element(s):
['Cr', 'Fe']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2585', '1.7126923']
model name:
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.25]
[0. 0. 0.5 ]]
spacegroup = 139
cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]]
=========================================
Step Time Energy fmax
BFGS: 0 15:44:57 -27.128536 2.9259
BFGS: 1 15:44:57 -27.437266 2.8152
BFGS: 2 15:44:57 -27.786613 2.6681
BFGS: 3 15:44:57 -28.113332 2.5052
BFGS: 4 15:44:57 -28.416292 2.3264
BFGS: 5 15:44:57 -28.694287 2.1318
BFGS: 6 15:44:58 -28.946035 1.9211
BFGS: 7 15:44:58 -29.170245 1.6956
BFGS: 8 15:44:58 -29.365632 1.4554
BFGS: 9 15:44:58 -29.531236 1.2102
BFGS: 10 15:44:58 -29.666923 0.9647
BFGS: 11 15:44:58 -29.772602 0.7189
BFGS: 12 15:44:58 -29.848164 0.4725
BFGS: 13 15:44:58 -29.893469 0.2254
BFGS: 14 15:44:58 -29.908295 0.0493
BFGS: 15 15:44:58 -29.908339 0.0495
BFGS: 16 15:44:58 -29.911907 0.0657
BFGS: 17 15:44:58 -29.916426 0.0814
BFGS: 18 15:44:59 -29.921879 0.0968
BFGS: 19 15:44:59 -29.928247 0.1118
BFGS: 20 15:44:59 -29.935513 0.1265
BFGS: 21 15:44:59 -29.943656 0.1408
BFGS: 22 15:44:59 -29.952658 0.1549
BFGS: 23 15:44:59 -29.962500 0.1687
BFGS: 24 15:44:59 -29.973162 0.1821
BFGS: 25 15:44:59 -29.984623 0.1952
BFGS: 26 15:44:59 -29.996862 0.2080
BFGS: 27 15:44:59 -30.009868 0.2209
BFGS: 28 15:44:59 -30.023641 0.2340
BFGS: 29 15:44:59 -30.038188 0.2472
BFGS: 30 15:44:59 -30.053514 0.2606
BFGS: 31 15:45:00 -30.069629 0.2743
BFGS: 32 15:45:00 -30.086537 0.2880
BFGS: 33 15:45:00 -30.104063 0.2899
BFGS: 34 15:45:00 -30.121228 0.2656
BFGS: 35 15:45:00 -30.136853 0.2183
BFGS: 36 15:45:00 -30.149591 0.1498
BFGS: 37 15:45:00 -30.157971 0.0631
BFGS: 38 15:45:00 -30.160285 0.0222
BFGS: 39 15:45:00 -30.160362 0.0028
BFGS: 40 15:45:00 -30.160363 0.0000
BFGS: 41 15:45:00 -30.160363 0.0000
BFGS: 42 15:45:00 -30.160363 0.0000
Minimization converged after 42 steps.
Maximum force component: 1.5737263791824046e-30 eV/Angstrom
Maximum stress component: 1.0177201279539609e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.12544674e-34 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 6.00730067e-33 7.50000000e-01]
[3.33472176e-49 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[4.103657309906916, 5.2896280699664006e-36, 4.6827631221689745e-32], [8.970378132631892e-37, 4.103657309906919, -9.246619957662657e-17], [1.3418311925023718e-32, -1.42398995052016e-16, 5.803447823027122]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.32315877e-63 5.05814816e-32 5.72264138e-31]
[ 3.63864515e-63 -5.05814816e-32 1.57372638e-30]
[-6.61584913e-64 -5.05814816e-32 -2.86132069e-31]
[ 1.65394570e-63 5.05814816e-32 7.15330172e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [6.32765217e-12 6.32765217e-12 1.01772013e-11 2.96626669e-27
2.58781540e-34 9.11209456e-50]
energy per atom = -3.7700454033915705
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.