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 20:40:57 -15.794506 7.004350 BFGS: 1 20:40:57 -16.453222 6.001573 BFGS: 2 20:40:57 -17.018380 5.083825 BFGS: 3 20:40:57 -17.498238 4.244958 BFGS: 4 20:40:58 -17.900488 3.479196 BFGS: 5 20:40:58 -18.232312 2.781106 BFGS: 6 20:40:58 -18.500436 2.145568 BFGS: 7 20:40:58 -18.711210 1.568463 BFGS: 8 20:40:59 -18.871325 1.057895 BFGS: 9 20:40:59 -18.988129 0.939285 BFGS: 10 20:40:59 -19.068769 0.916545 BFGS: 11 20:40:59 -19.118959 0.895499 BFGS: 12 20:41:00 -19.147701 0.881042 BFGS: 13 20:41:00 -19.171207 0.873146 BFGS: 14 20:41:00 -19.195667 0.870447 BFGS: 15 20:41:00 -19.222315 0.871798 BFGS: 16 20:41:01 -19.251059 0.876634 BFGS: 17 20:41:01 -19.281566 0.884775 BFGS: 18 20:41:01 -19.313494 0.896260 BFGS: 19 20:41:01 -19.346448 0.911236 BFGS: 20 20:41:02 -19.382975 0.931005 BFGS: 21 20:41:02 -19.424643 0.956447 BFGS: 22 20:41:02 -19.472045 0.988120 BFGS: 23 20:41:02 -19.525120 1.026409 BFGS: 24 20:41:03 -19.583555 1.071638 BFGS: 25 20:41:03 -19.647015 1.124079 BFGS: 26 20:41:03 -19.715219 1.183841 BFGS: 27 20:41:03 -19.787956 1.250799 BFGS: 28 20:41:04 -19.865082 1.324884 BFGS: 29 20:41:04 -19.946515 1.405973 BFGS: 30 20:41:04 -20.032228 1.493849 BFGS: 31 20:41:04 -20.122238 1.588209 BFGS: 32 20:41:05 -20.216597 1.688672 BFGS: 33 20:41:05 -20.315384 1.794777 BFGS: 34 20:41:05 -20.418696 1.905930 BFGS: 35 20:41:05 -20.526630 2.021195 BFGS: 36 20:41:06 -20.639257 2.138741 BFGS: 37 20:41:06 -20.756548 2.254513 BFGS: 38 20:41:06 -20.878218 2.360338 BFGS: 39 20:41:07 -21.003580 2.447103 BFGS: 40 20:41:07 -21.131497 2.504723 BFGS: 41 20:41:07 -21.260255 2.520702 BFGS: 42 20:41:07 -21.387355 2.479787 BFGS: 43 20:41:08 -21.510138 2.363338 BFGS: 44 20:41:08 -21.625202 2.149265 BFGS: 45 20:41:08 -21.728025 1.811853 BFGS: 46 20:41:08 -21.812899 1.321255 BFGS: 47 20:41:09 -21.872830 0.642747 BFGS: 48 20:41:09 -21.899314 0.262792 BFGS: 49 20:41:09 -21.905184 0.154857 BFGS: 50 20:41:09 -21.908743 0.010925 BFGS: 51 20:41:10 -21.908754 0.000898 BFGS: 52 20:41:10 -21.908754 0.000003 BFGS: 53 20:41:10 -21.908754 0.000000 BFGS: 54 20:41:10 -21.908754 0.000000 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