element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 10:42:42 -420.125549 0.794746 BFGS: 1 10:42:42 -420.229652 0.361486 BFGS: 2 10:42:43 -420.245242 0.346412 BFGS: 3 10:42:43 -420.267436 0.314354 BFGS: 4 10:42:43 -420.273491 0.305747 BFGS: 5 10:42:43 -420.292072 0.278927 BFGS: 6 10:42:43 -420.312150 0.249644 BFGS: 7 10:42:43 -420.332978 0.221152 BFGS: 8 10:42:43 -420.353895 0.204648 BFGS: 9 10:42:43 -420.373669 0.172993 BFGS: 10 10:42:43 -420.391408 0.187413 BFGS: 11 10:42:43 -420.406740 0.206220 BFGS: 12 10:42:43 -420.419695 0.208334 BFGS: 13 10:42:43 -420.430526 0.191645 BFGS: 14 10:42:43 -420.439562 0.151460 BFGS: 15 10:42:43 -420.446857 0.087657 BFGS: 16 10:42:43 -420.450957 0.077192 BFGS: 17 10:42:43 -420.454602 0.074811 BFGS: 18 10:42:43 -420.456212 0.073146 BFGS: 19 10:42:43 -420.457852 0.071177 BFGS: 20 10:42:43 -420.459290 0.069130 BFGS: 21 10:42:43 -420.460218 0.067327 BFGS: 22 10:42:43 -420.460692 0.065913 BFGS: 23 10:42:43 -420.461196 0.063725 BFGS: 24 10:42:44 -420.462091 0.058650 BFGS: 25 10:42:44 -420.463361 0.049551 BFGS: 26 10:42:44 -420.464429 0.039851 BFGS: 27 10:42:44 -420.464857 0.035476 BFGS: 28 10:42:44 -420.464974 0.034886 BFGS: 29 10:42:44 -420.465056 0.034526 BFGS: 30 10:42:44 -420.465209 0.032929 BFGS: 31 10:42:44 -420.465457 0.028740 BFGS: 32 10:42:44 -420.465818 0.030622 BFGS: 33 10:42:44 -420.466194 0.031072 BFGS: 34 10:42:44 -420.466441 0.020218 BFGS: 35 10:42:44 -420.466535 0.009595 BFGS: 36 10:42:44 -420.466561 0.007175 BFGS: 37 10:42:44 -420.466570 0.003405 BFGS: 38 10:42:44 -420.466574 0.002636 BFGS: 39 10:42:44 -420.466576 0.001836 BFGS: 40 10:42:44 -420.466577 0.001507 BFGS: 41 10:42:44 -420.466578 0.000819 BFGS: 42 10:42:44 -420.466578 0.000524 BFGS: 43 10:42:44 -420.466578 0.000305 BFGS: 44 10:42:44 -420.466578 0.000245 BFGS: 45 10:42:45 -420.466578 0.000153 BFGS: 46 10:42:45 -420.466578 0.000054 BFGS: 47 10:42:45 -420.466578 0.000027 BFGS: 48 10:42:45 -420.466578 0.000016 BFGS: 49 10:42:45 -420.466578 0.000021 BFGS: 50 10:42:45 -420.466578 0.000029 BFGS: 51 10:42:45 -420.466578 0.000036 BFGS: 52 10:42:45 -420.466578 0.000028 BFGS: 53 10:42:45 -420.466578 0.000010 BFGS: 54 10:42:45 -420.466578 0.000001 BFGS: 55 10:42:45 -420.466578 0.000000 BFGS: 56 10:42:45 -420.466578 0.000000 BFGS: 57 10:42:45 -420.466578 0.000000 BFGS: 58 10:42:45 -420.466578 0.000000 BFGS: 59 10:42:45 -420.466578 0.000000 Minimization converged after 59 steps. Maximum force component: 9.503606149726304e-09 eV/Angstrom Maximum stress component: 2.1318291862978577e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.22800941e-31 7.19726199e-01] [6.66666667e-01 3.33333333e-01 5.30595322e-02] [3.33333333e-01 6.66666667e-01 3.86392866e-01] [1.19677306e-17 9.65470743e-31 4.16471027e-01] [6.66666667e-01 3.33333333e-01 7.49804361e-01] [3.33333333e-01 6.66666667e-01 8.31376939e-02] [5.54457448e-17 1.48533960e-31 1.13582808e-01] [6.66666667e-01 3.33333333e-01 4.46916141e-01] [3.33333333e-01 6.66666667e-01 7.80249475e-01] [3.26531144e-18 8.91203763e-31 4.77250794e-01] [6.66666667e-01 3.33333333e-01 8.10584128e-01] [3.33333333e-01 6.66666667e-01 