element(s):
['Cu', 'Pt']
AFLOW prototype label:
AB7_cF32_225_a_bd
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8365']
model name:
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Pt', 'Pt']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0. 0.25 0.25]]
spacegroup = 225
cell = [[7.8365, 0, 0], [0, 7.8365, 0], [0, 0, 7.8365]]
=========================================
Step Time Energy fmax
BFGS: 0 17:52:08 -116.176299 2.057498
BFGS: 1 17:52:08 -116.357068 2.042531
BFGS: 2 17:52:09 -116.661501 2.016448
BFGS: 3 17:52:09 -116.961962 1.989567
BFGS: 4 17:52:10 -117.258331 1.961872
BFGS: 5 17:52:10 -117.550482 1.933346
BFGS: 6 17:52:10 -117.838292 1.903974
BFGS: 7 17:52:11 -118.121632 1.873739
BFGS: 8 17:52:11 -118.400370 1.842623
BFGS: 9 17:52:12 -118.674374 1.810610
BFGS: 10 17:52:12 -118.943507 1.777683
BFGS: 11 17:52:13 -119.207632 1.743822
BFGS: 12 17:52:14 -119.466606 1.709010
BFGS: 13 17:52:15 -119.720286 1.673229
BFGS: 14 17:52:16 -119.968526 1.636459
BFGS: 15 17:52:16 -120.211174 1.598682
BFGS: 16 17:52:16 -120.448079 1.559878
BFGS: 17 17:52:17 -120.679085 1.520027
BFGS: 18 17:52:17 -120.904034 1.479109
BFGS: 19 17:52:17 -121.122763 1.437104
BFGS: 20 17:52:17 -121.335109 1.393990
BFGS: 21 17:52:18 -121.540904 1.349746
BFGS: 22 17:52:18 -121.739976 1.304352
BFGS: 23 17:52:18 -121.932150 1.257784
BFGS: 24 17:52:18 -122.117251 1.210020
BFGS: 25 17:52:18 -122.295096 1.161038
BFGS: 26 17:52:18 -122.465500 1.110814
BFGS: 27 17:52:18 -122.628277 1.059326
BFGS: 28 17:52:18 -122.783233 1.006548
BFGS: 29 17:52:18 -122.930175 0.952457
BFGS: 30 17:52:19 -123.068903 0.897027
BFGS: 31 17:52:19 -123.199215 0.840234
BFGS: 32 17:52:19 -123.320904 0.782051
BFGS: 33 17:52:19 -123.433760 0.722454
BFGS: 34 17:52:20 -123.537568 0.661414
BFGS: 35 17:52:20 -123.632111 0.598906
BFGS: 36 17:52:21 -123.717165 0.534901
BFGS: 37 17:52:21 -123.792505 0.469372
BFGS: 38 17:52:21 -123.857899 0.402289
BFGS: 39 17:52:21 -123.913112 0.333625
BFGS: 40 17:52:21 -123.957906 0.263350
BFGS: 41 17:52:22 -123.992035 0.191434
BFGS: 42 17:52:22 -124.015253 0.117846
BFGS: 43 17:52:22 -124.027304 0.042555
BFGS: 44 17:52:23 -124.029080 0.000765
BFGS: 45 17:52:23 -124.029080 0.000005
BFGS: 46 17:52:23 -124.029080 0.000000
Minimization converged after 46 steps.
Maximum force component: 1.7678380121966316e-30 eV/Angstrom
Maximum stress component: 4.177807577450478e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[4.68121249e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.63528835e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.12349100e-48 3.74496999e-49]
[1.87248500e-49 5.00000000e-01 2.10823068e-34]
[7.48993999e-49 0.00000000e+00 5.00000000e-01]
[4.69186593e-37 2.50000000e-01 2.50000000e-01]
[0.00000000e+00 7.50000000e-01 2.50000000e-01]
[4.33457443e-37 2.50000000e-01 7.50000000e-01]
[3.25948091e-37 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 0.00000000e+00 2.50000000e-01]
[2.50000000e-01 3.16234602e-34 7.50000000e-01]
[7.50000000e-01 0.00000000e+00 2.50000000e-01]
[7.50000000e-01 3.16234602e-34 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 1.31764418e-34]
[7.50000000e-01 2.50000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 0.00000000e+00]
[7.50000000e-01 7.50000000e-01 0.00000000e+00]
[2.50000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 5.00000000e-01 7.50000000e-01]
[7.50000000e-01 5.00000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 5.00000000e-01]
[7.50000000e-01 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 7.50000000e-01]
[5.00000000e-01 7.50000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.50000000e-01]
[5.00000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar = Cell([[7.308232290706229, -2.176260486782669e-32, -6.466404672634059e-33], [-9.350598026759683e-33, 7.308232290706229, -5.8891112648987475e-18], [1.21198950825467e-32, -5.889111264898769e-18, 7.308232290706229]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-9.09918479e-64 -8.40755233e-31 -1.19732553e-30]
[-2.76107540e-63 3.19036584e-31 -1.41877446e-30]
[ 2.71327144e-63 -5.93032709e-31 1.17855867e-30]
[-1.87668579e-33 1.04906736e-30 7.43167572e-31]
[-2.40215781e-31 -7.50674315e-33 -1.70778407e-30]
[ 8.25741747e-32 1.12601147e-32 1.62896326e-30]
[ 1.43097291e-31 1.50134863e-32 -1.76783801e-30]
[ 3.55631957e-31 -3.75337158e-33 1.74156441e-30]
[ 3.30296699e-31 8.25741747e-32 -3.75337158e-33]
[-4.63541390e-31 6.08046195e-31 7.50674315e-33]
[ 4.65418075e-31 -6.15552938e-31 4.96024155e-49]
[-4.73863161e-31 -4.51342932e-31 -1.87668579e-33]
[ 7.43167572e-31 -3.75337158e-33 -7.43167572e-31]
[ 2.85256240e-31 1.87668579e-33 4.91691676e-31]
[-4.85123276e-31 -3.75337158e-33 -9.75876610e-31]
[-5.60190708e-31 -7.50674315e-33 7.08448885e-31]
[-3.90350644e-31 -5.96786081e-31 4.80901467e-49]
[ 2.62736010e-31 -6.75606884e-31 5.44416755e-49]
[-6.15552938e-31 6.45579911e-31 1.87668579e-33]
[ 3.80967215e-31 1.20107890e-31 -9.67852009e-50]
[-2.93492695e-64 3.75337158e-31 1.12601147e-31]
[ 6.61869737e-64 -1.67025035e-31 2.70242753e-31]
[-1.41724001e-63 -1.12601147e-32 -8.63275462e-31]
[-4.42204978e-64 -3.74398815e-31 -5.55498993e-31]]
stress = [ 4.17780758e-11 4.17780758e-11 4.17780758e-11 -4.73456709e-27
-2.83665519e-34 3.02852547e-50]
energy per atom = -3.8759087551177056
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0