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:
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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 12:44:17 -79.652974 3.047177
BFGS: 1 12:44:18 -80.050762 3.044696
BFGS: 2 12:44:18 -80.507133 3.040101
BFGS: 3 12:44:19 -80.962617 3.032175
BFGS: 4 12:44:19 -81.416635 3.020322
BFGS: 5 12:44:20 -81.868554 3.004070
BFGS: 6 12:44:20 -82.317772 2.984602
BFGS: 7 12:44:21 -82.763672 2.960183
BFGS: 8 12:44:21 -83.205646 2.933056
BFGS: 9 12:44:21 -83.643264 2.902161
BFGS: 10 12:44:22 -84.076064 2.868312
BFGS: 11 12:44:22 -84.503572 2.831310
BFGS: 12 12:44:23 -84.925353 2.792103
BFGS: 13 12:44:23 -85.340973 2.749011
BFGS: 14 12:44:24 -85.749938 2.703105
BFGS: 15 12:44:24 -86.151821 2.654395
BFGS: 16 12:44:25 -86.546170 2.602849
BFGS: 17 12:44:25 -86.932525 2.547972
BFGS: 18 12:44:26 -87.310451 2.490638
BFGS: 19 12:44:26 -87.679578 2.430889
BFGS: 20 12:44:26 -88.039665 2.370058
BFGS: 21 12:44:27 -88.390460 2.307428
BFGS: 22 12:44:27 -88.731746 2.242687
BFGS: 23 12:44:28 -89.063273 2.176691
BFGS: 24 12:44:28 -89.384713 2.109107
BFGS: 25 12:44:29 -89.695696 2.037169
BFGS: 26 12:44:29 -89.995831 1.964353
BFGS: 27 12:44:29 -90.284759 1.887737
BFGS: 28 12:44:30 -90.562086 1.809328
BFGS: 29 12:44:30 -90.827538 1.729983
BFGS: 30 12:44:31 -91.081024 1.650522
BFGS: 31 12:44:31 -91.322525 1.570129
BFGS: 32 12:44:32 -91.551986 1.489871
BFGS: 33 12:44:32 -91.769356 1.408562
BFGS: 34 12:44:33 -91.974483 1.325953
BFGS: 35 12:44:33 -92.167232 1.243953
BFGS: 36 12:44:34 -92.347485 1.159869
BFGS: 37 12:44:34 -92.515073 1.074261
BFGS: 38 12:44:35 -92.669776 0.987878
BFGS: 39 12:44:35 -92.811340 0.899185
BFGS: 40 12:44:36 -92.939469 0.808378
BFGS: 41 12:44:36 -93.053851 0.716175
BFGS: 42 12:44:36 -93.154172 0.621371
BFGS: 43 12:44:37 -93.240113 0.524321
BFGS: 44 12:44:37 -93.311351 0.425833
BFGS: 45 12:44:38 -93.367591 0.324222
BFGS: 46 12:44:39 -93.408509 0.220802
BFGS: 47 12:44:39 -93.433790 0.116156
BFGS: 48 12:44:40 -93.443198 0.009404
BFGS: 49 12:44:40 -93.443255 0.000951
BFGS: 50 12:44:41 -93.443256 0.000042
BFGS: 51 12:44:41 -93.443256 0.000001
BFGS: 52 12:44:42 -93.443256 0.000000
Minimization converged after 52 steps.
Maximum force component: 3.901165121528873e-31 eV/Angstrom
Maximum stress component: 4.036797293438283e-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 = [[0.00000000e+00 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 8.57236277e-33 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([[6.605219806023914, -2.1296101641827694e-33, 3.484216471240902e-34], [-4.512108581051748e-33, 6.605219806023914, 3.6074333647170504e-18], [-2.334625502385165e-34, 3.607433364717045e-18, 6.605219806023914]])
forces = [[ 6.78463499e-33 3.39231750e-33 -6.78463499e-33]
[ 6.10617149e-32 2.71385400e-32 6.78463499e-33]
[ 6.78463499e-33 2.71385400e-32 1.69615875e-32]
[ 3.39231750e-32 1.35692700e-32 3.39231750e-32]
[-2.71385400e-32 -8.14156199e-32 -2.71385400e-32]
[-2.03539050e-32 1.48216831e-50 2.71385400e-32]
[-4.07078100e-32 -1.35692700e-32 -1.01769525e-32]
[-6.78463499e-32 2.71385400e-32 -5.42770800e-32]
[-9.49848899e-32 2.30677590e-31 1.83185145e-31]
[ 2.57816130e-31 3.25662480e-31 -2.90043146e-31]
[ 9.49848899e-32 -9.49848899e-32 6.78463499e-32]
[-4.07078100e-32 6.61501912e-32 -1.42477335e-31]
[ 1.89969780e-31 -2.74777717e-31 3.39231750e-32]
[-6.78463499e-32 1.22123430e-31 1.76400510e-31]
[ 2.17108320e-31 -1.62831240e-31 -8.14156199e-32]
[-6.44540324e-32 2.17108320e-31 7.12386674e-32]
[-1.89969780e-31 -3.90116512e-31 -1.22123430e-31]
[-8.14156199e-32 7.46309849e-32 1.49261970e-31]
[-5.42770800e-32 1.08554160e-31 4.07078100e-32]
[ 2.03539050e-31 -1.42477335e-31 6.78463499e-32]
[-2.71385400e-32 2.03539050e-31 1.15338795e-31]
[-1.25515747e-31 -1.35692700e-31 -2.44246860e-31]
[ 1.10250319e-31 -2.71385400e-32 2.71385400e-31]
[-1.08554160e-31 2.98523940e-31 1.89969780e-31]]
stress = [-4.03679729e-11 -4.03679729e-11 -4.03679729e-11 6.49514628e-29
7.48196040e-62 -1.03497314e-59]
energy per atom = -3.8800535939352323
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0