1.43917461e-01] [0.00000000e+00 1.18827168e-30 8.40662302e-01] [6.66666667e-01 3.33333333e-01 1.73995635e-01] [3.33333333e-01 6.66666667e-01 5.07328968e-01] [4.23939408e-17 1.85667451e-31 2.04440749e-01] [6.66666667e-01 3.33333333e-01 5.37774082e-01] [3.33333333e-01 6.66666667e-01 8.71107416e-01] [1.00000000e+00 4.45601881e-31 9.01442069e-01] [6.66666667e-01 3.33333333e-01 2.34775403e-01] [3.33333333e-01 6.66666667e-01 5.68108736e-01] [0.00000000e+00 3.71334901e-31 5.98186821e-01] [6.66666667e-01 3.33333333e-01 9.31520155e-01] [3.33333333e-01 6.66666667e-01 2.64853488e-01] [2.93527152e-17 1.85667451e-31 2.95300414e-01] [6.66666667e-01 3.33333333e-01 6.28633747e-01] [3.33333333e-01 6.66666667e-01 9.61967081e-01] [0.00000000e+00 1.26253866e-30 6.58947143e-01] [6.66666667e-01 3.33333333e-01 9.92280476e-01] [3.33333333e-01 6.66666667e-01 3.25613810e-01] [6.84877584e-17 1.16042157e-32 2.27236562e-02] [6.66666667e-01 3.33333333e-01 3.56056990e-01] [3.33333333e-01 6.66666667e-01 6.89390323e-01] [0.00000000e+00 4.45601881e-31 6.36422671e-01] [6.66666667e-01 3.33333333e-01 9.69756004e-01] [3.33333333e-01 6.66666667e-01 3.03089337e-01] [3.26232291e-17 2.59934431e-31 2.72699751e-01] [6.66666667e-01 3.33333333e-01 6.06033084e-01] [3.33333333e-01 6.66666667e-01 9.39366417e-01] [0.00000000e+00 0.00000000e+00 5.75707200e-01] [6.66666667e-01 3.33333333e-01 9.09040534e-01] [3.33333333e-01 6.66666667e-01 2.42373867e-01] [0.00000000e+00 4.45601881e-31 8.78898674e-01] [6.66666667e-01 3.33333333e-01 2.12232007e-01] [3.33333333e-01 6.66666667e-01 5.45565341e-01] [4.56646642e-17 3.71334901e-32 1.81840726e-01] [6.66666667e-01 3.33333333e-01 5.15174060e-01] [3.33333333e-01 6.66666667e-01 8.48507393e-01] [0.00000000e+00 4.45601881e-31 8.18182604e-01] [6.66666667e-01 3.33333333e-01 1.51515937e-01] [3.33333333e-01 6.66666667e-01 4.84849271e-01] [6.52666764e-18 8.91203763e-31 4.54707400e-01] [6.66666667e-01 3.33333333e-01 7.88040733e-01] [3.33333333e-01 6.66666667e-01 1.21374066e-01] [5.87166059e-17 9.28337253e-32 9.09827854e-02] [6.66666667e-01 3.33333333e-01 4.24316119e-01] [3.33333333e-01 6.66666667e-01 7.57649452e-01] [1.52292289e-17 4.45601881e-31 3.93991331e-01] [6.66666667e-01 3.33333333e-01 7.27324664e-01] [3.33333333e-01 6.66666667e-01 6.06579976e-02] [0.00000000e+00 2.97067921e-31 6.97182623e-01] [6.66666667e-01 3.33333333e-01 3.05159560e-02] [3.33333333e-01 6.66666667e-01 3.63849289e-01] [1.00000000e+00 1.18827168e-30 1.23601102e-04] [6.66666667e-01 3.33333333e-01 3.33456934e-01] [3.33333333e-01 6.66666667e-01 6.66790268e-01]] cellpar = Cell([[3.0662957790846783, -6.697710471922295e-18, 1.4508449016668578e-16], [-1.5331478895423396, 2.655490040204329, -1.4500983965359887e-16], [4.3914554223036235e-15, -2.279021410013055e-15, 83.9124189201338]]) forces = [[-4.12312837e-25 2.13976847e-25 -7.87851958e-09] [-4.12312837e-25 2.13976847e-25 -7.87851958e-09] [-4.12312837e-25 2.13976847e-25 -7.87851958e-09] [ 2.16577105e-25 -1.12396418e-25 4.13837942e-09] [ 2.16577105e-25 -1.12396418e-25 4.13837942e-09] [ 2.16577107e-25 -1.12396418e-25 4.13837942e-09] [-2.69859675e-25 1.40048325e-25 -5.15650870e-09] [-2.69859675e-25 1.40048325e-25 -5.15650870e-09] [-2.69859675e-25 1.40048325e-25 -5.15650870e-09] [ 4.33755462e-26 -2.25103924e-26 8.28855577e-10] [ 4.33760837e-26 -2.25103924e-26 8.28855577e-10] [ 4.33771588e-26 -2.25113235e-26 8.28855577e-10] [-1.24587116e-25 6.46566291e-26 -2.38062448e-09] [-1.24587116e-25 6.46566291e-26 -2.38062448e-09] [-1.24587116e-25 6.46566291e-26 -2.38062448e-09] [ 8.12816649e-28 -4.21825196e-28 1.55313910e-11] [ 8.12816649e-28 -4.21825196e-28 1.55313910e-11] [ 8.12816649e-28 -4.21825196e-28 1.55313910e-11] [ 1.50170114e-25 -7.79333667e-26 2.86946726e-09] [ 1.50170114e-25 -7.79333667e-26 2.86946726e-09] [ 1.50170114e-25 -7.79333667e-26 2.86946726e-09] [-3.98396190e-25 2.06754563e-25 -7.61259874e-09] [-3.98396190e-25 2.06754563e-25 -7.61259874e-09] [-3.98396459e-25 2.06754796e-25 -7.61259874e-09] [ 3.12132012e-25 -1.61986282e-25 5.96425322e-09] [ 3.12132012e-25 -1.61986282e-25 5.96425322e-09] [ 3.12132012e-25 -1.61986282e-25 5.96425322e-09] [-4.63752246e-25 2.40672214e-25 -8.86142953e-09] [-4.63752246e-25 2.40672214e-25 -8.86142953e-09] [-4.63752246e-25 2.40672214e-25 -8.86142953e-09] [ 4.97359786e-25 -2.58113425e-25 9.50360615e-09] [ 4.97359786e-25 -2.58113425e-25 9.50360615e-09] [ 4.97359786e-25 -2.58113425e-25 9.50360615e-09] [-2.66100756e-26 1.38097569e-26 -5.08468286e-10] [-2.66100756e-26 1.38097569e-26 -5.08468286e-10] [-2.66100756e-26 1.38097569e-26 -5.08468286e-10] [ 6.13250634e-26 -3.18258842e-26 1.17179586e-09] [ 6.13245258e-26 -3.18254187e-26 1.17179586e-09] [ 6.13245258e-26 -3.18254187e-26 1.17179586e-09] [-8.74858932e-26 4.54022175e-26 -1.67169532e-09] [-8.74856245e-26 4.54015192e-26 -1.67169532e-09] [-8.74856245e-26 4.54015192e-26 -1.67169532e-09] [ 2.70800151e-25 -1.40536401e-25 5.17447942e-09] [ 2.70800151e-25 -1.40536401e-25 5.17447942e-09] [ 2.70800151e-25 -1.40536401e-25 5.17447942e-09] [-1.47351087e-25 7.64703841e-26 -2.81560097e-09] [-1.47351087e-25 7.64703841e-26 -2.81560097e-09] [-1.47351087e-25 7.64703841e-26 -2.81560097e-09] [ 1.36527334e-25 -7.08532108e-26 2.60877949e-09] [ 1.36527334e-25 -7.08532108e-26 2.60877949e-09] [ 1.36527334e-25 -7.08532108e-26 2.60877949e-09] [-1.83655643e-26 9.53112585e-27 -3.50931247e-10] [-1.83655643e-26 9.53112585e-27 -3.50931247e-10] [-1.83655643e-26 9.53112585e-27 -3.50931247e-10] [-1.91104218e-26 9.91768244e-27 -3.65164066e-10] [-1.91104218e-26 9.91768244e-27 -3.65164066e-10] [-1.91104218e-26 9.91768244e-27 -3.65164066e-10] [ 1.41353776e-25 -7.33579760e-26 2.70100368e-09] [ 1.41353776e-25 -7.33579760e-26 2.70100368e-09] [ 1.41353776e-25 -7.33579760e-26 2.70100368e-09] [ 1.93187249e-27 -1.00257849e-27 3.69144345e-11] [ 1.93187249e-27 -1.00257849e-27 3.69144345e-11] [ 1.93187249e-27 -1.00257849e-27 3.69144345e-11] [ 1.35464728e-25 -7.03017533e-26 2.58847510e-09] [ 1.35464728e-25 -7.03017533e-26 2.58847510e-09] [ 1.35464728e-25 -7.03017533e-26 2.58847510e-09]] stress = [ 2.13182919e-10 2.13182919e-10 1.59964946e-11 -2.35514636e-25 4.06794348e-25 5.29631947e-26] energy per atom = -6.3707057290349765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0