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_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_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 17:49:55 -116.197366 1.267807
BFGS: 1 17:49:55 -116.291356 1.252230
BFGS: 2 17:49:55 -116.517326 1.205002
BFGS: 3 17:49:56 -116.707737 1.153356
BFGS: 4 17:49:56 -116.871390 1.098910
BFGS: 5 17:49:56 -117.015571 1.042936
BFGS: 6 17:49:56 -117.146073 0.986383
BFGS: 7 17:49:56 -117.267236 0.929914
BFGS: 8 17:49:57 -117.382100 0.873960
BFGS: 9 17:49:57 -117.492643 0.828142
BFGS: 10 17:49:57 -117.600555 0.781033
BFGS: 11 17:49:57 -117.705283 0.732024
BFGS: 12 17:49:57 -117.807419 0.681034
BFGS: 13 17:49:57 -117.906729 0.628114
BFGS: 14 17:49:58 -118.002749 0.575826
BFGS: 15 17:49:58 -118.094842 0.563269
BFGS: 16 17:49:58 -118.182240 0.542159
BFGS: 17 17:49:58 -118.264076 0.512855
BFGS: 18 17:49:58 -118.339409 0.475615
BFGS: 19 17:49:58 -118.407239 0.430564
BFGS: 20 17:49:58 -118.466513 0.377633
BFGS: 21 17:49:58 -118.516118 0.316462
BFGS: 22 17:49:58 -118.554838 0.246159
BFGS: 23 17:49:58 -118.581303 0.164411
BFGS: 24 17:49:59 -118.593787 0.090046
BFGS: 25 17:49:59 -118.595843 0.096688
BFGS: 26 17:49:59 -118.602117 0.093472
BFGS: 27 17:49:59 -118.605603 0.086012
BFGS: 28 17:49:59 -118.609844 0.104825
BFGS: 29 17:49:59 -118.615971 0.112006
BFGS: 30 17:49:59 -118.627071 0.112334
BFGS: 31 17:49:59 -118.640909 0.113670
BFGS: 32 17:49:59 -118.652081 0.132174
BFGS: 33 17:49:59 -118.659461 0.122746
BFGS: 34 17:49:59 -118.665298 0.092941
BFGS: 35 17:49:59 -118.670969 0.053762
BFGS: 36 17:49:59 -118.675316 0.031334
BFGS: 37 17:49:59 -118.676608 0.019370
BFGS: 38 17:49:59 -118.676824 0.014109
BFGS: 39 17:49:59 -118.676908 0.009513
BFGS: 40 17:49:59 -118.676989 0.005894
BFGS: 41 17:49:59 -118.677029 0.002872
BFGS: 42 17:49:59 -118.677038 0.001398
BFGS: 43 17:50:00 -118.677038 0.000886
BFGS: 44 17:50:00 -118.677038 0.000856
BFGS: 45 17:50:00 -118.677038 0.000845
BFGS: 46 17:50:00 -118.677038 0.000829
BFGS: 47 17:50:01 -118.677039 0.000786
BFGS: 48 17:50:01 -118.677039 0.000699
BFGS: 49 17:50:02 -118.677039 0.000769
BFGS: 50 17:50:02 -118.677039 0.000822
BFGS: 51 17:50:03 -118.677039 0.000654
BFGS: 52 17:50:03 -118.677039 0.000571
BFGS: 53 17:50:03 -118.677039 0.000270
BFGS: 54 17:50:03 -118.677039 0.000056
BFGS: 55 17:50:03 -118.677039 0.000010
BFGS: 56 17:50:03 -118.677039 0.000003
BFGS: 57 17:50:03 -118.677039 0.000002
BFGS: 58 17:50:04 -118.677039 0.000001
BFGS: 59 17:50:04 -118.677039 0.000000
BFGS: 60 17:50:04 -118.677039 0.000000
BFGS: 61 17:50:04 -118.677039 0.000000
Minimization converged after 61 steps.
