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 15:22:07 -15.794506 7.0044 BFGS: 1 15:22:07 -16.453222 6.0016 BFGS: 2 15:22:07 -17.018380 5.0838 BFGS: 3 15:22:07 -17.498238 4.2450 BFGS: 4 15:22:07 -17.900488 3.4792 BFGS: 5 15:22:07 -18.232312 2.7811 BFGS: 6 15:22:07 -18.500436 2.1456 BFGS: 7 15:22:07 -18.711210 1.5685 BFGS: 8 15:22:07 -18.871325 1.0579 BFGS: 9 15:22:07 -18.988129 0.9393 BFGS: 10 15:22:07 -19.068769 0.9165 BFGS: 11 15:22:07 -19.118959 0.8955 BFGS: 12 15:22:07 -19.147701 0.8810 BFGS: 13 15:22:07 -19.171207 0.8731 BFGS: 14 15:22:07 -19.195667 0.8704 BFGS: 15 15:22:07 -19.222315 0.8718 BFGS: 16 15:22:07 -19.251059 0.8766 BFGS: 17 15:22:07 -19.281566 0.8848 BFGS: 18 15:22:07 -19.313494 0.8963 BFGS: 19 15:22:07 -19.346448 0.9112 BFGS: 20 15:22:07 -19.382975 0.9310 BFGS: 21 15:22:07 -19.424643 0.9564 BFGS: 22 15:22:07 -19.472045 0.9881 BFGS: 23 15:22:07 -19.525120 1.0264 BFGS: 24 15:22:07 -19.583555 1.0716 BFGS: 25 15:22:07 -19.647015 1.1241 BFGS: 26 15:22:07 -19.715219 1.1838 BFGS: 27 15:22:07 -19.787956 1.2508 BFGS: 28 15:22:07 -19.865082 1.3249 BFGS: 29 15:22:07 -19.946515 1.4060 BFGS: 30 15:22:07 -20.032228 1.4938 BFGS: 31 15:22:07 -20.122238 1.5882 BFGS: 32 15:22:07 -20.216597 1.6887 BFGS: 33 15:22:07 -20.315384 1.7948 BFGS: 34 15:22:07 -20.418696 1.9059 BFGS: 35 15:22:07 -20.526630 2.0212 BFGS: 36 15:22:07 -20.639257 2.1387 BFGS: 37 15:22:07 -20.756548 2.2545 BFGS: 38 15:22:07 -20.878218 2.3603 BFGS: 39 15:22:07 -21.003580 2.4471 BFGS: 40 15:22:07 -21.131497 2.5047 BFGS: 41 15:22:07 -21.260255 2.5207 BFGS: 42 15:22:07 -21.387355 2.4798 BFGS: 43 15:22:07 -21.510138 2.3633 BFGS: 44 15:22:07 -21.625202 2.1493 BFGS: 45 15:22:07 -21.728025 1.8119 BFGS: 46 15:22:07 -21.812899 1.3213 BFGS: 47 15:22:07 -21.872830 0.6427 BFGS: 48 15:22:07 -21.899314 0.2628 BFGS: 49 15:22:07 -21.905184 0.1549 BFGS: 50 15:22:07 -21.908743 0.0109 BFGS: 51 15:22:07 -21.908754 0.0009 BFGS: 52 15:22:07 -21.908754 0.0000 BFGS: 53 15:22:07 -21.908754 0.0000 BFGS: 54 15:22:07 -21.908754 0.0000 Minimization converged after 54 steps. Maximum force component: 5.840282318205689e-30 eV/Angstrom Maximum stress component: 3.61439660540436e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[4.15106697e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 1.94548907e-36 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, 8.236066890922626e-18, -2.10384560292624e-31], [-1.3881445099079543, 2.404336819408376, -4.20766732023348e-31], [-4.833013793552702e-31, -1.3951864552842189e-30, 3.9379157856382037]]) forces = [[-5.11024703e-30 3.79337464e-30 -4.42567311e-61] [ 5.84028232e-30 -2.52891643e-30 -1.29436159e-31] [ 2.19010587e-30 -1.26445821e-30 1.10641514e-61] [-2.13877526e-30 1.17555100e-30 -9.50824624e-62]] stress = [-2.54046061e-13 -2.54046061e-13 -3.61439661e-13 2.08294936e-32 -1.20259137e-32 5.44851460e-29] energy per atom = -5.477188449722664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0