element(s):
['Mn', 'Pd']
AFLOW prototype label:
AB3_tI16_139_e_cde
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9538', '3.9808033', '0.87609616', '0.62509211']
model name:
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Mn', 'Pd', 'Pd', 'Pd']
representative atom coordinates = [[0. 0. 0.87609616]
[0. 0.5 0. ]
[0. 0.5 0.25 ]
[0. 0. 0.62509211]]
spacegroup = 139
cell = [[3.9538, 0, 0], [0, 3.9538, 0], [0, 0, 15.7393]]
=========================================
Step Time Energy fmax
BFGS: 0 16:53:59 -68.387378 1.409211
BFGS: 1 16:53:59 -68.467256 1.283233
BFGS: 2 16:53:59 -68.629222 0.973492
BFGS: 3 16:53:59 -68.741651 0.668342
BFGS: 4 16:53:59 -68.807128 0.368256
BFGS: 5 16:53:59 -68.829684 0.127257
BFGS: 6 16:53:59 -68.831438 0.103813
BFGS: 7 16:53:59 -68.835257 0.101846
BFGS: 8 16:53:59 -68.835486 0.094448
BFGS: 9 16:53:59 -68.836064 0.073336
BFGS: 10 16:53:59 -68.836836 0.049588
BFGS: 11 16:53:59 -68.837987 0.067213
BFGS: 12 16:53:59 -68.838808 0.056226
BFGS: 13 16:53:59 -68.839166 0.028506
BFGS: 14 16:53:59 -68.839260 0.015724
BFGS: 15 16:53:59 -68.839290 0.006615
BFGS: 16 16:53:59 -68.839297 0.001359
BFGS: 17 16:53:59 -68.839298 0.000282
BFGS: 18 16:53:59 -68.839298 0.000025
BFGS: 19 16:53:59 -68.839298 0.000002
BFGS: 20 16:53:59 -68.839298 0.000000
BFGS: 21 16:53:59 -68.839298 0.000000
Minimization converged after 21 steps.
Maximum force component: 6.762904186235224e-09 eV/Angstrom
Maximum stress component: 2.041793790525683e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']
basis = [[9.73544644e-35 1.55500877e-32 8.77768920e-01]
[0.00000000e+00 2.74850276e-33 1.22231080e-01]
[5.00000000e-01 5.00000000e-01 3.77768920e-01]
[5.00000000e-01 5.00000000e-01 6.22231080e-01]
[0.00000000e+00 5.00000000e-01 1.00000000e+00]
[5.00000000e-01 0.00000000e+00 1.00000000e+00]
[5.00000000e-01 1.08454433e-32 5.00000000e-01]
[9.71189586e-49 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 5.37319909e-33 2.50000000e-01]
[1.76565117e-34 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 1.82243066e-32 7.50000000e-01]
[0.00000000e+00 1.16873271e-32 6.26143274e-01]
[6.18368919e-35 9.26072101e-33 3.73856726e-01]
[5.00000000e-01 5.00000000e-01 1.26143274e-01]
[5.00000000e-01 5.00000000e-01 8.73856726e-01]]
cellpar = Cell([[3.8889941623698174, -1.7492789879944884e-37, 3.758309717093339e-32], [-4.956725215183738e-37, 3.8889941623698183, 6.169656119247939e-19], [2.7534266068052153e-32, 2.7867452697365424e-18, 15.63128858789593]])
forces = [[-2.39677770e-32 1.20573812e-27 6.76290419e-09]
[-9.58711080e-32 -1.20573812e-27 -6.76290419e-09]
[ 1.19127481e-41 1.20569019e-27 6.76290419e-09]
[-9.58711080e-32 -1.20569019e-27 -6.76290419e-09]
[ 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]
[ 4.24232540e-65 4.29366093e-51 2.40838134e-32]
[ 8.48465080e-65 8.58732186e-51 4.81676268e-32]
[-2.12116270e-65 -2.14683046e-51 -1.20419067e-32]
[ 2.96962778e-64 3.00556265e-50 1.68586694e-31]
[ 1.91742216e-31 -9.77382119e-28 -5.48282641e-09]
[ 9.65791145e-42 9.77430055e-28 5.48282641e-09]
[ 4.79355540e-32 -9.77477990e-28 -5.48282641e-09]
[ 4.79355540e-32 9.77621797e-28 5.48282641e-09]]
stress = [ 6.08662504e-11 6.08662504e-11 -2.04179379e-10 1.64194509e-25
-4.05525706e-34 3.16028660e-49]
energy per atom = -4.302456120402831
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0