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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 15:35:52 -255.712553 0.7444 BFGS: 1 15:35:52 -255.848420 0.3469 BFGS: 2 15:35:52 -255.914279 0.2977 BFGS: 3 15:35:52 -255.982938 0.3283 BFGS: 4 15:35:52 -256.113510 0.4816 BFGS: 5 15:35:52 -256.207503 0.4021 BFGS: 6 15:35:52 -256.256307 0.2415 BFGS: 7 15:35:52 -256.273128 0.2494 BFGS: 8 15:35:52 -256.281939 0.2486 BFGS: 9 15:35:52 -256.291923 0.2394 BFGS: 10 15:35:52 -256.302044 0.2215 BFGS: 11 15:35:52 -256.313312 0.1958 BFGS: 12 15:35:52 -256.328849 0.1607 BFGS: 13 15:35:52 -256.345963 0.1798 BFGS: 14 15:35:52 -256.363544 0.1798 BFGS: 15 15:35:52 -256.380301 0.1591 BFGS: 16 15:35:52 -256.394319 0.1200 BFGS: 17 15:35:52 -256.403008 0.0613 BFGS: 18 15:35:52 -256.404765 0.0526 BFGS: 19 15:35:52 -256.406287 0.0395 BFGS: 20 15:35:53 -256.406959 0.0342 BFGS: 21 15:35:53 -256.407458 0.0238 BFGS: 22 15:35:53 -256.407645 0.0135 BFGS: 23 15:35:53 -256.407703 0.0107 BFGS: 24 15:35:53 -256.407721 0.0101 BFGS: 25 15:35:53 -256.407736 0.0101 BFGS: 26 15:35:53 -256.407751 0.0105 BFGS: 27 15:35:53 -256.407768 0.0109 BFGS: 28 15:35:53 -256.407793 0.0111 BFGS: 29 15:35:53 -256.407824 0.0108 BFGS: 30 15:35:53 -256.407854 0.0097 BFGS: 31 15:35:53 -256.407875 0.0086 BFGS: 32 15:35:53 -256.407887 0.0079 BFGS: 33 15:35:53 -256.407902 0.0073 BFGS: 34 15:35:53 -256.407931 0.0077 BFGS: 35 15:35:53 -256.407986 0.0129 BFGS: 36 15:35:53 -256.408070 0.0156 BFGS: 37 15:35:53 -256.408148 0.0113 BFGS: 38 15:35:53 -256.408181 0.0038 BFGS: 39 15:35:53 -256.408187 0.0017 BFGS: 40 15:35:53 -256.408188 0.0016 BFGS: 41 15:35:53 -256.408189 0.0010 BFGS: 42 15:35:53 -256.408190 0.0007 BFGS: 43 15:35:53 -256.408190 0.0005 BFGS: 44 15:35:53 -256.408190 0.0003 BFGS: 45 15:35:53 -256.408190 0.0002 BFGS: 46 15:35:53 -256.408190 0.0001 BFGS: 47 15:35:53 -256.408190 0.0000 BFGS: 48 15:35:53 -256.408190 0.0000 BFGS: 49 15:35:53 -256.408190 0.0000 BFGS: 50 15:35:53 -256.408190 0.0000 BFGS: 51 15:35:53 -256.408190 0.0000 BFGS: 52 15:35:53 -256.408190 0.0000 BFGS: 53 15:35:53 -256.408190 0.0000 BFGS: 54 15:35:53 -256.408190 0.0000 Minimization converged after 54 steps. Maximum force component: 5.38281422297658e-09 eV/Angstrom Maximum stress component: 3.605912726927187e-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 4.28837397e-01] [6.66666663e-01 3.33333337e-01 5.71162603e-01] [3.33333330e-01 6.66666670e-01 5.71229480e-01] [6.66666663e-01 3.33333337e-01 4.28770520e-01] [1.33322757e-01 8.66677243e-01 5.00017671e-01] [1.33322757e-01 2.66645523e-01 5.00017671e-01] [7.33354477e-01 8.66677243e-01 5.00017671e-01] [8.66677237e-01 1.33322763e-01 4.99982329e-01] [2.66645517e-01 1.33322763e-01 4.99982329e-01] [8.66677237e-01 7.33354483e-01 4.99982329e-01] [2.08916410e-01 