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 15:52:43 -220.696606 1.059773 BFGS: 1 15:52:43 -220.856709 0.266841 BFGS: 2 15:52:43 -220.867654 0.213521 BFGS: 3 15:52:43 -220.874557 0.203755 BFGS: 4 15:52:43 -220.876874 0.197425 BFGS: 5 15:52:43 -220.888718 0.150014 BFGS: 6 15:52:43 -220.898734 0.182623 BFGS: 7 15:52:43 -220.907384 0.132550 BFGS: 8 15:52:43 -220.909636 0.050941 BFGS: 9 15:52:43 -220.910062 0.021656 BFGS: 10 15:52:43 -220.910213 0.018610 BFGS: 11 15:52:43 -220.910332 0.010631 BFGS: 12 15:52:43 -220.910369 0.010712 BFGS: 13 15:52:43 -220.910377 0.011377 BFGS: 14 15:52:43 -220.910382 0.011366 BFGS: 15 15:52:43 -220.910391 0.010516 BFGS: 16 15:52:43 -220.910405 0.008126 BFGS: 17 15:52:43 -220.910423 0.006639 BFGS: 18 15:52:43 -220.910434 0.004165 BFGS: 19 15:52:43 -220.910436 0.001172 BFGS: 20 15:52:43 -220.910437 0.000418 BFGS: 21 15:52:44 -220.910437 0.000171 BFGS: 22 15:52:44 -220.910437 0.000034 BFGS: 23 15:52:44 -220.910437 0.000005 BFGS: 24 15:52:44 -220.910437 0.000001 BFGS: 25 15:52:44 -220.910437 0.000000 BFGS: 26 15:52:44 -220.910437 0.000000 BFGS: 27 15:52:44 -220.910437 0.000000 Minimization converged after 27 steps. Maximum force component: 5.36127206518522e-09 eV/Angstrom Maximum stress component: 3.732461120936722e-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([[2.5073345087430843, 7.97391503217504e-18, 5.117920527403928e-18], [-1.2536672543715417, 2.171415380356885, -5.1642564874651504e-18], [-1.5776868905219904e-16, -3.7110396040507895e-17, 31.00899101316067]]) forces = [[ 2.03909159e-26 4.79618436e-27 -4.00771225e-09] [-2.03906138e-26 -4.79618436e-27 4.00771225e-09] [ 2.03909159e-26 4.79618436e-27 -4.00771225e-09] [-2.03906687e-26 -4.79623194e-27 4.00771225e-09] [ 2.03909159e-26 4.79627952e-27 -4.00771225e-09] [-2.03905039e-26 -4.79616057e-27 4.00771225e-09] [-2.72773191e-26 -6.41609772e-27 5.36127207e-09] [ 2.72773878e-26 6.41612151e-27 -5.36127207e-09] [-2.72773603e-26 -6.41612151e-27 5.36127207e-09] [ 2.72774427e-26 6.41607393e-27 -5.36127207e-09] [-2.72773054e-26 -6.41612151e-27 5.36127207e-09] [ 2.72773603e-26 6.41612151e-27 -5.36127207e-09] [ 1.27922267e-26 3.00940505e-27 -2.51434358e-09] [-1.27921374e-26 -3.00935747e-27 2.51434358e-09] [ 1.27920756e-26 3.00935747e-27 -2.51434358e-09] [-1.27922816e-26 -3.00930989e-27 2.51434358e-09] [ 1.27919932e-26 3.00945263e-27 -2.51434358e-09] [-1.27921305e-26 -3.00926230e-27 2.51434358e-09] [ 8.94999502e-27 2.10500421e-27 -1.75907469e-09] [-8.94996755e-27 -2.10533728e-27 1.75907469e-09] [ 8.94999502e-27 2.10500421e-27 -1.75907469e-09] [-8.94998128e-27 -2.10521832e-27 1.75907469e-09] [ 8.94994694e-27 2.10500421e-27 -1.75907469e-09] [-8.94999502e-27 -2.10519453e-27 1.75907469e-09] [-8.74240493e-27 -2.05647322e-27 1.71828424e-09] [ 8.74240493e-27 2.05647322e-27 -1.71828424e-09] [-8.74251482e-27 -2.05628289e-27 1.71828424e-09] [ 8.74242554e-27 2.05647322e-27 -1.71828424e-09] [-8.74256976e-27 -2.05628289e-27 1.71828424e-09] [ 8.74240493e-27 2.05647322e-27 -1.71828424e-09]] stress = [-3.11234191e-10 -3.11234191e-10 3.73246112e-10 1.11172403e-25 -1.94771105e-25 -2.74811895e-26] energy per atom = -7.363681226153331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0