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_KimJungLee_2009_FeTiC__MO_110119204723_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 15:52:57 -220.062638 3.266231 BFGS: 1 15:52:57 -220.030143 2.445792 BFGS: 2 15:52:57 -220.523152 0.948724 BFGS: 3 15:52:58 -220.567464 0.614366 BFGS: 4 15:52:58 -220.588525 0.355074 BFGS: 5 15:52:58 -220.590817 0.334458 BFGS: 6 15:52:58 -220.604513 0.233991 BFGS: 7 15:52:58 -220.613754 0.295432 BFGS: 8 15:52:58 -220.622039 0.231449 BFGS: 9 15:52:58 -220.627371 0.086023 BFGS: 10 15:52:58 -220.629104 0.070706 BFGS: 11 15:52:59 -220.630161 0.053087 BFGS: 12 15:52:59 -220.630390 0.019582 BFGS: 13 15:52:59 -220.630429 0.008130 BFGS: 14 15:52:59 -220.630433 0.007873 BFGS: 15 15:52:59 -220.630437 0.007240 BFGS: 16 15:52:59 -220.630446 0.005643 BFGS: 17 15:52:59 -220.630459 0.005521 BFGS: 18 15:52:59 -220.630470 0.004095 BFGS: 19 15:53:00 -220.630474 0.001476 BFGS: 20 15:53:00 -220.630475 0.000188 BFGS: 21 15:53:00 -220.630475 0.000017 BFGS: 22 15:53:00 -220.630475 0.000003 BFGS: 23 15:53:00 -220.630475 0.000001 BFGS: 24 15:53:00 -220.630475 0.000000 BFGS: 25 15:53:00 -220.630475 0.000000 BFGS: 26 15:53:00 -220.630475 0.000000 Minimization converged after 26 steps. Maximum force component: 3.4805516987053888e-09 eV/Angstrom Maximum stress component: 1.0145498416828788e-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 5.24119487e-01] [0.00000000e+00 1.01731947e-16 4.75880513e-01] [6.66666667e-01 3.33333333e-01 8.57452820e-01] [6.66666667e-01 3.33333333e-01 8.09213846e-01] [3.33333333e-01 6.66666667e-01 1.90786154e-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 9.42588840e-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 5.74111602e-02] [1.17652012e-17 0.00000000e+00 6.58072396e-01] [0.00000000e+00 1.01731947e-16 3.41927604e-01] [6.66666667e-01 3.33333333e-01 9.91405729e-01] [6.66666667e-01 3.33333333e-01 6.75260937e-01] [3.33333333e-01 6.66666667e-01 3.24739063e-01] [3.33333333e-01 6.66666667e-01 8.59427056e-03] [0.00000000e+00 0.00000000e+00 8.75561969e-01] [0.00000000e+00 0.00000000e+00 1.24438031e-01] [6.66666667e-01 3.33333333e-01 2.08895303e-01] [6.66666667e-01 3.33333333e-01 4.57771364e-01] [3.33333333e-01 6.66666667e-01 5.42228636e-01] [3.33333333e-01 6.66666667e-01 7.91104697e-01] [0.00000000e+00 0.00000000e+00 9.24659652e-01] [0.00000000e+00 0.00000000e+00 7.53403477e-02] [6.66666667e-01 3.33333333e-01 2.57992986e-01] [6.66666667e-01 3.33333333e-01 4.08673681e-01] [3.33333333e-01 6.66666667e-01 5.91326319e-01] [3.33333333e-01 6.66666667e-01 7.42007014e-01]] cellpar = Cell([[2.5143165123824827, 2.6187985350886415e-18, 9.762839398990538e-18], [-1.2571582561912409, 2.1774619728779223, -9.784259868127322e-18], [-1.0093780951205177e-16, -6.992193942494502e-17, 30.885206395122747]]) forces = [[ 7.14208906e-27 4.94739375e-27 -2.18531234e-09] [-7.14178603e-27 -4.94748917e-27 2.18531234e-09] [ 7.14206151e-27 4.94739375e-27 -2.18531234e-09] [-7.14175848e-27 -4.94758460e-27 2.18531234e-09] [ 7.14178603e-27 4.94739375e-27 -2.18531234e-09] [-7.14167584e-27 -4.94756075e-27 2.18531234e-09] [ 5.58255406e-27 3.86697258e-27 -1.70816402e-09] [-5.58277444e-27 -3.86706801e-27 1.70816402e-09] [ 5.58266425e-27 3.86687715e-27 -1.70816402e-09] [-5.58218216e-27 -3.86713958e-27 1.70816402e-09] [ 5.58238877e-27 3.86706801e-27 -1.70816402e-09] [-5.58266253e-27 -3.86716344e-27 1.70816402e-09] [-1.13746157e-26 -7.87962931e-27 3.48055170e-09] [ 1.13745606e-26 7.88010646e-27 -3.48055170e-09] [-1.13743953e-26 -7.87982017e-27 3.48055170e-09] [ 1.13749463e-26 7.87982017e-27 -3.48055170e-09] [-1.13747810e-26 -7.87972474e-27 3.48055170e-09] [ 1.13746708e-26 7.87991560e-27 -3.48055170e-09] [ 7.59196549e-28 5.25793584e-28 -2.32364100e-10] [-7.59334289e-28 -5.26270727e-28 2.32364100e-10] [ 7.59237871e-28 5.25578870e-28 -2.32364100e-10] [-7.59182775e-28 -5.26246870e-28 2.32364100e-10] [ 7.59182775e-28 5.25674299e-28 -2.32364100e-10] [-7.59554672e-28 -5.26294584e-28 2.32364100e-10] [-1.13242892e-26 -7.84427087e-27 3.46493353e-09] [ 1.13241790e-26 7.84417544e-27 -3.46493353e-09] [-1.13240787e-26 -7.84441401e-27 3.46493353e-09] [ 1.13239587e-26 7.84408001e-27 -3.46493353e-09] [-1.13241790e-26 -7.84436630e-27 3.46493353e-09] [ 1.13240688e-26 7.84417544e-27 -3.46493353e-09]] stress = [ 1.01454984e-10 1.01454984e-10 3.86756936e-12 9.61125238e-28 -9.35253448e-28 -1.58240626e-26] energy per atom = -7.3543491517378605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0