element(s):
['Fe']
AFLOW prototype label:
A_tP28_136_f2ij
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735']
model name:
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0.40120284 0.40120284 0. ]
[0.47392804 0.13606103 0. ]
[0.75454574 0.04589693 0. ]
[0.20358403 0.20358403 0.25196735]]
spacegroup = 136
cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]]
=========================================
Step Time Energy fmax
BFGS: 0 17:50:53 -114.229772 1.063805
BFGS: 1 17:50:53 -114.353097 1.034334
BFGS: 2 17:50:53 -114.617209 0.940689
BFGS: 3 17:50:54 -114.785894 0.862729
BFGS: 4 17:50:54 -114.916312 0.796019
BFGS: 5 17:50:55 -115.026799 0.735137
BFGS: 6 17:50:56 -115.125160 0.709569
BFGS: 7 17:50:56 -115.217075 0.795955
BFGS: 8 17:50:57 -115.306569 0.842135
BFGS: 9 17:50:58 -115.395595 0.856923
BFGS: 10 17:50:58 -115.484372 0.842416
BFGS: 11 17:50:58 -115.571946 0.805730
BFGS: 12 17:50:59 -115.657635 0.756235
BFGS: 13 17:50:59 -115.740484 0.697412
BFGS: 14 17:50:59 -115.819443 0.632432
BFGS: 15 17:51:00 -115.893590 0.564933
BFGS: 16 17:51:01 -115.962047 0.501402
BFGS: 17 17:51:01 -116.023597 0.447149
BFGS: 18 17:51:02 -116.071867 0.274362
BFGS: 19 17:51:02 -116.095334 0.221405
BFGS: 20 17:51:02 -116.110221 0.200734
BFGS: 21 17:51:03 -116.128389 0.224125
BFGS: 22 17:51:03 -116.131823 0.223764
BFGS: 23 17:51:03 -116.135285 0.216017
BFGS: 24 17:51:03 -116.137792 0.206406
BFGS: 25 17:51:04 -116.145579 0.229556
BFGS: 26 17:51:04 -116.156449 0.334638
BFGS: 27 17:51:05 -116.182907 0.369172
BFGS: 28 17:51:05 -116.231922 0.353869
BFGS: 29 17:51:05 -116.295823 0.315620
BFGS: 30 17:51:06 -116.362028 0.277442
BFGS: 31 17:51:06 -116.418213 0.240092
BFGS: 32 17:51:06 -116.454615 0.210298
BFGS: 33 17:51:06 -116.466464 0.256091
BFGS: 34 17:51:07 -116.474613 0.244454
BFGS: 35 17:51:07 -116.506522 0.117763
BFGS: 36 17:51:08 -116.509996 0.077248
BFGS: 37 17:51:08 -116.512269 0.064987
BFGS: 38 17:51:08 -116.513296 0.056759
BFGS: 39 17:51:09 -116.514338 0.059992
BFGS: 40 17:51:09 -116.515436 0.060850
BFGS: 41 17:51:09 -116.516163 0.054278
BFGS: 42 17:51:10 -116.516606 0.062858
BFGS: 43 17:51:10 -116.516961 0.059568
BFGS: 44 17:51:10 -116.517414 0.039823
BFGS: 45 17:51:10 -116.517813 0.028004
BFGS: 46 17:51:11 -116.517994 0.011269
BFGS: 47 17:51:11 -116.518028 0.004205
BFGS: 48 17:51:11 -116.518033 0.002357
BFGS: 49 17:51:12 -116.518035 0.001839
BFGS: 50 17:51:12 -116.518037 0.001799
BFGS: 51 17:51:13 -116.518037 0.001015
BFGS: 52 17:51:13 -116.518037 0.000261
BFGS: 53 17:51:13 -116.518037 0.000036
BFGS: 54 17:51:13 -116.518037 0.000007
BFGS: 55 17:51:14 -116.518037 0.000002
BFGS: 56 17:51:14 -116.518037 0.000000
BFGS: 57 17:51:14 -116.518037 0.000000
Minimization converged after 57 steps.
