element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 16:48:24 -88.328451 0.600363 BFGS: 1 16:48:24 -88.359111 0.333782 BFGS: 2 16:48:24 -88.370698 0.290842 BFGS: 3 16:48:24 -88.374234 0.265082 BFGS: 4 16:48:24 -88.393387 0.105224 BFGS: 5 16:48:24 -88.394499 0.104094 BFGS: 6 16:48:24 -88.394989 0.103739 BFGS: 7 16:48:24 -88.399710 0.137149 BFGS: 8 16:48:24 -88.406015 0.197626 BFGS: 9 16:48:24 -88.412989 0.232892 BFGS: 10 16:48:24 -88.420544 0.253688 BFGS: 11 16:48:24 -88.428479 0.264436 BFGS: 12 16:48:24 -88.436614 0.267143 BFGS: 13 16:48:24 -88.444772 0.262723 BFGS: 14 16:48:24 -88.452778 0.251461 BFGS: 15 16:48:24 -88.460441 0.233141 BFGS: 16 16:48:24 -88.467546 0.207010 BFGS: 17 16:48:24 -88.473823 0.171493 BFGS: 18 16:48:24 -88.478896 0.123280 BFGS: 19 16:48:24 -88.482085 0.052979 BFGS: 20 16:48:24 -88.482579 0.015059 BFGS: 21 16:48:24 -88.482677 0.003485 BFGS: 22 16:48:24 -88.482692 0.000625 BFGS: 23 16:48:24 -88.482692 0.000106 BFGS: 24 16:48:24 -88.482692 0.000004 BFGS: 25 16:48:24 -88.482692 0.000000 BFGS: 26 16:48:24 -88.482692 0.000000 BFGS: 27 16:48:24 -88.482692 0.000000 Minimization converged after 27 steps. Maximum force component: 9.424326185983668e-10 eV/Angstrom Maximum stress component: 1.9725203328299845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.86164034] [0.66666667 0.33333333 0.36164034] [0.66666667 0.33333333 0.13835966] [0.33333333 0.66666667 0.63835966] [0.33333333 0.66666667 0.13746623] [0.66666667 0.33333333 0.63746623] [0.66666667 0.33333333 0.86253377] [0.33333333 0.66666667 0.36253377]] cellpar = Cell([[2.4539281290696526, -1.659828414403553e-18, -4.989211275087607e-17], [-1.2269640645348263, 2.125164098835537, -1.288966603765478e-15], [-7.685960876440848e-16, -2.0827311077659853e-14, 32.51327722333824]]) forces = [[-4.83951991e-31 -2.79409812e-31 1.82588539e-46] [ 1.45185597e-30 -8.38229437e-31 4.88728712e-46] [ 1.45185597e-30 -2.79409812e-31 1.43230602e-46] [-1.85514930e-30 6.98524531e-31 -3.94154615e-46] [ 2.06756910e-26 5.60307211e-25 -8.74687872e-10] [ 2.06766589e-26 5.60307211e-25 -8.74687872e-10] [-2.06777074e-26 -5.60307071e-25 8.74687872e-10] [-2.06773041e-26 -5.60306093e-25 8.74687872e-10] [ 2.22768171e-26 6.03704725e-25 -9.42432619e-10] [ 2.22802854e-26 6.03703747e-25 -9.42432619e-10] [-2.22768171e-26 -6.03704725e-25 9.42432619e-10] [-2.22815759e-26 -6.03701512e-25 9.42432619e-10]] stress = [-1.97252033e-11 -1.97252033e-11 -6.44681376e-12 -2.56106742e-26 1.49725372e-26 6.03963637e-27] energy per atom = -7.373557677041951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0