element(s):
['C', 'Fe']
AFLOW prototype label:
AB2_hP3_191_a_c
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:
['3.9831', '0.6320956']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.33333333 0.66666667 0. ]]
spacegroup = 191
cell = [[3.9831, 0, 0], [-1.99155, 3.4494657858138, 0], [0, 0, 2.5177]]
=========================================
Step Time Energy fmax
BFGS: 0 14:16:34 -11.719921 2.714923
BFGS: 1 14:16:35 -11.927763 2.387734
BFGS: 2 14:16:35 -12.158255 1.858332
BFGS: 3 14:16:35 -12.335580 1.186576
BFGS: 4 14:16:35 -12.448033 1.094469
BFGS: 5 14:16:35 -12.491472 1.071309
BFGS: 6 14:16:35 -12.514784 0.996904
BFGS: 7 14:16:35 -12.560831 0.852435
BFGS: 8 14:16:35 -12.600366 0.730033
BFGS: 9 14:16:35 -12.634033 0.627167
BFGS: 10 14:16:35 -12.662828 0.540250
BFGS: 11 14:16:35 -12.687557 0.466223
BFGS: 12 14:16:35 -12.708851 0.402581
BFGS: 13 14:16:35 -12.727205 0.347286
BFGS: 14 14:16:35 -12.743007 0.298703
BFGS: 15 14:16:35 -12.756564 0.255536
BFGS: 16 14:16:35 -12.768121 0.216794
BFGS: 17 14:16:35 -12.777879 0.181793
BFGS: 18 14:16:35 -12.786007 0.150009
BFGS: 19 14:16:35 -12.792654 0.121222
BFGS: 20 14:16:35 -12.797966 0.095418
BFGS: 21 14:16:35 -12.802089 0.072800
BFGS: 22 14:16:35 -12.805189 0.053789
BFGS: 23 14:16:35 -12.807455 0.038986
BFGS: 24 14:16:35 -12.809111 0.029107
BFGS: 25 14:16:35 -12.810417 0.024890
BFGS: 26 14:16:35 -12.811668 0.026959
BFGS: 27 14:16:35 -12.813187 0.035602
BFGS: 28 14:16:35 -12.815307 0.050645
BFGS: 29 14:16:35 -12.818331 0.071390
BFGS: 30 14:16:35 -12.822508 0.096353
BFGS: 31 14:16:36 -12.827997 0.123387
BFGS: 32 14:16:36 -12.834837 0.149985
BFGS: 33 14:16:36 -12.842946 0.173718
BFGS: 34 14:16:36 -12.852128 0.192682
BFGS: 35 14:16:36 -12.862114 0.205807
BFGS: 36 14:16:36 -12.872606 0.212941
BFGS: 37 14:16:36 -12.883317 0.214695
BFGS: 38 14:16:36 -12.894003 0.212148
BFGS: 39 14:16:36 -12.904479 0.206519
BFGS: 40 14:16:36 -12.914621 0.198913
BFGS: 41 14:16:36 -12.924351 0.190180
BFGS: 42 14:16:37 -12.933629 0.180893
BFGS: 43 14:16:37 -12.942436 0.171394
BFGS: 44 14:16:37 -12.960231 0.910199
BFGS: 45 14:16:37 -13.082610 3.298639
BFGS: 46 14:16:37 -13.137361 0.388122
BFGS: 47 14:16:37 -13.143096 0.217785
BFGS: 48 14:16:37 -13.144109 0.218176
BFGS: 49 14:16:37 -13.146431 0.208016
BFGS: 50 14:16:37 -13.145725 0.218982
BFGS: 51 14:16:37 -13.146633 0.219430
BFGS: 52 14:16:37 -13.036377 3.058011
BFGS: 53 14:16:37 -13.147391 0.219809
BFGS: 54 14:16:37 -13.147165 0.415046
BFGS: 55 14:16:37 -13.147561 0.024235
BFGS: 56 14:16:37 -13.147566 0.008368
BFGS: 57 14:16:38 -13.147568 0.006503
BFGS: 58 14:16:38 -13.147569 0.001701
BFGS: 59 14:16:38 -13.147569 0.000126
BFGS: 60 14:16:38 -13.147569 0.000002
BFGS: 61 14:16:38 -13.147569 0.000000
BFGS: 62 14:16:38 -13.147569 0.000000
Minimization converged after 62 steps.
Maximum force component: 4.8014733432280355e-31 eV/Angstrom
Maximum stress component: 2.2707394831161677e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[3.33333333e-01 6.66666667e-01 0.00000000e+00]
[6.66666667e-01 3.33333333e-01 2.04565474e-35]]
cellpar = Cell([[3.6519543393137175, 6.176007182245548e-17, -2.582230822161125e-36], [-1.8259771696568587, 3.162685231306491, -3.739202623090453e-36], [-2.000432852870053e-35, -7.837162501070416e-35, 4.311353978553054]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 4.80147334e-31 8.12001769e-48 -3.39503491e-67]
[-4.80147334e-31 -8.12001769e-48 -4.15168286e-34]]
stress = [ 7.55527127e-11 7.55527127e-11 2.27073948e-10 -1.50660553e-34
-1.30475866e-34 -1.93476686e-26]
energy per atom = -4.382522910641162
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0