element(s):
['Fe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['3.7691']
Parameter values for parameter set 1:
['3.449']
Parameter values for parameter set 2:
['3.6011']
model name:
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]]
=========================================
Step Time Energy fmax
BFGS: 0 15:11:42 -15.491211 0.476648
BFGS: 1 15:11:42 -15.500615 0.444102
BFGS: 2 15:11:42 -15.550186 0.221793
BFGS: 3 15:11:42 -15.568979 0.038438
BFGS: 4 15:11:42 -15.569609 0.001212
BFGS: 5 15:11:42 -15.569609 0.000055
BFGS: 6 15:11:42 -15.569609 0.000000
BFGS: 7 15:11:42 -15.569609 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.5442229802543534e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[7.01358735e-50 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.10575929e-34]]
cellpar = Cell([[3.658404742151385, 1.5954485026982427e-32, 6.381016586861654e-34], [-8.219533268079254e-34, 3.658404742151385, -5.0539926987593884e-18], [-5.18770274836564e-34, -5.053992698759384e-18, 3.658404742151385]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.54422298e-12 -2.54422298e-12 -2.54422298e-12 -5.64709057e-32
3.74736295e-37 -9.53113529e-55]
energy per atom = -3.892402277979749
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]]
=========================================
Step Time Energy fmax
BFGS: 0 15:11:44 -15.151931 1.268339
BFGS: 1 15:11:44 -15.217983 1.161776
BFGS: 2 15:11:44 -15.369872 0.861898
BFGS: 3 15:11:44 -15.476122 0.556180
BFGS: 4 15:11:44 -15.539077 0.292446
BFGS: 5 15:11:44 -15.566593 0.083470
BFGS: 6 15:11:44 -15.569502 0.015067
BFGS: 7 15:11:44 -15.569608 0.001149
BFGS: 8 15:11:44 -15.569609 0.000019
BFGS: 9 15:11:44 -15.569609 0.000000
BFGS: 10 15:11:44 -15.569609 0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.990437789544757e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.87028996e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.658404742157578, -8.790850086758514e-33, -3.412132736502195e-33], [-5.4491666652601764e-33, 3.658404742157578, 2.2221274050002285e-17], [1.9088762108305427e-33, 2.2221274050002295e-17, 3.658404742157578]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-5.99043779e-13 -5.99043779e-13 -5.99043779e-13 -5.10331463e-31
3.83729966e-35 1.45459931e-51]
energy per atom = -3.8924022779798007
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
Step Time Energy fmax
BFGS: 0 15:11:46 -15.545861 0.265286
BFGS: 1 15:11:46 -15.548772 0.246710
BFGS: 2 15:11:46 -15.569103 0.034611
BFGS: 3 15:11:46 -15.569594 0.005804
BFGS: 4 15:11:46 -15.569609 0.000204
BFGS: 5 15:11:46 -15.569609 0.000000
BFGS: 6 15:11:46 -15.569609 0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.277079405875369e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.31609956e-35 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.6584047421890227, 3.940164508611401e-33, 1.1952554036686744e-36], [4.987013681501433e-35, 3.6584047421890227, 7.183341995486836e-19], [2.022664769742407e-36, 7.183341995486835e-19, 3.6584047421890227]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 9.27707941e-12 9.27707941e-12 9.27707941e-12 1.39300452e-30
-9.59324915e-36 -1.04102412e-54]
energy per atom = -3.892402277979814
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0