7.91083590e-01 6.18904884e-01] [2.08916410e-01 4.17832830e-01 6.18904884e-01] [5.82167170e-01 7.91083590e-01 6.18904884e-01] [7.91083583e-01 2.08916417e-01 3.81095116e-01] [4.17832823e-01 2.08916417e-01 3.81095116e-01] [7.91083583e-01 5.82167177e-01 3.81095116e-01] [2.08928738e-01 7.91071262e-01 3.81150771e-01] [2.08928738e-01 4.17857486e-01 3.81150771e-01] [5.82142514e-01 7.91071262e-01 3.81150771e-01] [7.91071256e-01 2.08928744e-01 6.18849229e-01] [4.17857479e-01 2.08928744e-01 6.18849229e-01] [7.91071256e-01 5.82142521e-01 6.18849229e-01] [6.19186174e-01 9.99926732e-01 3.00987630e-01] [7.32680211e-05 6.19259452e-01 3.00987630e-01] [3.80740548e-01 3.80813826e-01 3.00987630e-01] [9.99926725e-01 6.19186180e-01 6.99012370e-01] [6.19259445e-01 7.32746878e-05 6.99012370e-01] [3.80813820e-01 3.80740555e-01 6.99012370e-01] [3.80813820e-01 7.32746878e-05 6.99012370e-01] [9.99926725e-01 3.80740555e-01 6.99012370e-01] [6.19259445e-01 6.19186180e-01 6.99012370e-01] [7.32680211e-05 3.80813826e-01 3.00987630e-01] [3.80740548e-01 9.99926732e-01 3.00987630e-01] [6.19186174e-01 6.19259452e-01 3.00987630e-01] [7.55149884e-01 7.54803578e-01 1.79619919e-01] [2.45196422e-01 3.46315233e-04 1.79619919e-01] [9.99653685e-01 2.44850116e-01 1.79619919e-01] [7.54803572e-01 7.55149890e-01 8.20380081e-01] [3.46308566e-04 2.45196428e-01 8.20380081e-01] [2.44850110e-01 9.99653691e-01 8.20380081e-01] [2.44850110e-01 2.45196428e-01 8.20380081e-01] [7.54803572e-01 9.99653691e-01 8.20380081e-01] [3.46308566e-04 7.55149890e-01 8.20380081e-01] [2.45196422e-01 2.44850116e-01 1.79619919e-01] [9.99653685e-01 7.54803578e-01 1.79619919e-01] [7.55149884e-01 3.46315233e-04 1.79619919e-01] [5.80911846e-01 9.13828638e-01 6.02912808e-02] [8.61713625e-02 6.67083219e-01 6.02912808e-02] [3.32916781e-01 4.19088154e-01 6.02912808e-02] [9.13828631e-01 5.80911853e-01 9.39708719e-01] [6.67083212e-01 8.61713692e-02 9.39708719e-01] [4.19088147e-01 3.32916788e-01 9.39708719e-01] [4.19088147e-01 8.61713692e-02 9.39708719e-01] [9.13828631e-01 3.32916788e-01 9.39708719e-01] [6.67083212e-01 5.80911853e-01 9.39708719e-01] [8.61713625e-02 4.19088154e-01 6.02912808e-02] [3.32916781e-01 9.13828638e-01 6.02912808e-02] [5.80911846e-01 6.67083219e-01 6.02912808e-02]] cellpar = Cell([[10.098409428800057, 5.851465608923001e-18, 8.83286798971642e-38], [-5.0492047144000285, 8.74547910315715, 6.115523387641276e-37], [-1.2975445004947764e-35, -1.1374994588640765e-35, 16.267933829408683]]) forces = [[-3.23628516e-30 2.61991969e-46 -3.77369358e-10] [ 1.32770673e-30 -2.29965552e-30 3.77369358e-10] [-1.99156010e-30 1.14982776e-30 -3.27733751e-09] [-3.31926683e-30 -1.14982776e-30 3.27733751e-09] [ 4.13084200e-10 -2.38494274e-10 -7.54634151e-10] [-4.24297079e-26 4.76988548e-10 -7.54634151e-10] [-4.13084200e-10 -2.38494274e-10 -7.54634151e-10] [-4.13084200e-10 2.38494274e-10 7.54634151e-10] [ 4.13084200e-10 2.38494274e-10 7.54634151e-10] [ 4.24297079e-26 -4.76988548e-10 7.54634151e-10] [ 1.05753396e-09 -6.10567517e-10 -2.46760031e-09] [-1.33212322e-25 1.22113503e-09 -2.46760031e-09] [-1.05753396e-09 -6.10567517e-10 -2.46760031e-09] [-1.05753396e-09 6.10567517e-10 2.46760031e-09] [ 1.05753396e-09 6.10567517e-10 2.46760031e-09] [ 1.33212322e-25 -1.22113503e-09 2.46760031e-09] [ 1.19973418e-09 -6.92666852e-10 1.78944752e-09] [ 1.59576830e-25 1.38533370e-09 1.78944752e-09] [-1.19973418e-09 -6.92666852e-10 1.78944752e-09] [-1.19973418e-09 6.92666852e-10 -1.78944752e-09] [ 1.19973418e-09 6.92666852e-10 -1.78944752e-09] [ 1.77737206e-25 -1.38533370e-09 -1.78944752e-09] [ 1.57498764e-09 -3.35088414e-10 3.46752034e-10] [-4.97298740e-10 1.53152351e-09 3.46752034e-10] [-1.07768890e-09 -1.19643510e-09 3.46752034e-10] [-1.07768890e-09 1.19643510e-09 -3.46752034e-10] [ 1.57498764e-09 3.35088414e-10 -3.46752034e-10] [-4.97298740e-10 -1.53152351e-09 -3.46752034e-10] [-1.57498764e-09 3.35088414e-10 -3.46752034e-10] [ 4.97298740e-10 -1.53152351e-09 -3.46752034e-10] [ 1.07768890e-09 1.19643510e-09 -3.46752034e-10] [ 1.07768890e-09 -1.19643510e-09 3.46752034e-10] [-1.57498764e-09 -3.35088414e-10 3.46752034e-10] [ 4.97298740e-10 1.53152351e-09 3.46752034e-10] [ 4.93098578e-10 1.25423899e-09 -1.92377912e-09] [-1.33275211e-09 -2.00083599e-10 -1.92377912e-09] [ 8.39653536e-10 -1.05415539e-09 -1.92377912e-09] [ 8.39653536e-10 1.05415539e-09 1.92377912e-09] [ 4.93098578e-10 -1.25423899e-09 1.92377912e-09] [-1.33275211e-09 2.00083599e-10 1.92377912e-09] [-4.93098578e-10 -1.25423899e-09 1.92377912e-09] [ 1.33275211e-09 2.00083599e-10 1.92377912e-09] [-8.39653536e-10 1.05415539e-09 1.92377912e-09] [-8.39653536e-10 -1.05415539e-09 -1.92377912e-09] [-4.93098578e-10 1.25423899e-09 -1.92377912e-09] [ 1.33275211e-09 -2.00083599e-10 -1.92377912e-09] [-5.34682756e-09 -1.50465145e-09 3.97774513e-09] [ 3.97648016e-09 -3.87816278e-09 3.97774513e-09] [ 1.37034740e-09 5.38281422e-09 3.97774513e-09] [ 1.37034740e-09 -5.38281422e-09 -3.97774513e-09] [-5.34682756e-09 1.50465145e-09 -3.97774513e-09] [ 3.97648016e-09 3.87816278e-09 -3.97774513e-09] [ 5.34682756e-09 1.50465145e-09 -3.97774513e-09] [-3.97648016e-09 3.87816278e-09 -3.97774513e-09] [-1.37034740e-09 -5.38281422e-09 -3.97774513e-09] [-1.37034740e-09 5.38281422e-09 3.97774513e-09] [ 5.34682756e-09 -1.50465145e-09 3.97774513e-09] [-3.97648016e-09 -3.87816278e-09 3.97774513e-09]] stress = [ 2.01329341e-11 2.01329341e-11 3.60591273e-11 4.41062692e-46 1.64591373e-46 -3.76635554e-27] energy per atom = -4.42083086829312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0