element(s):
['Al', 'Co']
AFLOW prototype label:
A5B2_hP28_194_ahk_ch
Parameter names:
['a', 'c/a', 'x3', 'x4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439']
model name:
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co']
representative atom coordinates = [[0. 0. 0. ]
[0.53345102 0.06690204 0.25 ]
[0.19531503 0.39063006 0.44079456]
[0.33333333 0.66666667 0.25 ]
[0.87261969 0.74523938 0.25 ]]
spacegroup = 194
cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]]
=========================================
Step Time Energy fmax
BFGS: 0 16:54:45 -106.438345 1.166258
BFGS: 1 16:54:45 -106.597412 1.041863
BFGS: 2 16:54:45 -106.985635 0.657551
BFGS: 3 16:54:45 -107.224955 0.311704
BFGS: 4 16:54:46 -107.294329 0.202998
BFGS: 5 16:54:46 -107.300684 0.142505
BFGS: 6 16:54:46 -107.317795 0.127579
BFGS: 7 16:54:47 -107.322350 0.120229
BFGS: 8 16:54:47 -107.323336 0.116571
BFGS: 9 16:54:47 -107.323857 0.114843
BFGS: 10 16:54:47 -107.324978 0.111742
BFGS: 11 16:54:47 -107.326899 0.106576
BFGS: 12 16:54:48 -107.329772 0.098066
BFGS: 13 16:54:48 -107.332906 0.089382
BFGS: 14 16:54:48 -107.335918 0.089535
BFGS: 15 16:54:48 -107.338706 0.065623
BFGS: 16 16:54:49 -107.341037 0.059857
BFGS: 17 16:54:50 -107.342930 0.065762
BFGS: 18 16:54:50 -107.344888 0.071599
BFGS: 19 16:54:52 -107.347929 0.088092
BFGS: 20 16:54:52 -107.351491 0.093008
BFGS: 21 16:54:53 -107.355406 0.094666
BFGS: 22 16:54:53 -107.359547 0.098595
BFGS: 23 16:54:55 -107.363746 0.095898
BFGS: 24 16:54:56 -107.367804 0.087425
BFGS: 25 16:54:56 -107.371489 0.073560
BFGS: 26 16:54:58 -107.374537 0.066814
BFGS: 27 16:54:59 -107.376620 0.072972
BFGS: 28 16:55:00 -107.377346 0.076416
BFGS: 29 16:55:02 -107.377642 0.075887
BFGS: 30 16:55:03 -107.378857 0.070346
BFGS: 31 16:55:04 -107.380333 0.061490
BFGS: 32 16:55:04 -107.383403 0.075288
BFGS: 33 16:55:05 -107.386481 0.072024
BFGS: 34 16:55:05 -107.389161 0.052554
BFGS: 35 16:55:05 -107.390863 0.021216
BFGS: 36 16:55:05 -107.391147 0.002698
BFGS: 37 16:55:06 -107.391162 0.000747
BFGS: 38 16:55:06 -107.391163 0.000104
BFGS: 39 16:55:06 -107.391163 0.000020
BFGS: 40 16:55:06 -107.391163 0.000003
BFGS: 41 16:55:06 -107.391163 0.000001
BFGS: 42 16:55:06 -107.391163 0.000000
BFGS: 43 16:55:06 -107.391163 0.000000
BFGS: 44 16:55:07 -107.391163 0.000000
Minimization converged after 44 steps.
Maximum force component: 2.1562610446694158e-09 eV/Angstrom
Maximum stress component: 2.9813860786553014e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co']
basis = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0.54384847 0.08769694 0.25 ]
[0.91230306 0.45615153 0.25 ]
[0.54384847 0.45615153 0.25 ]
[0.45615153 0.91230306 0.75 ]
[0.08769694 0.54384847 0.75 ]
[0.45615153 0.54384847 0.75 ]
[0.19577617 0.39155235 0.44213316]
[0.60844765 0.80422383 0.44213316]
[0.19577617 0.80422383 0.44213316]
[0.80422383 0.60844765 0.94213316]
[0.39155235 0.19577617 0.94213316]
[0.80422383 0.19577617 0.94213316]
[0.39155235 0.19577617 0.55786684]
[0.80422383 0.60844765 0.55786684]
[0.80422383 0.19577617 0.55786684]
[0.60844765 0.80422383 0.05786684]
[0.19577617 0.39155235 0.05786684]
[0.19577617 0.80422383 0.05786684]
[0.33333333 0.66666667 0.25 ]
[0.66666667 0.33333333 0.75 ]
[0.88306897 0.76613794 0.25 ]
[0.23386206 0.11693103 0.25 ]
[0.88306897 0.11693103 0.25 ]
[0.11693103 0.23386206 0.75 ]
[0.76613794 0.88306897 0.75 ]
[0.11693103 0.88306897 0.75 ]]
cellpar = Cell([[7.735997987017565, -9.527945676743696e-18, 8.474176337955925e-37], [-3.8679989935087824, 6.699570780382493, -5.139614922931732e-37], [-4.858549607293624e-37, 7.303516639097313e-37, 7.269656331275812]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-6.50983323e-26 -1.77627112e-09 2.39288793e-47]
[ 1.53829591e-09 8.88135559e-10 1.56543758e-46]
[-1.53829591e-09 8.88135559e-10 -1.80472638e-46]
[ 6.50983323e-26 1.77627112e-09 1.49342387e-32]
[-1.53829591e-09 -8.88135559e-10 -1.56543758e-46]
[ 1.53829591e-09 -8.88135559e-10 1.80472638e-46]
[-6.53279948e-25 -2.15626104e-09 1.53006889e-09]
[ 1.86737684e-09 1.07813052e-09 1.53006889e-09]
[-1.86737684e-09 1.07813052e-09 1.53006889e-09]
[ 6.53279948e-25 2.15626104e-09 1.53006889e-09]
[-1.86737684e-09 -1.07813052e-09 1.53006889e-09]
[ 1.86737684e-09 -1.07813052e-09 1.53006889e-09]
[-1.86737684e-09 -1.07813052e-09 -1.53006889e-09]
[ 6.53279948e-25 2.15626104e-09 -1.53006889e-09]
[ 1.86737684e-09 -1.07813052e-09 -1.53006889e-09]
[ 1.86737684e-09 1.07813052e-09 -1.53006889e-09]
[-4.53309087e-25 -2.15626104e-09 -1.53006889e-09]
[-1.86737684e-09 1.07813052e-09 -1.53006889e-09]
[-6.35690247e-31 4.40419123e-31 -1.49342387e-31]
[ 1.74814818e-31 3.57840537e-31 1.43289689e-68]
[ 2.12239815e-26 1.10674154e-09 -1.49093708e-47]
[-9.58466288e-10 -5.53370769e-10 -9.75377455e-47]
[ 9.58466288e-10 -5.53370769e-10 1.12447116e-46]
[ 1.85571172e-25 -1.10674154e-09 2.98684775e-32]
[ 9.58466288e-10 5.53370769e-10 -2.98684775e-32]
[-9.58466288e-10 5.53370769e-10 5.97369549e-32]]
stress = [ 2.55451476e-11 2.55451476e-11 -2.98138608e-11 -5.48342240e-34
2.19174604e-34 4.01436631e-27]
energy per atom = -3.8353986888045997
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0