Maximum force component: 9.462761431367195e-10 eV/Angstrom
Maximum stress component: 1.8384699807659797e-11 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 = [[4.03707551e-01 4.03707551e-01 3.70360967e-33]
[5.96292449e-01 5.96292449e-01 0.00000000e+00]
[9.62924492e-02 9.03707551e-01 5.00000000e-01]
[9.03707551e-01 9.62924492e-02 5.00000000e-01]
[4.76150966e-01 1.34896658e-01 1.17842126e-33]
[5.23849034e-01 8.65103342e-01 5.38706862e-33]
[3.65103342e-01 9.76150966e-01 5.00000000e-01]
[6.34896658e-01 2.38490336e-02 5.00000000e-01]
[2.38490336e-02 6.34896658e-01 5.00000000e-01]
[9.76150966e-01 3.65103342e-01 5.00000000e-01]
[1.34896658e-01 4.76150966e-01 3.03022610e-33]
[8.65103342e-01 5.23849034e-01 0.00000000e+00]
[7.59545929e-01 4.40674445e-02 1.20577747e-32]
[2.40454071e-01 9.55932555e-01 0.00000000e+00]
[4.55932555e-01 2.59545929e-01 5.00000000e-01]
[5.44067445e-01 7.40454071e-01 5.00000000e-01]
[7.40454071e-01 5.44067445e-01 5.00000000e-01]
[2.59545929e-01 4.55932555e-01 5.00000000e-01]
[4.40674445e-02 7.59545929e-01 0.00000000e+00]
[9.55932555e-01 2.40454071e-01 4.54533914e-33]
[2.00445298e-01 2.00445298e-01 2.52937682e-01]
[7.99554702e-01 7.99554702e-01 2.52937682e-01]
[2.99554702e-01 7.00445298e-01 7.52937682e-01]
[7.00445298e-01 2.99554702e-01 7.52937682e-01]
[2.99554702e-01 7.00445298e-01 2.47062318e-01]
[7.00445298e-01 2.99554702e-01 2.47062318e-01]
[2.00445298e-01 2.00445298e-01 7.47062318e-01]
[7.99554702e-01 7.99554702e-01 7.47062318e-01]]
cellpar = Cell([[8.455854187923276, -4.668192004443889e-37, 1.4354914487748319e-31], [-7.475834494747671e-36, 8.455854187923283, 1.7048750818735047e-17], [1.0795049312091483e-32, 9.054095691783093e-18, 4.576125727628028]])
forces = [[-7.92081396e-10 -7.92081396e-10 -1.59702811e-27]
[ 7.92081396e-10 7.92081396e-10 1.59699991e-27]
[ 7.92081396e-10 -7.92081396e-10 -1.59697170e-27]
[-7.92081396e-10 7.92081396e-10 1.59699991e-27]
[ 9.17786782e-11 -9.46276143e-10 -1.90788841e-27]
[-9.17786782e-11 9.46276143e-10 1.90788841e-27]
[ 9.46276143e-10 9.17786782e-11 1.85044796e-28]
[-9.46276143e-10 -9.17786782e-11 -1.85044796e-28]
[-9.17786782e-11 -9.46276143e-10 -1.90788841e-27]
[ 9.17786782e-11 9.46276143e-10 1.90788841e-27]
[-9.46276143e-10 9.17786782e-11 1.85044796e-28]
[ 9.46276143e-10 -9.17786782e-11 -1.85044796e-28]
[-1.00272990e-10 1.59626841e-11 3.21840725e-29]
[ 1.00272990e-10 -1.59626841e-11 -3.21840725e-29]
[-1.59626841e-11 -1.00272990e-10 -2.02058275e-28]
[ 1.59626841e-11 1.00272990e-10 2.02171085e-28]
[ 1.00272990e-10 1.59626841e-11 3.21558699e-29]
[-1.00272990e-10 -1.59626841e-11 -3.22122751e-29]
[ 1.59626841e-11 -1.00272990e-10 -2.02171085e-28]
[-1.59626841e-11 1.00272990e-10 2.02114680e-28]
[ 4.85063497e-11 4.85063497e-11 3.70383590e-10]
[-4.85063497e-11 -4.85063497e-11 3.70383590e-10]
[-4.85063497e-11 4.85063497e-11 3.70383590e-10]
[ 4.85063497e-11 -4.85063497e-11 3.70383590e-10]
[-4.85063497e-11 4.85063497e-11 -3.70383590e-10]
[ 4.85063497e-11 -4.85063497e-11 -3.70383590e-10]
[ 4.85063497e-11 4.85063497e-11 -3.70383590e-10]
[-4.85063497e-11 -4.85063497e-11 -3.70383590e-10]]
stress = [ 1.56674778e-11 1.56674778e-11 -1.83846998e-11 5.61963733e-27
-4.96612459e-44 1.44622601e-59]
energy per atom = -4.238465693206931
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0