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_KimJungLee_2010_FeNbC__MO_072689718616_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 17:44:49 -88.328451 0.600363 BFGS: 1 17:44:49 -88.359111 0.333782 BFGS: 2 17:44:49 -88.370698 0.290842 BFGS: 3 17:44:49 -88.374234 0.265082 BFGS: 4 17:44:49 -88.393387 0.105224 BFGS: 5 17:44:49 -88.394499 0.104094 BFGS: 6 17:44:49 -88.394989 0.103739 BFGS: 7 17:44:49 -88.399710 0.137149 BFGS: 8 17:44:49 -88.406015 0.197626 BFGS: 9 17:44:49 -88.412989 0.232892 BFGS: 10 17:44:49 -88.420544 0.253688 BFGS: 11 17:44:49 -88.428479 0.264436 BFGS: 12 17:44:49 -88.436614 0.267143 BFGS: 13 17:44:49 -88.444772 0.262723 BFGS: 14 17:44:49 -88.452778 0.251461 BFGS: 15 17:44:49 -88.460441 0.233141 BFGS: 16 17:44:50 -88.467546 0.207010 BFGS: 17 17:44:50 -88.473823 0.171493 BFGS: 18 17:44:50 -88.478896 0.123280 BFGS: 19 17:44:50 -88.482085 0.052979 BFGS: 20 17:44:50 -88.482579 0.015059 BFGS: 21 17:44:50 -88.482677 0.003485 BFGS: 22 17:44:50 -88.482692 0.000625 BFGS: 23 17:44:50 -88.482692 0.000106 BFGS: 24 17:44:50 -88.482692 0.000004 BFGS: 25 17:44:50 -88.482692 0.000000 BFGS: 26 17:44:50 -88.482692 0.000000 BFGS: 27 17:44:50 -88.482692 0.000000 Minimization converged after 27 steps. Maximum force component: 9.42463799927587e-10 eV/Angstrom Maximum stress component: 1.9725868072877344e-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, 2.569619748520795e-18, -9.801221472118292e-18], [-1.2269640645348263, 2.1251640988355365, -7.104891092918918e-16], [-2.3034254787339434e-16, -1.1619027689864275e-14, 32.51327722333824]]) forces = [[ 2.46891133e-30 -9.23362115e-31 3.00968467e-46] [-3.06502928e-30 1.39704906e-30 -4.58043801e-46] [ 1.81481997e-31 -3.14336039e-31 1.05089453e-46] [-1.77449063e-30 8.38229437e-31 -2.75084007e-46] [ 6.19636009e-27 3.12592854e-25 -8.74718784e-10] [ 6.19523087e-27 3.12591456e-25 -8.74718784e-10] [-6.19732800e-27 -3.12591177e-25 8.74718784e-10] [-6.19781195e-27 -3.12591456e-25 8.74718784e-10] [ 6.67678827e-27 3.36799871e-25 -9.42463800e-10] [ 6.67501378e-27 3.36800150e-25 -9.42463800e-10] [-6.67694959e-27 -3.36799591e-25 9.42463800e-10] [-6.67436851e-27 -3.36801268e-25 9.42463800e-10]] stress = [-1.97258681e-11 -1.97258681e-11 -6.44683471e-12 -1.15657180e-26 3.89830820e-27 5.57580554e-27] energy per atom = -7.37355767704195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0