element(s):
['Co']
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:
['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335']
model name:
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Co', 'Co', 'Co', 'Co']
representative atom coordinates = [[0.39891892 0.39891892 0. ]
[0.46202824 0.13579192 0. ]
[0.73936315 0.06216105 0. ]
[0.17883161 0.17883161 0.25183335]]
spacegroup = 136
cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]]
=========================================
Step Time Energy fmax
BFGS: 0 10:59:36 -115.517953 1.279370
BFGS: 1 10:59:36 -115.639256 1.266537
BFGS: 2 10:59:36 -115.885567 1.216744
BFGS: 3 10:59:36 -116.059786 1.154311
BFGS: 4 10:59:36 -116.194843 1.085885
BFGS: 5 10:59:36 -116.312450 1.015887
BFGS: 6 10:59:36 -116.424563 0.946614
BFGS: 7 10:59:37 -116.536354 0.878851
BFGS: 8 10:59:37 -116.649361 0.812785
BFGS: 9 10:59:37 -116.763368 0.748199
BFGS: 10 10:59:37 -116.877316 0.717405
BFGS: 11 10:59:37 -116.989681 0.698315
BFGS: 12 10:59:37 -117.098703 0.665573
BFGS: 13 10:59:38 -117.202513 0.621016
BFGS: 14 10:59:38 -117.299264 0.566147
BFGS: 15 10:59:38 -117.387209 0.504673
BFGS: 16 10:59:38 -117.464747 0.437497
BFGS: 17 10:59:38 -117.530416 0.360722
BFGS: 18 10:59:38 -117.582890 0.274660
BFGS: 19 10:59:38 -117.620970 0.183545
BFGS: 20 10:59:39 -117.643607 0.099963
BFGS: 21 10:59:39 -117.650648 0.156731
BFGS: 22 10:59:39 -117.653394 0.163830
BFGS: 23 10:59:39 -117.668897 0.164939
BFGS: 24 10:59:39 -117.681443 0.215844
BFGS: 25 10:59:39 -117.697795 0.266279
BFGS: 26 10:59:39 -117.715477 0.274106
BFGS: 27 10:59:40 -117.737566 0.248599
BFGS: 28 10:59:40 -117.764366 0.190743
BFGS: 29 10:59:40 -117.781509 0.129329
BFGS: 30 10:59:40 -117.788434 0.082339
BFGS: 31 10:59:40 -117.790804 0.050757
BFGS: 32 10:59:40 -117.792051 0.045541
BFGS: 33 10:59:40 -117.792808 0.047935
BFGS: 34 10:59:41 -117.793255 0.056348
BFGS: 35 10:59:41 -117.793630 0.061696
BFGS: 36 10:59:41 -117.794007 0.061149
BFGS: 37 10:59:41 -117.794329 0.053353
BFGS: 38 10:59:41 -117.794575 0.042283
BFGS: 39 10:59:41 -117.794839 0.030075
BFGS: 40 10:59:41 -117.795265 0.030125
BFGS: 41 10:59:42 -117.795903 0.026611
BFGS: 42 10:59:42 -117.796504 0.021208
BFGS: 43 10:59:42 -117.796758 0.011469
BFGS: 44 10:59:42 -117.796795 0.003983
BFGS: 45 10:59:42 -117.796798 0.001507
BFGS: 46 10:59:42 -117.796798 0.000561
BFGS: 47 10:59:43 -117.796798 0.000305
BFGS: 48 10:59:43 -117.796798 0.000147
BFGS: 49 10:59:43 -117.796798 0.000065
BFGS: 50 10:59:43 -117.796798 0.000019
BFGS: 51 10:59:43 -117.796798 0.000004
BFGS: 52 10:59:43 -117.796798 0.000001
BFGS: 53 10:59:44 -117.796798 0.000000
BFGS: 54 10:59:44 -117.796798 0.000000
BFGS: 55 10:59:44 -117.796798 0.000000
Minimization converged after 55 steps.
