element(s):
['C', 'Fe']
AFLOW prototype label:
AB2_oP6_58_a_g
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5942', '1.0976013', '0.64781681', '0.25388226', '0.65830555']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.25388226 0.65830555 0. ]]
spacegroup = 58
cell = [[4.5942, 0, 0], [0, 5.0426, 0], [0, 0, 2.9762]]
=========================================
Step Time Energy fmax
BFGS: 0 13:40:29 -21.218574 2.4953
BFGS: 1 13:40:29 -21.487016 2.4672
BFGS: 2 13:40:29 -21.840872 2.4247
BFGS: 3 13:40:29 -22.178784 2.3742
BFGS: 4 13:40:29 -22.503003 2.3116
BFGS: 5 13:40:29 -22.811482 2.2323
BFGS: 6 13:40:29 -23.099321 2.1302
BFGS: 7 13:40:29 -23.359367 1.9978
BFGS: 8 13:40:29 -23.583526 1.8297
BFGS: 9 13:40:29 -23.764794 1.6232
BFGS: 10 13:40:29 -23.899841 1.3809
BFGS: 11 13:40:29 -23.992034 1.1142
BFGS: 12 13:40:29 -24.053491 0.8448
BFGS: 13 13:40:29 -24.101655 0.7113
BFGS: 14 13:40:29 -24.148289 0.7259
BFGS: 15 13:40:29 -24.194619 0.6337
BFGS: 16 13:40:29 -24.234645 0.4365
BFGS: 17 13:40:29 -24.257151 0.4599
BFGS: 18 13:40:29 -24.266820 0.4214
BFGS: 19 13:40:29 -24.283317 0.2766
BFGS: 20 13:40:29 -24.296307 0.2544
BFGS: 21 13:40:29 -24.310828 0.2313
BFGS: 22 13:40:29 -24.318242 0.1376
BFGS: 23 13:40:29 -24.321272 0.1048
BFGS: 24 13:40:29 -24.325223 0.1470
BFGS: 25 13:40:29 -24.340634 0.2271
BFGS: 26 13:40:29 -24.348290 0.1947
BFGS: 27 13:40:29 -24.349840 0.1623
BFGS: 28 13:40:29 -24.351021 0.1452
BFGS: 29 13:40:29 -24.358476 0.1093
BFGS: 30 13:40:29 -24.361256 0.0845
BFGS: 31 13:40:29 -24.362583 0.0415
BFGS: 32 13:40:29 -24.362713 0.0352
BFGS: 33 13:40:29 -24.362900 0.0252
BFGS: 34 13:40:29 -24.362961 0.0116
BFGS: 35 13:40:29 -24.362976 0.0019
BFGS: 36 13:40:29 -24.362977 0.0003
BFGS: 37 13:40:29 -24.362977 0.0000
BFGS: 38 13:40:29 -24.362977 0.0000
BFGS: 39 13:40:29 -24.362977 0.0000
BFGS: 40 13:40:29 -24.362977 0.0000
Minimization converged after 40 steps.
Maximum force component: 3.841366042555563e-09 eV/Angstrom
Maximum stress component: 6.49979368321009e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.22886551 0.61749849 0. ]
[0.77113449 0.38250151 0. ]
[0.27113449 0.11749849 0.5 ]
[0.72886551 0.88250151 0.5 ]]
cellpar = Cell([[3.7831116816783332, -5.848352073106713e-36, 0.0], [-4.655351771862799e-35, 4.764403124224015, 0.0], [0.0, 0.0, 3.212848170388363]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.84136604e-09 1.81803650e-09 0.00000000e+00]
[ 3.84136604e-09 -1.81803650e-09 0.00000000e+00]
[ 3.84136604e-09 1.81803650e-09 0.00000000e+00]
[-3.84136604e-09 -1.81803650e-09 0.00000000e+00]]
stress = [-6.49979368e-10 1.40549883e-10 1.82986224e-10 0.00000000e+00
0.00000000e+00 -8.52919837e-45]
energy per atom = -4.060496113332902
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0