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:
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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 15:20:39 -15.942874 0.425166
BFGS: 1 15:20:39 -15.950346 0.395118
BFGS: 2 15:20:39 -15.992750 0.179966
BFGS: 3 15:20:39 -16.006594 0.051417
BFGS: 4 15:20:39 -16.008145 0.008555
BFGS: 5 15:20:39 -16.008182 0.001344
BFGS: 6 15:20:39 -16.008183 0.000026
BFGS: 7 15:20:39 -16.008183 0.000000
BFGS: 8 15:20:39 -16.008183 0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5484881938474745e-13 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([[3.658364385038673, 1.516413211597698e-34, -3.799259300042094e-33], [2.0907163787791035e-32, 3.658364385038673, 7.160053265429278e-18], [4.595435725779892e-33, 7.160053265429274e-18, 3.658364385038673]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.54848819e-13 -3.54848819e-13 -3.54848819e-13 4.82075637e-30
6.53554518e-35 6.30091148e-52]
energy per atom = -4.0016993289328555
===============================================
==== 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 15:20:40 -15.592301 1.254227
BFGS: 1 15:20:40 -15.657356 1.165206
BFGS: 2 15:20:41 -15.811499 0.881371
BFGS: 3 15:20:41 -15.919319 0.553647
BFGS: 4 15:20:41 -15.980512 0.274911
BFGS: 5 15:20:41 -16.005449 0.074595
BFGS: 6 15:20:41 -16.007980 0.019012
BFGS: 7 15:20:41 -16.008180 0.002374
BFGS: 8 15:20:41 -16.008183 0.000099
BFGS: 9 15:20:41 -16.008183 0.000001
BFGS: 10 15:20:41 -16.008183 0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1522524245310682e-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([[3.658364384994641, -3.810391860982928e-33, -1.3436556260441199e-34], [-4.422100270929051e-33, 3.658364384994641, 9.126511471555295e-18], [4.815861274854211e-34, 9.126511471555295e-18, 3.658364384994641]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.15225242e-11 -1.15225242e-11 -1.15225242e-11 -2.65509887e-28
-9.59346081e-36 -3.07875628e-52]
energy per atom = -4.00169932893286
===============================================
==== 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 15:20:42 -15.986996 0.245543
BFGS: 1 15:20:42 -15.989489 0.228334
BFGS: 2 15:20:42 -16.007381 0.040509
BFGS: 3 15:20:42 -16.008131 0.009899
BFGS: 4 15:20:42 -16.008183 0.000753
BFGS: 5 15:20:42 -16.008183 0.000016
BFGS: 6 15:20:42 -16.008183 0.000000
BFGS: 7 15:20:42 -16.008183 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.974428825332359e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[7.01366472e-50 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([[3.658364385039719, 4.1440635946455866e-33, 1.6778300440777913e-33], [-1.1217086485792343e-33, 3.658364385039719, -8.438776375495833e-20], [-1.0373241618840461e-33, -8.438776375495723e-20, 3.658364385039719]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-8.97442883e-14 -8.97442883e-14 -8.97442883e-14 -7.33398618e-30
-1.48698643e-34 -5.40866314e-51]
energy per atom = -4.00169932893285
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0