element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB2_cF24_227_a_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3383']
model name:
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]]
=========================================
Step Time Energy fmax
BFGS: 0 14:00:21 -85.938076 3.530671
BFGS: 1 14:00:21 -86.465189 3.495068
BFGS: 2 14:00:21 -86.985907 3.445671
BFGS: 3 14:00:21 -87.498276 3.383996
BFGS: 4 14:00:21 -88.000563 3.311460
BFGS: 5 14:00:21 -88.491239 3.229415
BFGS: 6 14:00:21 -88.968976 3.139139
BFGS: 7 14:00:21 -89.432629 3.041832
BFGS: 8 14:00:21 -89.881227 2.938556
BFGS: 9 14:00:21 -90.313943 2.830220
BFGS: 10 14:00:21 -90.730083 2.717680
BFGS: 11 14:00:22 -91.129078 2.601744
BFGS: 12 14:00:22 -91.510474 2.483155
BFGS: 13 14:00:22 -91.873925 2.362596
BFGS: 14 14:00:22 -92.219190 2.240783
BFGS: 15 14:00:22 -92.546135 2.118467
BFGS: 16 14:00:22 -92.854739 1.996340
BFGS: 17 14:00:22 -93.145079 1.875034
BFGS: 18 14:00:22 -93.417319 1.755112
BFGS: 19 14:00:22 -93.671707 1.637075
BFGS: 20 14:00:22 -93.908557 1.521353
BFGS: 21 14:00:22 -94.128247 1.408314
BFGS: 22 14:00:22 -94.331201 1.298261
BFGS: 23 14:00:22 -94.517886 1.191431
BFGS: 24 14:00:22 -94.688801 1.088006
BFGS: 25 14:00:22 -94.844465 0.988109
BFGS: 26 14:00:23 -94.985413 0.891811
BFGS: 27 14:00:23 -95.112189 0.799135
BFGS: 28 14:00:23 -95.225341 0.710224
BFGS: 29 14:00:23 -95.325469 0.625556
BFGS: 30 14:00:24 -95.413248 0.545680
BFGS: 31 14:00:24 -95.489442 0.471187
BFGS: 32 14:00:24 -95.554905 0.402719
BFGS: 33 14:00:25 -95.610594 0.340983
BFGS: 34 14:00:25 -95.657575 0.286762
BFGS: 35 14:00:26 -95.697042 0.240931
BFGS: 36 14:00:27 -95.730323 0.204473
BFGS: 37 14:00:27 -95.758904 0.178409
BFGS: 38 14:00:28 -95.784407 0.163574
BFGS: 39 14:00:28 -95.808575 0.160631
BFGS: 40 14:00:28 -95.833139 0.168460
BFGS: 41 14:00:29 -95.859483 0.183684
BFGS: 42 14:00:29 -95.888411 0.202255
BFGS: 43 14:00:30 -95.920133 0.220301
BFGS: 44 14:00:30 -95.954289 0.234104
BFGS: 45 14:00:31 -95.989971 0.240055
BFGS: 46 14:00:31 -96.025736 0.234617
BFGS: 47 14:00:32 -96.059612 0.214288
BFGS: 48 14:00:32 -96.089103 0.175562
BFGS: 49 14:00:32 -96.111184 0.114895
BFGS: 50 14:00:33 -96.122293 0.028665
BFGS: 51 14:00:33 -96.122865 0.006300
BFGS: 52 14:00:33 -96.122892 0.000245
BFGS: 53 14:00:34 -96.122892 0.000002
BFGS: 54 14:00:35 -96.122892 0.000000
Minimization converged after 54 steps.
Maximum force component: 1.2416582823504107e-30 eV/Angstrom
Maximum stress component: 4.739670482312385e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[2.11546693e-33 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[6.25000000e-01 6.25000000e-01 6.25000000e-01]
[3.75000000e-01 8.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 3.75000000e-01]
[1.25000000e-01 3.75000000e-01 8.75000000e-01]
[8.75000000e-01 3.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 8.75000000e-01]
[1.25000000e-01 8.75000000e-01 3.75000000e-01]
[6.25000000e-01 1.25000000e-01 1.25000000e-01]
[3.75000000e-01 3.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 8.75000000e-01]
[8.75000000e-01 8.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 3.75000000e-01]
[1.25000000e-01 6.25000000e-01 1.25000000e-01]
[6.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 1.25000000e-01 6.25000000e-01]]
cellpar = Cell([[6.569692661842854, 2.6187559452762806e-33, -4.164120735130617e-33], [1.2484602317006626e-32, 6.569692661842854, 1.4678933332649816e-17], [1.3356874287817936e-32, 1.4678933332649804e-17, 6.569692661842854]])
forces = [[-3.37407142e-32 -1.01222143e-31 1.14718428e-31]
[ 1.34962857e-32 1.14718428e-31 4.72369999e-32]
[-2.69925714e-32 -1.31588785e-31 -6.74814284e-32]
[-6.74814284e-33 1.88947999e-31 -8.77258569e-32]
[ 4.72369999e-32 6.74814284e-32 -2.69925714e-32]
[ 9.44739997e-32 8.09777141e-32 -1.01222143e-31]
[-1.34962857e-32 9.44739997e-32 -1.34962857e-32]
[-1.34962857e-32 -4.04888570e-32 -4.72369999e-32]
[ 1.07970285e-31 6.74814284e-32 4.31881142e-31]
[ 2.69925714e-31 8.63762283e-31 3.10414571e-31]
[-3.77895999e-31 3.23910856e-31 4.31881142e-31]
[ 1.48459142e-31 -4.65621856e-31 -3.23910856e-31]
[-1.13368800e-30 -1.24165828e-30 -3.03666428e-31]
[-2.17627607e-31 2.69925714e-31 4.35255213e-31]
[-2.69925714e-31 8.44348505e-49 3.77895999e-31]
[ 1.08262337e-63 2.15940571e-31 3.30658999e-31]
[ 5.39851427e-31 6.61317998e-31 2.56429428e-31]
[ 1.34962857e-32 4.45377427e-31 5.87088427e-31]
[ 4.31881142e-31 -1.07970285e-30 -4.85866284e-31]
[-1.21466571e-31 5.60095856e-31 4.04888570e-31]
[-5.39851427e-32 1.34962857e-31 3.88018213e-31]
[-4.79118142e-31 -2.42933142e-31 -7.82784569e-31]
[-3.37407142e-31 -1.07970285e-30 1.07970285e-31]
[ 1.07970285e-31 2.15940571e-31 4.31881142e-31]]
stress = [-4.73967048e-11 -4.73967048e-11 -4.73967048e-11 -8.46312997e-27
4.75969477e-35 5.77335530e-51]
energy per atom = -4.005120488009828
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0