Maximum force component: 5.3953577689678276e-09 eV/Angstrom
Maximum stress component: 3.9813880939397895e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[4.06013806e-01 4.06013806e-01 0.00000000e+00]
[5.93986194e-01 5.93986194e-01 0.00000000e+00]
[9.39861941e-02 9.06013806e-01 5.00000000e-01]
[9.06013806e-01 9.39861941e-02 5.00000000e-01]
[4.91996999e-01 1.36514450e-01 0.00000000e+00]
[5.08003001e-01 8.63485550e-01 0.00000000e+00]
[3.63485550e-01 9.91996999e-01 5.00000000e-01]
[6.36514450e-01 8.00300098e-03 5.00000000e-01]
[8.00300098e-03 6.36514450e-01 5.00000000e-01]
[9.91996999e-01 3.63485550e-01 5.00000000e-01]
[1.36514450e-01 4.91996999e-01 2.60420306e-33]
[8.63485550e-01 5.08003001e-01 0.00000000e+00]
[7.90600347e-01 1.19802216e-02 0.00000000e+00]
[2.09399653e-01 9.88019778e-01 1.30210153e-33]
[4.88019778e-01 2.90600347e-01 5.00000000e-01]
[5.11980222e-01 7.09399653e-01 5.00000000e-01]
[7.09399653e-01 5.11980222e-01 5.00000000e-01]
[2.90600347e-01 4.88019778e-01 5.00000000e-01]
[1.19802216e-02 7.90600347e-01 0.00000000e+00]
[9.88019778e-01 2.09399653e-01 0.00000000e+00]
[2.31102745e-01 2.31102745e-01 2.52343592e-01]
[7.68897255e-01 7.68897255e-01 2.52343592e-01]
[2.68897255e-01 7.31102745e-01 7.52343592e-01]
[7.31102745e-01 2.68897255e-01 7.52343592e-01]
[2.68897255e-01 7.31102745e-01 2.47656408e-01]
[7.31102745e-01 2.68897255e-01 2.47656408e-01]
[2.31102745e-01 2.31102745e-01 7.47656408e-01]
[7.68897255e-01 7.68897255e-01 7.47656408e-01]]
cellpar = Cell([[8.703981370094715, -1.0769954750401351e-35, 7.843904401222113e-33], [-1.9561536859209965e-35, 8.703981370094708, 1.8635759071117574e-17], [-2.8274870770763275e-32, 9.664377994253536e-18, 4.733099285151568]])
forces = [[-2.00140449e-09 -2.00140449e-09 -4.28513003e-27]
[ 2.00140449e-09 2.00140449e-09 4.28518837e-27]
[ 2.00140449e-09 -2.00140449e-09 -4.28515920e-27]
[-2.00140449e-09 2.00140449e-09 4.28510086e-27]
[ 1.47822175e-09 5.39535777e-09 1.15517926e-26]
[-1.47822175e-09 -5.39535777e-09 -1.15517926e-26]
[-5.39535777e-09 1.47822175e-09 3.16499278e-27]
[ 5.39535777e-09 -1.47822175e-09 -3.16499278e-27]
[-1.47822175e-09 5.39535777e-09 1.15517926e-26]
[ 1.47822175e-09 -5.39535777e-09 -1.15517926e-26]
[ 5.39535777e-09 1.47822175e-09 3.16499278e-27]
[-5.39535777e-09 -1.47822175e-09 -3.16499278e-27]
[-3.17559702e-10 -1.01556334e-09 -2.17432518e-27]
[ 3.17559702e-10 1.01556334e-09 2.17438352e-27]
[ 1.01556334e-09 -3.17559702e-10 -6.79944011e-28]
[-1.01556334e-09 3.17559702e-10 6.79885671e-28]
[ 3.17559702e-10 -1.01556334e-09 -2.17438352e-27]
[-3.17559702e-10 1.01556334e-09 2.17435435e-27]
[-1.01556334e-09 -3.17559702e-10 -6.79914841e-28]
[ 1.01556334e-09 3.17559702e-10 6.79914841e-28]
[-1.37838491e-09 -1.37838491e-09 -1.79372237e-09]
[ 1.37838491e-09 1.37838491e-09 -1.79372237e-09]
[ 1.37838491e-09 -1.37838491e-09 -1.79372237e-09]
[-1.37838491e-09 1.37838491e-09 -1.79372237e-09]
[ 1.37838491e-09 -1.37838491e-09 1.79372237e-09]
[-1.37838491e-09 1.37838491e-09 1.79372237e-09]
[-1.37838491e-09 -1.37838491e-09 1.79372237e-09]
[ 1.37838491e-09 1.37838491e-09 1.79372237e-09]]
stress = [-1.19181767e-10 -1.19181767e-10 3.98138809e-10 -9.08577551e-26
3.73995941e-35 -5.60663605e-51]
energy per atom = -4.161358474157732
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0