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_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_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 15:14:15 -16.570202 1.247268
BFGS: 1 15:14:15 -16.634555 1.161342
BFGS: 2 15:14:15 -16.796461 0.988189
BFGS: 3 15:14:15 -16.932051 0.830580
BFGS: 4 15:14:15 -17.043163 0.635071
BFGS: 5 15:14:15 -17.114556 0.307626
BFGS: 6 15:14:15 -17.134380 0.014247
BFGS: 7 15:14:15 -17.134455 0.008643
BFGS: 8 15:14:15 -17.134396 0.020181
BFGS: 9 15:14:15 -17.134470 0.000626
BFGS: 10 15:14:15 -17.134470 0.000089
BFGS: 11 15:14:15 -17.134470 0.000001
BFGS: 12 15:14:15 -17.134470 0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.5603821505024385e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
[5.8273245e-49 5.0000000e-01 5.0000000e-01]
[5.0000000e-01 0.0000000e+00 5.0000000e-01]
[5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar = Cell([[3.52251414418728, 4.371997291174233e-35, 3.307167835745991e-33], [7.866370775111888e-33, 3.52251414418728, -1.9114628075572108e-17], [-4.9495331655990756e-33, -1.9114628075572095e-17, 3.52251414418728]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.56038215e-10 -1.56038215e-10 -1.56038215e-10 -4.95458980e-27
3.71238529e-59 -5.05584125e-59]
energy per atom = -4.28361741851507
===============================================
==== 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 15:14:16 -17.074140 0.453280
BFGS: 1 15:14:16 -17.082618 0.423953
BFGS: 2 15:14:17 -17.127589 0.158412
BFGS: 3 15:14:17 -17.134454 0.009644
BFGS: 4 15:14:17 -17.134464 0.005230
BFGS: 5 15:14:17 -17.134470 0.000573
BFGS: 6 15:14:17 -17.134470 0.000084
BFGS: 7 15:14:17 -17.134470 0.000001
BFGS: 8 15:14:17 -17.134470 0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6340145902743714e-10 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 4.10061507e-35 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 6.83435845e-36]]
cellpar = Cell([[3.522514144179699, -1.8093876371078617e-33, 1.9739945278915797e-33], [-3.965877028463716e-33, 3.522514144179699, 4.3275891605310812e-19], [-2.3433816124887438e-33, 4.3275891605311304e-19, 3.522514144179699]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.63401459e-10 -1.63401459e-10 -1.63401459e-10 4.16791418e-28
-4.13907911e-35 -1.58586109e-52]
energy per atom = -4.283617418515082
===============================================
==== 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 15:14:18 -17.062120 0.549250
BFGS: 1 15:14:18 -17.074505 0.505286
BFGS: 2 15:14:18 -17.126277 0.186371
BFGS: 3 15:14:18 -17.134469 0.002293
BFGS: 4 15:14:18 -17.134469 0.001321
BFGS: 5 15:14:18 -17.134470 0.000058
BFGS: 6 15:14:18 -17.134470 0.000002
BFGS: 7 15:14:18 -17.134470 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6679206316505477e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
[1.9424415e-49 5.0000000e-01 5.0000000e-01]
[5.0000000e-01 0.0000000e+00 5.0000000e-01]
[5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar = Cell([[3.522514144176208, -7.954970953008757e-33, -4.0513992846182834e-33], [-7.444999769576387e-33, 3.522514144176208, 6.38835903492047e-19], [1.783941540495548e-33, 6.388359034920444e-19, 3.522514144176208]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.66792063e-10 -1.66792063e-10 -1.66792063e-10 4.52667591e-27
-7.45034239e-34 -1.58925074e-51]
energy per atom = -4.283617418515076
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0