Maximum force component: 5.596832502365864e-09 eV/Angstrom
Maximum stress component: 2.957534565566602e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co']
basis = [[4.02842608e-01 4.02842608e-01 8.34589705e-33]
[5.97157392e-01 5.97157392e-01 0.00000000e+00]
[9.71573917e-02 9.02842608e-01 5.00000000e-01]
[9.02842608e-01 9.71573917e-02 5.00000000e-01]
[4.80292790e-01 1.35885024e-01 3.25489985e-33]
[5.19707210e-01 8.64114976e-01 0.00000000e+00]
[3.64114976e-01 9.80292790e-01 5.00000000e-01]
[6.35885024e-01 1.97072105e-02 5.00000000e-01]
[1.97072105e-02 6.35885024e-01 5.00000000e-01]
[9.80292790e-01 3.64114976e-01 5.00000000e-01]
[1.35885024e-01 4.80292790e-01 1.33534353e-33]
[8.64114976e-01 5.19707210e-01 0.00000000e+00]
[7.59817751e-01 4.06089981e-02 0.00000000e+00]
[2.40182249e-01 9.59391002e-01 2.67068706e-33]
[4.59391002e-01 2.59817751e-01 5.00000000e-01]
[5.40608998e-01 7.40182249e-01 5.00000000e-01]
[7.40182249e-01 5.40608998e-01 5.00000000e-01]
[2.59817751e-01 4.59391002e-01 5.00000000e-01]
[4.06089981e-02 7.59817751e-01 0.00000000e+00]
[9.59391002e-01 2.40182249e-01 0.00000000e+00]
[2.05950374e-01 2.05950374e-01 2.51366282e-01]
[7.94049626e-01 7.94049626e-01 2.51366282e-01]
[2.94049626e-01 7.05950374e-01 7.51366282e-01]
[7.05950374e-01 2.94049626e-01 7.51366282e-01]
[2.94049626e-01 7.05950374e-01 2.48633718e-01]
[7.05950374e-01 2.94049626e-01 2.48633718e-01]
[2.05950374e-01 2.05950374e-01 7.48633718e-01]
[7.94049626e-01 7.94049626e-01 7.48633718e-01]]
cellpar = Cell([[8.505477180527688, 4.476057742759233e-36, -1.2771481482551249e-33], [1.2305758138711727e-35, 8.505477180527688, -1.863837618056231e-17], [4.352412994204104e-32, -9.949716173815735e-18, 4.615273667157802]])
forces = [[ 1.46636989e-10 1.46636989e-10 -3.21317000e-28]
[-1.46636989e-10 -1.46636989e-10 3.21317000e-28]
[-1.46636989e-10 1.46636989e-10 -3.21302778e-28]
[ 1.46636989e-10 -1.46636989e-10 3.21302778e-28]
[ 1.58776281e-09 1.79068215e-10 -3.92356336e-28]
[-1.58776281e-09 -1.79068215e-10 3.92391891e-28]
[-1.79068215e-10 1.58776281e-09 -3.47929669e-27]
[ 1.79068215e-10 -1.58776281e-09 3.47932513e-27]
[-1.58776281e-09 1.79068215e-10 -3.92399002e-28]
[ 1.58776281e-09 -1.79068215e-10 3.92370558e-28]
[ 1.79068215e-10 1.58776281e-09 -3.47931802e-27]
[-1.79068215e-10 -1.58776281e-09 3.47928958e-27]
[ 5.59683250e-09 1.83727691e-09 -4.02598111e-27]
[-5.59683250e-09 -1.83727691e-09 4.02606644e-27]
[-1.83727691e-09 5.59683250e-09 -1.22645523e-26]
[ 1.83727691e-09 -5.59683250e-09 1.22645807e-26]
[-5.59683250e-09 1.83727691e-09 -4.02609488e-27]
[ 5.59683250e-09 -1.83727691e-09 4.02626555e-27]
[ 1.83727691e-09 5.59683250e-09 -1.22646092e-26]
[-1.83727691e-09 -5.59683250e-09 1.22645381e-26]
[-1.05571812e-09 -1.05571812e-09 1.78246826e-09]
[ 1.05571812e-09 1.05571812e-09 1.78246826e-09]
[ 1.05571812e-09 -1.05571812e-09 1.78246826e-09]
[-1.05571812e-09 1.05571812e-09 1.78246826e-09]
[ 1.05571812e-09 -1.05571812e-09 -1.78246826e-09]
[-1.05571812e-09 1.05571812e-09 -1.78246826e-09]
[-1.05571812e-09 -1.05571812e-09 -1.78246826e-09]
[ 1.05571812e-09 1.05571812e-09 -1.78246826e-09]]
stress = [-6.39092641e-12 -6.39092641e-12 2.95753457e-10 -3.95181300e-26
-1.56998072e-34 2.04020622e-50]
energy per atom = -4.207028507801811
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0