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_001 ==== 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 15:23:52 -88.328451 0.600363 BFGS: 1 15:23:52 -88.359111 0.333782 BFGS: 2 15:23:52 -88.370698 0.290842 BFGS: 3 15:23:52 -88.374234 0.265082 BFGS: 4 15:23:52 -88.393387 0.105224 BFGS: 5 15:23:52 -88.394499 0.104094 BFGS: 6 15:23:52 -88.394989 0.103739 BFGS: 7 15:23:52 -88.399710 0.137149 BFGS: 8 15:23:52 -88.406015 0.197626 BFGS: 9 15:23:52 -88.412989 0.232892 BFGS: 10 15:23:52 -88.420544 0.253688 BFGS: 11 15:23:52 -88.428479 0.264436 BFGS: 12 15:23:52 -88.436614 0.267143 BFGS: 13 15:23:52 -88.444772 0.262723 BFGS: 14 15:23:52 -88.452778 0.251461 BFGS: 15 15:23:52 -88.460441 0.233141 BFGS: 16 15:23:52 -88.467546 0.207010 BFGS: 17 15:23:52 -88.473823 0.171493 BFGS: 18 15:23:52 -88.478896 0.123280 BFGS: 19 15:23:52 -88.482085 0.052979 BFGS: 20 15:23:52 -88.482579 0.015059 BFGS: 21 15:23:52 -88.482677 0.003485 BFGS: 22 15:23:52 -88.482692 0.000625 BFGS: 23 15:23:52 -88.482692 0.000106 BFGS: 24 15:23:52 -88.482692 0.000004 BFGS: 25 15:23:52 -88.482692 0.000000 BFGS: 26 15:23:52 -88.482692 0.000000 BFGS: 27 15:23:52 -88.482692 0.000000 Minimization converged after 27 steps. Maximum force component: 9.423984253555116e-10 eV/Angstrom Maximum stress component: 1.9725965941973122e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.56516714e-30 2.96959997e-30 2.50000000e-01] [2.71895071e-30 5.19679995e-30 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.61640337e-01] [6.66666667e-01 3.33333333e-01 3.61640337e-01] [6.66666667e-01 3.33333333e-01 1.38359663e-01] [3.33333333e-01 6.66666667e-01 6.38359663e-01] [3.33333333e-01 6.66666667e-01 1.37466228e-01] [6.66666667e-01 3.33333333e-01 6.37466228e-01] [6.66666667e-01 3.33333333e-01 8.62533772e-01] [3.33333333e-01 6.66666667e-01 3.62533772e-01]] cellpar = Cell([[2.453928129069652, -5.34521058405177e-19, 1.771294133091869e-17], [-1.226964064534826, 2.1251640988355365, 9.870153657660512e-16], [3.162102517192704e-16, 1.5923215394222744e-14, 32.51327722333823]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.03293326e-32 6.98524531e-32 3.24424098e-47] [ 1.61317330e-31 -2.79409812e-31 -1.29769639e-46] [-8.06586652e-31 2.79409812e-31 1.25111957e-46] [-8.50747124e-27 -4.28356473e-25 -8.74653176e-10] [-8.50521279e-27 -4.28357032e-25 -8.74653176e-10] [ 8.50747124e-27 4.28356473e-25 8.74653176e-10] [ 8.50392225e-27 4.28359267e-25 8.74653176e-10] [-9.16504206e-27 -4.61536606e-25 -9.42398425e-10] [-9.16496141e-27 -4.61535628e-25 -9.42398425e-10] [ 9.16665524e-27 4.61536047e-25 9.42398425e-10] [ 9.16496141e-27 4.61536746e-25 9.42398425e-10]] stress = [-1.97259659e-11 -1.97259659e-11 -6.44690805e-12 1.59019637e-26 -5.33916878e-27 8.04635999e-27] energy per atom = -7.373557677041954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0