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_Mendelev_2003_Fe__MO_546673549085_000
==== 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 15:12:50 -15.942870 0.425162
BFGS: 1 15:12:50 -15.950342 0.395115
BFGS: 2 15:12:50 -15.992745 0.179964
BFGS: 3 15:12:50 -16.006589 0.051420
BFGS: 4 15:12:50 -16.008141 0.008550
BFGS: 5 15:12:50 -16.008177 0.001343
BFGS: 6 15:12:50 -16.008178 0.000026
BFGS: 7 15:12:50 -16.008178 0.000000
BFGS: 8 15:12:50 -16.008178 0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5258888600461505e-13 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 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.10578226e-34]]
cellpar = Cell([[3.6583648408466143, -2.0081323985183116e-32, 2.546978943298825e-34], [-2.3570300776058784e-33, 3.6583648408466143, 7.801753048693351e-18], [3.365988497408208e-33, 7.801753048693354e-18, 3.6583648408466143]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.52588886e-13 -3.52588886e-13 -3.52588886e-13 8.01238857e-30
4.31705629e-35 -2.09432355e-51]
energy per atom = -4.002044591328074
===============================================
==== 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 15:12:52 -15.592291 1.254235
BFGS: 1 15:12:52 -15.657347 1.165214
BFGS: 2 15:12:52 -15.811491 0.881380
BFGS: 3 15:12:52 -15.919313 0.553656
BFGS: 4 15:12:52 -15.980506 0.274916
BFGS: 5 15:12:52 -16.005444 0.074596
BFGS: 6 15:12:52 -16.007975 0.019012
BFGS: 7 15:12:52 -16.008175 0.002374
BFGS: 8 15:12:52 -16.008178 0.000099
BFGS: 9 15:12:52 -16.008178 0.000001
BFGS: 10 15:12:52 -16.008178 0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1508057526483661e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0. 0. 0. ]
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]]
cellpar = Cell([[3.6583648408026312, -9.971776593918543e-34, 3.494210854359885e-33], [-7.880257551033199e-33, 3.6583648408026312, -4.360782332454603e-17], [-1.206483467831536e-32, -4.360782332454602e-17, 3.6583648408026312]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.15080575e-11 -1.15080575e-11 -1.15080575e-11 -4.48416984e-28
-1.19918230e-36 -9.15087614e-54]
energy per atom = -4.00204459132812
===============================================
==== 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 15:12:53 -15.986991 0.245549
BFGS: 1 15:12:53 -15.989484 0.228340
BFGS: 2 15:12:53 -16.007376 0.040510
BFGS: 3 15:12:53 -16.008126 0.009899
BFGS: 4 15:12:53 -16.008178 0.000753
BFGS: 5 15:12:53 -16.008178 0.000016
BFGS: 6 15:12:53 -16.008178 0.000000
BFGS: 7 15:12:53 -16.008178 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.930685350677234e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.80546554e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.26445565e-35 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.26445565e-35]]
cellpar = Cell([[3.6583648408476526, 4.7893218677121526e-33, 1.1432209936244259e-32], [5.729885390094333e-33, 3.6583648408476526, -2.089157735228065e-18], [-8.740821754409072e-33, -2.089157735228049e-18, 3.6583648408476526]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-8.93068535e-14 -8.93068535e-14 -8.93068535e-14 4.30963614e-30
-9.59345842e-36 3.40816785e-52]
energy per atom = -4.002044591328138
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0