17:00 -71.395821 0.0000 BFGS: 46 16:17:00 -71.395821 0.0000 BFGS: 47 16:17:00 -71.395821 0.0000 BFGS: 48 16:17:00 -71.395821 0.0000 BFGS: 49 16:17:00 -71.395821 0.0000 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