element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 15:53:53 -59.025414 0.372337 BFGS: 1 15:53:53 -59.028970 0.333274 BFGS: 2 15:53:53 -59.044226 0.182090 BFGS: 3 15:53:53 -59.042828 0.349518 BFGS: 4 15:53:53 -59.045176 0.125392 BFGS: 5 15:53:53 -59.045457 0.125286 BFGS: 6 15:53:53 -59.050811 0.222004 BFGS: 7 15:53:53 -59.055646 0.342773 BFGS: 8 15:53:53 -59.060479 0.418871 BFGS: 9 15:53:53 -59.065354 0.468585 BFGS: 10 15:53:53 -59.070244 0.500138 BFGS: 11 15:53:53 -59.075104 0.517832 BFGS: 12 15:53:53 -59.079883 0.524154 BFGS: 13 15:53:53 -59.084529 0.520602 BFGS: 14 15:53:53 -59.088989 0.508044 BFGS: 15 15:53:53 -59.093205 0.486885 BFGS: 16 15:53:53 -59.097118 0.457125 BFGS: 17 15:53:53 -59.100666 0.418358 BFGS: 18 15:53:53 -59.103778 0.369665 BFGS: 19 15:53:53 -59.106374 0.309351 BFGS: 20 15:53:53 -59.108355 0.234175 BFGS: 21 15:53:53 -59.109586 0.136496 BFGS: 22 15:53:53 -59.109893 0.047067 BFGS: 23 15:53:53 -59.109933 0.025075 BFGS: 24 15:53:53 -59.109959 0.000919 BFGS: 25 15:53:53 -59.109959 0.000658 BFGS: 26 15:53:53 -59.109959 0.000660 BFGS: 27 15:53:53 -59.109959 0.001119 BFGS: 28 15:53:53 -59.109960 0.001883 BFGS: 29 15:53:53 -59.109961 0.002497 BFGS: 30 15:53:53 -59.109962 0.002112 BFGS: 31 15:53:53 -59.109962 0.001024 BFGS: 32 15:53:53 -59.109963 0.001000 BFGS: 33 15:53:53 -59.109963 0.000848 BFGS: 34 15:53:53 -59.109963 0.000546 BFGS: 35 15:53:53 -59.109963 0.000251 BFGS: 36 15:53:53 -59.109963 0.000088 BFGS: 37 15:53:53 -59.109963 0.000014 BFGS: 38 15:53:53 -59.109963 0.000002 BFGS: 39 15:53:53 -59.109963 0.000000 BFGS: 40 15:53:53 -59.109963 0.000000 Minimization converged after 40 steps. Maximum force component: 2.5374803456351684e-09 eV/Angstrom Maximum stress component: 5.5203169033080505e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.08940012e-33 4.16587038e-01 2.50000000e-01] [0.00000000e+00 8.34129619e-02 2.50000000e-01] [2.90805144e-34 9.16587038e-01 7.50000000e-01] [0.00000000e+00 5.83412962e-01 7.50000000e-01] [5.00000000e-01 9.16587038e-01 2.50000000e-01] [5.00000000e-01 5.83412962e-01 2.50000000e-01] [5.00000000e-01 4.16587038e-01 7.50000000e-01] [5.00000000e-01 8.34129619e-02 7.50000000e-01]] cellpar = Cell([[2.45739019265123, -9.98343731885374e-38, 0.0], [-1.794380611098857e-36, 4.246935501979042, 0.0], [0.0, 0.0, 7.363709376523792]]) forces = [[-6.42071444e-33 2.53748035e-09 -1.03937389e-10] [-5.14168996e-33 -2.53748035e-09 -1.03937389e-10] [-1.07211554e-45 2.53748035e-09 1.03937389e-10] [-3.02896727e-32 -2.53748035e-09 1.03937389e-10] [-6.42071444e-33 2.53748035e-09 -1.03937389e-10] [-5.14168996e-33 -2.53748035e-09 -1.03937389e-10] [-1.07211554e-45 2.53748035e-09 1.03937389e-10] [-3.02896727e-32 -2.53748035e-09 1.03937389e-10]] stress = [-2.75425010e-11 -1.31845005e-11 5.52031690e-11 0.00000000e+00 0.00000000e+00 5.00114115e-48] energy per atom = -7.388745329950529 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.