element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 13:15:18 -305.667780 0.760210 BFGS: 1 13:15:18 -305.720913 0.315809 BFGS: 2 13:15:18 -305.731838 0.303340 BFGS: 3 13:15:19 -305.753681 0.263306 BFGS: 4 13:15:19 -305.758802 0.252585 BFGS: 5 13:15:19 -305.775881 0.213086 BFGS: 6 13:15:19 -305.787454 0.184211 BFGS: 7 13:15:19 -305.800349 0.183517 BFGS: 8 13:15:19 -305.811597 0.198467 BFGS: 9 13:15:19 -305.825091 0.152656 BFGS: 10 13:15:19 -305.835773 0.108049 BFGS: 11 13:15:19 -305.840433 0.073214 BFGS: 12 13:15:20 -305.841818 0.055351 BFGS: 13 13:15:20 -305.842950 0.071047 BFGS: 14 13:15:20 -305.845092 0.088678 BFGS: 15 13:15:20 -305.847996 0.081447 BFGS: 16 13:15:20 -305.850277 0.056438 BFGS: 17 13:15:20 -305.851033 0.056162 BFGS: 18 13:15:21 -305.851183 0.056319 BFGS: 19 13:15:21 -305.851287 0.055477 BFGS: 20 13:15:21 -305.851524 0.052151 BFGS: 21 13:15:21 -305.851914 0.044877 BFGS: 22 13:15:22 -305.852471 0.032522 BFGS: 23 13:15:22 -305.853011 0.029625 BFGS: 24 13:15:23 -305.853368 0.021568 BFGS: 25 13:15:23 -305.853536 0.013915 BFGS: 26 13:15:23 -305.853609 0.013400 BFGS: 27 13:15:24 -305.853649 0.008973 BFGS: 28 13:15:24 -305.853682 0.009352 BFGS: 29 13:15:24 -305.853720 0.008039 BFGS: 30 13:15:24 -305.853754 0.007420 BFGS: 31 13:15:25 -305.853775 0.006870 BFGS: 32 13:15:25 -305.853784 0.005046 BFGS: 33 13:15:25 -305.853790 0.003598 BFGS: 34 13:15:26 -305.853794 0.002763 BFGS: 35 13:15:26 -305.853795 0.001215 BFGS: 36 13:15:26 -305.853795 0.000338 BFGS: 37 13:15:26 -305.853796 0.000159 BFGS: 38 13:15:26 -305.853796 0.000057 BFGS: 39 13:15:26 -305.853796 0.000011 BFGS: 40 13:15:26 -305.853796 0.000002 BFGS: 41 13:15:26 -305.853796 0.000000 BFGS: 42 13:15:26 -305.853796 0.000000 BFGS: 43 13:15:26 -305.853796 0.000000 Minimization converged after 43 steps. Maximum force component: 4.530354239899263e-09 eV/Angstrom Maximum stress component: 1.4245630564762953e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[9.48190337e-19 0.00000000e+00 9.68948758e-01] [6.66666667e-01 3.33333333e-01 3.02282091e-01] [3.33333333e-01 6.66666667e-01 6.35615424e-01] [4.73851600e-18 0.00000000e+00 8.43744807e-01] [6.66666667e-01 3.33333333e-01 1.77078141e-01] [3.33333333e-01 6.66666667e-01 5.10411474e-01] [8.52250716e-18 0.00000000e+00 7.19017443e-01] [6.66666667e-01 3.33333333e-01 5.23507768e-02] [3.33333333e-01 6.66666667e-01 3.85684110e-01] [8.53102790e-17 0.00000000e+00 5.52383515e-01] [6.66666667e-01 3.33333333e-01 8.85716849e-01] [3.33333333e-01 6.66666667e-01 2.19050182e-01] [8.78350551e-17 0.00000000e+00 4.68605282e-01] [6.66666667e-01 3.33333333e-01 8.01938615e-01] [3.33333333e-01 6.66666667e-01 1.35271949e-01] [9.16227401e-17 0.00000000e+00 3.44254088e-01] [6.66666667e-01 3.33333333e-01 6.77587421e-01] [3.33333333e-01 6.66666667e-01 1.09207545e-02] [9.41539785e-17 1.00000000e+00 2.60475630e-01] [6.66666667e-01 3.33333333e-01 5.93808964e-01] [3.33333333e-01 6.66666667e-01 9.27142297e-01] [9.92027958e-17 1.00000000e+00 9.38138031e-02] [6.66666667e-01 3.33333333e-01 4.27147136e-01] [3.33333333e-01 6.66666667e-01 7.60480470e-01] [1.02045841e-16 1.00000000e+00 1.15848865e-04] [6.66666667e-01 3.33333333e-01 3.33449182e-01] [3.33333333e-01 6.66666667e-01 6.66782516e-01] [3.78926274e-18 0.00000000e+00 8.74911906e-01] [6.66666667e-01 3.33333333e-01 2.08245239e-01] [3.33333333e-01 6.66666667e-01 5.41578572e-01] [7.57516207e-18 0.00000000e+00 7.50034989e-01] [6.66666667e-01 3.33333333e-01 8.33683221e-02] [3.33333333e-01 6.66666667e-01 