element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:28:48 -15.794506 7.004350 BFGS: 1 15:28:48 -16.453222 6.001573 BFGS: 2 15:28:48 -17.018380 5.083825 BFGS: 3 15:28:48 -17.498238 4.244958 BFGS: 4 15:28:48 -17.900488 3.479196 BFGS: 5 15:28:48 -18.232312 2.781106 BFGS: 6 15:28:48 -18.500436 2.145568 BFGS: 7 15:28:48 -18.711210 1.568463 BFGS: 8 15:28:48 -18.871325 1.057895 BFGS: 9 15:28:48 -18.988129 0.939285 BFGS: 10 15:28:48 -19.068769 0.916545 BFGS: 11 15:28:48 -19.118959 0.895499 BFGS: 12 15:28:48 -19.147701 0.881042 BFGS: 13 15:28:48 -19.171207 0.873146 BFGS: 14 15:28:48 -19.195667 0.870447 BFGS: 15 15:28:48 -19.222315 0.871798 BFGS: 16 15:28:48 -19.251059 0.876634 BFGS: 17 15:28:48 -19.281566 0.884775 BFGS: 18 15:28:48 -19.313494 0.896260 BFGS: 19 15:28:48 -19.346448 0.911236 BFGS: 20 15:28:48 -19.382975 0.931005 BFGS: 21 15:28:48 -19.424643 0.956447 BFGS: 22 15:28:48 -19.472045 0.988120 BFGS: 23 15:28:48 -19.525120 1.026409 BFGS: 24 15:28:48 -19.583555 1.071638 BFGS: 25 15:28:49 -19.647015 1.124079 BFGS: 26 15:28:49 -19.715219 1.183841 BFGS: 27 15:28:49 -19.787956 1.250799 BFGS: 28 15:28:49 -19.865082 1.324884 BFGS: 29 15:28:49 -19.946515 1.405973 BFGS: 30 15:28:49 -20.032228 1.493849 BFGS: 31 15:28:49 -20.122238 1.588209 BFGS: 32 15:28:49 -20.216597 1.688672 BFGS: 33 15:28:49 -20.315384 1.794777 BFGS: 34 15:28:49 -20.418696 1.905930 BFGS: 35 15:28:49 -20.526630 2.021195 BFGS: 36 15:28:49 -20.639257 2.138741 BFGS: 37 15:28:49 -20.756548 2.254513 BFGS: 38 15:28:49 -20.878218 2.360338 BFGS: 39 15:28:49 -21.003580 2.447103 BFGS: 40 15:28:49 -21.131497 2.504723 BFGS: 41 15:28:49 -21.260255 2.520702 BFGS: 42 15:28:49 -21.387355 2.479787 BFGS: 43 15:28:49 -21.510138 2.363338 BFGS: 44 15:28:49 -21.625202 2.149265 BFGS: 45 15:28:49 -21.728025 1.811853 BFGS: 46 15:28:49 -21.812899 1.321255 BFGS: 47 15:28:49 -21.872830 0.642747 BFGS: 48 15:28:49 -21.899314 0.262792 BFGS: 49 15:28:49 -21.905184 0.154857 BFGS: 50 15:28:49 -21.908743 0.010925 BFGS: 51 15:28:49 -21.908754 0.000898 BFGS: 52 15:28:49 -21.908754 0.000003 BFGS: 53 15:28:49 -21.908754 0.000000 BFGS: 54 15:28:49 -21.908754 0.000000 Minimization converged after 54 steps. Maximum force component: 8.535092939166155e-30 eV/Angstrom Maximum stress component: 3.6084835512214487e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[5.66597757e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.7762890198159087, 1.6283706952626678e-17, 1.3768035283328443e-30], [-1.3881445099079543, 2.4043368194083774, 2.7536039436316696e-30], [3.1627655931958056e-30, 9.130028319530468e-30, 3.9379157856382037]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.42941684e-61 4.12633054e-61 1.77974718e-31] [ 2.92014116e-30 -2.52891643e-30 -2.17220968e-60] [-4.92773821e-30 8.53509294e-30 3.23590397e-32]] stress = [-2.52564866e-13 -2.52564866e-13 -3.60848355e-13 7.81106009e-33 1.35291529e-32 -7.66612492e-30] energy per atom = -5.477188449722665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0