element(s):
['Al', 'Pt']
AFLOW prototype label:
AB2_oP12_62_c_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4437', '0.74892077', '1.4520455', '0.30440816', '0.39549436', '0.95865506', '0.7918827', '0.83712741', '0.43172681']
model name:
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Pt', 'Pt']
representative atom coordinates = [[0.30440816 0.25 0.39549436]
[0.95865506 0.25 0.7918827 ]
[0.83712741 0.25 0.43172681]]
spacegroup = 62
cell = [[5.4437, 0, 0], [0, 4.0769, 0], [0, 0, 7.9045]]
=========================================
Step Time Energy fmax
BFGS: 0 14:30:01 -68.890604 1.253091
BFGS: 1 14:30:01 -69.045796 1.122073
BFGS: 2 14:30:01 -69.370191 0.770017
BFGS: 3 14:30:01 -69.561206 0.444627
BFGS: 4 14:30:01 -69.637913 0.401599
BFGS: 5 14:30:01 -69.648029 0.382516
BFGS: 6 14:30:01 -69.668247 0.324409
BFGS: 7 14:30:01 -69.676677 0.288585
BFGS: 8 14:30:01 -69.686594 0.231079
BFGS: 9 14:30:01 -69.696753 0.190263
BFGS: 10 14:30:01 -69.706443 0.164097
BFGS: 11 14:30:01 -69.710836 0.151532
BFGS: 12 14:30:01 -69.712494 0.123046
BFGS: 13 14:30:01 -69.713850 0.104005
BFGS: 14 14:30:01 -69.715612 0.068776
BFGS: 15 14:30:01 -69.717145 0.069519
BFGS: 16 14:30:01 -69.718112 0.064142
BFGS: 17 14:30:01 -69.718590 0.045163
BFGS: 18 14:30:01 -69.718839 0.029141
BFGS: 19 14:30:01 -69.718986 0.025209
BFGS: 20 14:30:01 -69.719090 0.024756
BFGS: 21 14:30:01 -69.719200 0.018779
BFGS: 22 14:30:02 -69.719315 0.020445
BFGS: 23 14:30:02 -69.719399 0.015551
BFGS: 24 14:30:02 -69.719453 0.014448
BFGS: 25 14:30:02 -69.719507 0.018488
BFGS: 26 14:30:02 -69.719589 0.021327
BFGS: 27 14:30:02 -69.719692 0.023978
BFGS: 28 14:30:02 -69.719780 0.022372
BFGS: 29 14:30:02 -69.719837 0.017973
BFGS: 30 14:30:02 -69.719888 0.014226
BFGS: 31 14:30:02 -69.719953 0.011826
BFGS: 32 14:30:02 -69.720014 0.008481
BFGS: 33 14:30:02 -69.720042 0.004597
BFGS: 34 14:30:02 -69.720048 0.005272
BFGS: 35 14:30:02 -69.720050 0.005174
BFGS: 36 14:30:02 -69.720053 0.005583
BFGS: 37 14:30:02 -69.720060 0.006123
BFGS: 38 14:30:02 -69.720071 0.005374
BFGS: 39 14:30:02 -69.720080 0.002875
BFGS: 40 14:30:02 -69.720084 0.000780
BFGS: 41 14:30:02 -69.720084 0.000099
BFGS: 42 14:30:02 -69.720084 0.000011
BFGS: 43 14:30:02 -69.720084 0.000001
BFGS: 44 14:30:02 -69.720084 0.000000
BFGS: 45 14:30:02 -69.720084 0.000000
Minimization converged after 45 steps.
Maximum force component: 2.9851121201643353e-09 eV/Angstrom
Maximum stress component: 2.0262374343503756e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']
basis = [[0.31001032 0.25 0.37939699]
[0.18998968 0.75 0.87939699]
[0.68998968 0.75 0.62060301]
[0.81001032 0.25 0.12060301]
[0.93761056 0.25 0.77711164]
[0.56238944 0.75 0.27711164]
[0.06238944 0.75 0.22288836]
[0.43761056 0.25 0.72288836]
[0.8182097 0.25 0.43822706]
[0.6817903 0.75 0.93822706]
[0.1817903 0.75 0.56177294]
[0.3182097 0.25 0.06177294]]
cellpar = Cell([[5.308614368818119, -5.6361881388264834e-36, 0.0], [4.4834423585804104e-38, 4.088995883862597, 0.0], [0.0, 0.0, 8.00424363991348]])
forces = [[-2.98511212e-09 8.06412249e-31 1.67073357e-09]
[ 2.98511212e-09 -1.61282450e-30 1.67073357e-09]
[ 2.98511212e-09 -8.06412249e-31 -1.67073357e-09]
[-2.98511212e-09 3.16931168e-45 -1.67073357e-09]
[-2.43994334e-09 -8.06412249e-31 1.45390771e-10]
[ 2.43994334e-09 -2.59050267e-45 1.45390771e-10]
[ 2.43994334e-09 8.06412249e-31 -1.45390771e-10]
[-2.43994334e-09 2.59050267e-45 -1.45390771e-10]
[-5.27782030e-10 5.60349389e-46 -1.14995525e-09]
[ 5.27782030e-10 8.06412249e-31 -1.14995525e-09]
[ 5.27782030e-10 -8.06412249e-31 1.14995525e-09]
[-5.27782030e-10 -8.06412249e-31 1.14995525e-09]]
stress = [ 1.48631189e-10 1.50049828e-10 2.02623743e-10 0.00000000e+00
0.00000000e+00 -2.27134235e-33]
energy per atom = -5.810006995405767
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0