4.16701655e-01] [8.43630937e-17 0.00000000e+00 5.83372001e-01] [6.66666667e-01 3.33333333e-01 9.16705334e-01] [3.33333333e-01 6.66666667e-01 2.50038667e-01] [8.68888754e-17 0.00000000e+00 4.99688829e-01] [6.66666667e-01 3.33333333e-01 8.33022162e-01] [3.33333333e-01 6.66666667e-01 1.66355495e-01] [9.06747662e-17 0.00000000e+00 3.75243103e-01] [6.66666667e-01 3.33333333e-01 7.08576436e-01] [3.33333333e-01 6.66666667e-01 4.19097695e-02] [9.32058791e-17 1.00000000e+00 2.91559405e-01] [6.66666667e-01 3.33333333e-01 6.24892738e-01] [3.33333333e-01 6.66666667e-01 9.58226072e-01] [9.82557734e-17 1.00000000e+00 1.24830585e-01] [6.66666667e-01 3.33333333e-01 4.58163918e-01] [3.33333333e-01 6.66666667e-01 7.91497252e-01]] cellpar = Cell([[3.0705723861038834, 1.5531448729005214e-17, 8.520258626386717e-18], [-1.5352861930519415, 2.6591936905249622, -8.553622106500671e-18], [3.888625910491986e-16, -3.1835524386115886e-16, 60.86518180352545]]) forces = [[ 1.23243486e-26 -1.00897363e-26 1.92902000e-09] [ 1.23243486e-26 -1.00897363e-26 1.92902000e-09] [ 1.23243486e-26 -1.00897363e-26 1.92902000e-09] [ 1.23503325e-26 -1.01110089e-26 1.93308704e-09] [ 1.23503325e-26 -1.01110089e-26 1.93308704e-09] [ 1.23503325e-26 -1.01110089e-26 1.93308704e-09] [-7.98428134e-28 6.53659646e-28 -1.24970811e-10] [-7.98428134e-28 6.53659646e-28 -1.24970811e-10] [-7.98428134e-28 6.53659646e-28 -1.24970811e-10] [-1.62482199e-26 1.33021436e-26 -2.54318847e-09] [-1.62482199e-26 1.33021436e-26 -2.54318847e-09] [-1.62482199e-26 1.33021436e-26 -2.54318847e-09] [-2.62782011e-26 2.15135200e-26 -4.11309168e-09] [-2.62782011e-26 2.15135200e-26 -4.11309168e-09] [-2.62782011e-26 2.15135200e-26 -4.11309168e-09] [-2.15493790e-26 1.76421131e-26 -3.37293147e-09] [-2.15493790e-26 1.76421131e-26 -3.37293147e-09] [-2.15493790e-26 1.76421131e-26 -3.37293147e-09] [ 1.16237671e-26 -9.51618204e-27 1.81936425e-09] [ 1.16237671e-26 -9.51618204e-27 1.81936425e-09] [ 1.16237671e-26 -9.51618204e-27 1.81936425e-09] [ 2.89440569e-26 -2.36960112e-26 4.53035424e-09] [ 2.89440569e-26 -2.36960112e-26 4.53035424e-09] [ 2.89443261e-26 -2.36962443e-26 4.53035424e-09] [-2.30542920e-26 1.88741727e-26 -3.60843991e-09] [-2.30545611e-26 1.88748720e-26 -3.60843991e-09] [-2.30545611e-26 1.88748720e-26 -3.60843991e-09] [-5.61383576e-27 4.59595264e-27 -8.78683478e-10] [-5.61383576e-27 4.59595264e-27 -8.78683478e-10] [-5.61383576e-27 4.59595264e-27 -8.78683478e-10] [ 1.18048732e-26 -9.66443785e-27 1.84775330e-09] [ 1.18051424e-26 -9.66467093e-27 1.84775330e-09] [ 1.18051424e-26 -9.66467093e-27 1.84775330e-09] [ 5.34310356e-27 -4.37430875e-27 8.36308189e-10] [ 5.34310356e-27 -4.37430875e-27 8.36308189e-10] [ 5.34310356e-27 -4.37430875e-27 8.36308189e-10] [-1.76654877e-26 1.44624368e-26 -2.76502071e-09] [-1.76654877e-26 1.44624368e-26 -2.76502071e-09] [-1.76654877e-26 1.44624368e-26 -2.76502071e-09] [-1.19937155e-27 9.81994446e-28 -1.87432014e-10] [-1.19856413e-27 9.80362875e-28 -1.87432014e-10] [-1.19856413e-27 9.80362875e-28 -1.87432014e-10] [ 2.13712054e-26 -1.74962454e-26 3.34504356e-09] [ 2.13712054e-26 -1.74962454e-26 3.34504356e-09] [ 2.13712054e-26 -1.74962454e-26 3.34504356e-09] [ 8.63960666e-27 -7.07386692e-27 1.35282796e-09] [ 8.63987580e-27 -7.07410001e-27 1.35282796e-09] [ 8.64095236e-27 -7.07410001e-27 1.35282796e-09]] stress = [-1.60452200e-11 -1.60452200e-11 1.42456306e-10 -1.37762746e-25 2.38572322e-25 -3.80196257e-27] energy per atom = -6.371954073280654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0