element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:45:33 -220.696606 1.0598 BFGS: 1 15:45:33 -220.856709 0.2668 BFGS: 2 15:45:33 -220.867654 0.2135 BFGS: 3 15:45:33 -220.874557 0.2038 BFGS: 4 15:45:33 -220.876874 0.1974 BFGS: 5 15:45:33 -220.888718 0.1500 BFGS: 6 15:45:33 -220.898734 0.1826 BFGS: 7 15:45:33 -220.907384 0.1325 BFGS: 8 15:45:33 -220.909636 0.0509 BFGS: 9 15:45:34 -220.910062 0.0217 BFGS: 10 15:45:34 -220.910213 0.0186 BFGS: 11 15:45:34 -220.910332 0.0106 BFGS: 12 15:45:34 -220.910369 0.0107 BFGS: 13 15:45:34 -220.910377 0.0114 BFGS: 14 15:45:34 -220.910382 0.0114 BFGS: 15 15:45:34 -220.910391 0.0105 BFGS: 16 15:45:34 -220.910405 0.0081 BFGS: 17 15:45:34 -220.910423 0.0066 BFGS: 18 15:45:34 -220.910434 0.0042 BFGS: 19 15:45:34 -220.910436 0.0012 BFGS: 20 15:45:34 -220.910437 0.0004 BFGS: 21 15:45:34 -220.910437 0.0002 BFGS: 22 15:45:34 -220.910437 0.0000 BFGS: 23 15:45:34 -220.910437 0.0000 BFGS: 24 15:45:34 -220.910437 0.0000 BFGS: 25 15:45:34 -220.910437 0.0000 BFGS: 26 15:45:34 -220.910437 0.0000 BFGS: 27 15:45:34 -220.910437 0.0000 Minimization converged after 27 steps. Maximum force component: 5.36131763984038e-09 eV/Angstrom Maximum stress component: 3.7324695909339876e-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', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24406635e-01] [0.00000000e+00 1.01731947e-16 4.75593365e-01] [6.66666667e-01 3.33333333e-01 8.57739968e-01] [6.66666667e-01 3.33333333e-01 8.08926698e-01] [3.33333333e-01 6.66666667e-01 1.91073302e-01] [3.33333333e-01 6.66666667e-01 1.42260032e-01] [7.38768470e-18 0.00000000e+00 6.09039729e-01] [0.00000000e+00 1.01731947e-16 3.90960271e-01] [6.66666667e-01 3.33333333e-01 9.42373062e-01] [6.66666667e-01 3.33333333e-01 7.24293605e-01] [3.33333333e-01 6.66666667e-01 2.75706395e-01] [3.33333333e-01 6.66666667e-01 5.76269381e-02] [1.17652012e-17 0.00000000e+00 6.58190883e-01] [0.00000000e+00 1.01731947e-16 3.41809117e-01] [6.66666667e-01 3.33333333e-01 9.91524217e-01] [6.66666667e-01 3.33333333e-01 6.75142450e-01] [3.33333333e-01 6.66666667e-01 3.24857550e-01] [3.33333333e-01 6.66666667e-01 8.47578325e-03] [0.00000000e+00 0.00000000e+00 8.75504455e-01] [0.00000000e+00 0.00000000e+00 1.24495545e-01] [6.66666667e-01 3.33333333e-01 2.08837788e-01] [6.66666667e-01 3.33333333e-01 4.57828878e-01] [3.33333333e-01 6.66666667e-01 5.42171122e-01] [3.33333333e-01 6.66666667e-01 7.91162212e-01] [0.00000000e+00 0.00000000e+00 9.24736676e-01] [0.00000000e+00 0.00000000e+00 7.52633245e-02] [6.66666667e-01 3.33333333e-01 2.58070009e-01] [6.66666667e-01 3.33333333e-01 4.08596658e-01] [3.33333333e-01 6.66666667e-01 5.91403342e-01] [3.33333333e-01 6.66666667e-01 7.41929991e-01]] cellpar = Cell([[2.5073345087430825, 8.021380752236774e-18, 5.1179205274037555e-18], [-1.2536672543715408, 2.171415380356885, -5.164256487464892e-18], [-1.5776868905220101e-16, -3.7110396040506064e-17, 31.008991013160674]]) forces = [[ 2.03909639e-26 4.79640535e-27 -4.00773786e-09] [-2.03909639e-26 -4.79635776e-27 4.00773786e-09] [ 2.03910326e-26 4.79642914e-27 -4.00773786e-09] [-2.03909227e-26 -4.79614365e-27 4.00773786e-09] [ 2.03906617e-26 4.79621502e-27 -4.00773786e-09] [-2.03908128e-26 -4.79633397e-27 4.00773786e-09] [-2.72774857e-26 -6.41628906e-27 5.36131764e-09] [ 2.72774754e-26 6.41618794e-27 -5.36131764e-09] [-2.72775373e-26 -6.41627121e-27 5.36131764e-09] [ 2.72774960e-26 6.41624742e-27 -5.36131764e-09] [-2.72775785e-26 -6.41624742e-27 5.36131764e-09] [ 2.72774960e-26 6.41624742e-27 -5.36131764e-09] [ 1.27925467e-26 3.00920164e-27 -2.51437240e-09] [-1.27926618e-26 -3.00910648e-27 2.51437240e-09] [ 1.27923871e-26 3.00920164e-27 -2.51437240e-09] [-1.27925519e-26 -3.00920164e-27 2.51437240e-09] [ 1.27924351e-26 3.00923733e-27 -2.51437240e-09] [-1.27926343e-26 -3.00915406e-27 2.51437240e-09] [ 8.94965989e-27 2.10495123e-27 -1.75903042e-09] [-8.94945558e-27 -2.10518319e-27 1.75903042e-09] [ 8.94965989e-27 2.10495123e-27 -1.75903042e-09] [-8.94963929e-27 -2.10516534e-27 1.75903042e-09] [ 8.94963242e-27 2.10509397e-27 -1.75903042e-09] [-8.94968736e-27 -2.10518913e-27 1.75903042e-09] [-8.74216924e-27 -2.05629442e-27 1.71825412e-09] [ 8.74210056e-27 2.05636579e-27 -1.71825412e-09] [-8.74197694e-27 -2.05634200e-27 1.71825412e-09] [ 8.74216924e-27 2.05629442e-27 -1.71825412e-09] [-8.74208683e-27 -2.05634200e-27 1.71825412e-09] [ 8.74210056e-27 2.05636579e-27 -1.71825412e-09]] stress = [-3.11236047e-10 -3.11236047e-10 3.73246959e-10 1.11172654e-25 -1.94771553e-25 1.48115518e-25] energy per atom = -7.363681226153336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0