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_Lee_2006_FeC__MO_856956178669_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 20:56:45 -220.062638 3.266231 BFGS: 1 20:56:45 -220.030143 2.445791 BFGS: 2 20:56:46 -220.523152 0.948726 BFGS: 3 20:56:46 -220.567464 0.614370 BFGS: 4 20:56:46 -220.588525 0.355075 BFGS: 5 20:56:46 -220.590817 0.334459 BFGS: 6 20:56:46 -220.604513 0.233988 BFGS: 7 20:56:46 -220.613753 0.295425 BFGS: 8 20:56:46 -220.622039 0.231445 BFGS: 9 20:56:46 -220.627371 0.086024 BFGS: 10 20:56:46 -220.629103 0.070705 BFGS: 11 20:56:46 -220.630161 0.053089 BFGS: 12 20:56:46 -220.630390 0.019582 BFGS: 13 20:56:46 -220.630429 0.008130 BFGS: 14 20:56:46 -220.630433 0.007872 BFGS: 15 20:56:46 -220.630437 0.007240 BFGS: 16 20:56:46 -220.630446 0.005643 BFGS: 17 20:56:46 -220.630459 0.005521 BFGS: 18 20:56:46 -220.630470 0.004094 BFGS: 19 20:56:46 -220.630474 0.001476 BFGS: 20 20:56:46 -220.630474 0.000188 BFGS: 21 20:56:46 -220.630475 0.000017 BFGS: 22 20:56:46 -220.630475 0.000003 BFGS: 23 20:56:46 -220.630475 0.000001 BFGS: 24 20:56:47 -220.630475 0.000000 BFGS: 25 20:56:47 -220.630475 0.000000 BFGS: 26 20:56:47 -220.630475 0.000000 Minimization converged after 26 steps. Maximum force component: 3.484885861363789e-09 eV/Angstrom Maximum stress component: 1.0149359869533601e-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 5.24119486e-01] [0.00000000e+00 1.01731947e-16 4.75880514e-01] [6.66666667e-01 3.33333333e-01 8.57452820e-01] [6.66666667e-01 3.33333333e-01 8.09213847e-01] [3.33333333e-01 6.66666667e-01 1.90786153e-01] [3.33333333e-01 6.66666667e-01 1.42547180e-01] [7.38768470e-18 0.00000000e+00 6.09255506e-01] [0.00000000e+00 1.01731947e-16 3.90744494e-01] [6.66666667e-01 3.33333333e-01 9.42588839e-01] [6.66666667e-01 3.33333333e-01 7.24077827e-01] [3.33333333e-01 6.66666667e-01 2.75922173e-01] [3.33333333e-01 6.66666667e-01 5.74111606e-02] [1.17652012e-17 0.00000000e+00 6.58072395e-01] [0.00000000e+00 1.01731947e-16 3.41927605e-01] [6.66666667e-01 3.33333333e-01 9.91405728e-01] [6.66666667e-01 3.33333333e-01 6.75260938e-01] [3.33333333e-01 6.66666667e-01 3.24739062e-01] [3.33333333e-01 6.66666667e-01 8.59427151e-03] [0.00000000e+00 0.00000000e+00 8.75561970e-01] [0.00000000e+00 0.00000000e+00 1.24438030e-01] [6.66666667e-01 3.33333333e-01 2.08895304e-01] [6.66666667e-01 3.33333333e-01 4.57771363e-01] [3.33333333e-01 6.66666667e-01 5.42228637e-01] [3.33333333e-01 6.66666667e-01 7.91104696e-01] [0.00000000e+00 0.00000000e+00 9.24659651e-01] [0.00000000e+00 0.00000000e+00 7.53403489e-02] [6.66666667e-01 3.33333333e-01 2.57992984e-01] [6.66666667e-01 3.33333333e-01 4.08673682e-01] [3.33333333e-01 6.66666667e-01 5.91326318e-01] [3.33333333e-01 6.66666667e-01 7.42007016e-01]] cellpar = Cell([[2.514316524030702, 1.0127279069774306e-18, 9.762850558667744e-18], [-1.2571582620153505, 2.177461982965578, -9.784270986090991e-18], [-1.0093767161967967e-16, -6.992201904160885e-17, 30.88520589148092]]) forces = [[ 7.14340903e-27 4.94883578e-27 -2.18586247e-09] [-7.14338148e-27 -4.94878807e-27 2.18586247e-09] [ 7.14327129e-27 4.94897893e-27 -2.18586247e-09] [-7.14340903e-27 -4.94883578e-27 2.18586247e-09] [ 7.14332638e-27 4.94878807e-27 -2.18586247e-09] [-7.14329884e-27 -4.94883578e-27 2.18586247e-09] [ 5.59829884e-27 3.87724021e-27 -1.71278166e-09] [-5.59780297e-27 -3.87743107e-27 1.71278166e-09] [ 5.59805091e-27 3.87743107e-27 -1.71278166e-09] [-5.59761014e-27 -3.87757421e-27 1.71278166e-09] [ 5.59851922e-27 3.87762193e-27 -1.71278166e-09] [-5.59763769e-27 -3.87762193e-27 1.71278166e-09] [-1.13897568e-26 -7.88906895e-27 3.48488586e-09] [ 1.13895364e-26 7.88916438e-27 -3.48488586e-09] [-1.13895915e-26 -7.88935524e-27 3.48488586e-09] [ 1.13890956e-26 7.88983238e-27 -3.48488586e-09] [-1.13897017e-26 -7.88935524e-27 3.48488586e-09] [ 1.13895915e-26 7.88916438e-27 -3.48488586e-09] [ 7.61501446e-28 5.27296158e-28 -2.32985381e-10] [-7.61763150e-28 -5.27463158e-28 2.32985381e-10] [ 7.61377480e-28 5.27558587e-28 -2.32985381e-10] [-7.61652959e-28 -5.27463158e-28 2.32985381e-10] [ 7.61625411e-28 5.27320015e-28 -2.32985381e-10] [-7.61680507e-28 -5.27320015e-28 2.32985381e-10] [-1.13395480e-26 -7.85516123e-27 3.46968721e-09] [ 1.13395342e-26 7.85513737e-27 -3.46968721e-09] [-1.13394929e-26 -7.85516123e-27 3.46968721e-09] [ 1.13395756e-26 7.85516123e-27 -3.46968721e-09] [-1.13395618e-26 -7.85508966e-27 3.46968721e-09] [ 1.13395067e-26 7.85518509e-27 -3.46968721e-09]] stress = [ 1.01493599e-10 1.01493599e-10 3.93110596e-12 9.73231916e-28 -9.55932834e-28 -2.12614219e-26] energy per atom = -7.354349150201864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0