element(s):
['Fe', 'W']
AFLOW prototype label:
A2B_hP12_194_ah_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9329', '1.61848', '0.56253375', '0.16916731']
model name:
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'W']
representative atom coordinates = [[0. 0. 0. ]
[0.83083269 0.66166538 0.25 ]
[0.33333333 0.66666667 0.06253375]]
spacegroup = 194
cell = [[4.9329, 0, 0], [-2.46645, 4.2720167143283, 0], [0, 0, 7.9838]]
=========================================
Step Time Energy fmax
BFGS: 0 17:29:52 -73.865981 1.665837
BFGS: 1 17:29:52 -73.982955 1.625850
BFGS: 2 17:29:53 -74.216186 1.539864
BFGS: 3 17:29:53 -74.434335 1.449667
BFGS: 4 17:29:54 -74.637711 1.353009
BFGS: 5 17:29:55 -74.825990 1.249450
BFGS: 6 17:29:55 -74.998544 1.138566
BFGS: 7 17:29:56 -75.154562 1.020224
BFGS: 8 17:29:57 -75.293128 0.894436
BFGS: 9 17:29:58 -75.413259 0.761092
BFGS: 10 17:29:58 -75.513821 0.618549
BFGS: 11 17:29:59 -75.593379 0.463933
BFGS: 12 17:30:00 -75.650446 0.299945
BFGS: 13 17:30:00 -75.681426 0.112271
BFGS: 14 17:30:01 -75.686202 0.092837
BFGS: 15 17:30:02 -75.687032 0.073577
BFGS: 16 17:30:02 -75.687870 0.024376
BFGS: 17 17:30:03 -75.687955 0.019421
BFGS: 18 17:30:03 -75.688027 0.017506
BFGS: 19 17:30:04 -75.688038 0.017173
BFGS: 20 17:30:05 -75.688062 0.015808
BFGS: 21 17:30:05 -75.688098 0.015725
BFGS: 22 17:30:06 -75.688148 0.016159
BFGS: 23 17:30:07 -75.688176 0.008507
BFGS: 24 17:30:07 -75.688183 0.001720
BFGS: 25 17:30:08 -75.688183 0.000124
BFGS: 26 17:30:08 -75.688183 0.000011
BFGS: 27 17:30:09 -75.688183 0.000001
BFGS: 28 17:30:10 -75.688183 0.000000
BFGS: 29 17:30:10 -75.688183 0.000000
Minimization converged after 29 steps.
Maximum force component: 3.339999071587385e-09 eV/Angstrom
Maximum stress component: 7.92925886899803e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W']
basis = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0.82878441 0.65756881 0.25 ]
[0.34243119 0.17121559 0.25 ]
[0.82878441 0.17121559 0.25 ]
[0.17121559 0.34243119 0.75 ]
[0.65756881 0.82878441 0.75 ]
[0.17121559 0.82878441 0.75 ]
[0.33333333 0.66666667 0.0636778 ]
[0.66666667 0.33333333 0.5636778 ]
[0.66666667 0.33333333 0.9363222 ]
[0.33333333 0.66666667 0.4363222 ]]
cellpar = Cell([[4.664698072792517, 1.0774717731302227e-17, -9.909252611979164e-38], [-2.3323490363962587, 4.03974703202263, 3.4510796552422616e-37], [-3.794192589433932e-37, 2.10488428469771e-36, 7.585795052319157]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 6.63905188e-26 -6.63109238e-10 -4.85153386e-47]
[ 5.74269445e-10 3.31554619e-10 1.20584210e-47]
[-5.74269445e-10 3.31554619e-10 1.24669524e-31]
[-6.63905188e-26 6.63109238e-10 1.24669524e-31]
[-5.74269445e-10 -3.31554619e-10 -1.24669524e-31]
[ 5.74269445e-10 -3.31554619e-10 1.24669524e-31]
[-9.58280715e-32 3.31958177e-32 -3.33999907e-09]
[-1.24576493e-31 8.29895443e-32 -3.33999907e-09]
[ 5.74968429e-32 -3.31958177e-32 3.33999907e-09]
[-7.66624572e-32 9.26596122e-46 3.33999907e-09]]
stress = [-2.78645326e-11 -2.78645326e-11 -7.92925887e-11 -8.04442820e-34
-4.64445279e-34 4.25850070e-27]
energy per atom = -6.3073486136364885
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0