element(s):
['Al', 'Mn']
AFLOW prototype label:
A6B_oC28_63_efg_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.558', '0.85522625', '1.1647526', '0.45683708', '0.3269072', '0.14053222', '0.10014669', '0.81687291', '0.78577912']
model name:
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Mn']
representative atom coordinates = [[0.3269072 0. 0. ]
[0. 0.14053222 0.10014669]
[0.31687291 0.28577912 0.25 ]
[0. 0.45683708 0.25 ]]
spacegroup = 63
cell = [[7.558, 0, 0], [0, 6.4638, 0], [0, 0, 8.8032]]
=========================================
Step Time Energy fmax
BFGS: 0 12:29:15 -129.300771 0.206273
BFGS: 1 12:29:15 -129.311102 0.201602
BFGS: 2 12:29:15 -129.361242 0.159767
BFGS: 3 12:29:15 -129.364077 0.154066
BFGS: 4 12:29:16 -129.372767 0.135921
BFGS: 5 12:29:16 -129.379145 0.123663
BFGS: 6 12:29:16 -129.383866 0.124655
BFGS: 7 12:29:16 -129.386147 0.129810
BFGS: 8 12:29:16 -129.388675 0.131749
BFGS: 9 12:29:17 -129.392610 0.134146
BFGS: 10 12:29:17 -129.397761 0.139326
BFGS: 11 12:29:17 -129.402836 0.147231
BFGS: 12 12:29:17 -129.407252 0.155326
BFGS: 13 12:29:18 -129.411478 0.162465
BFGS: 14 12:29:18 -129.415947 0.167092
BFGS: 15 12:29:18 -129.420959 0.167267
BFGS: 16 12:29:18 -129.426469 0.160798
BFGS: 17 12:29:18 -129.432157 0.167441
BFGS: 18 12:29:19 -129.438244 0.159796
BFGS: 19 12:29:19 -129.444612 0.141906
BFGS: 20 12:29:19 -129.450996 0.118344
BFGS: 21 12:29:19 -129.457088 0.109177
BFGS: 22 12:29:19 -129.462600 0.105612
BFGS: 23 12:29:20 -129.467305 0.096626
BFGS: 24 12:29:20 -129.471087 0.098210
BFGS: 25 12:29:20 -129.473850 0.098638
BFGS: 26 12:29:20 -129.475668 0.097803
BFGS: 27 12:29:20 -129.477497 0.095189
BFGS: 28 12:29:21 -129.478423 0.091991
BFGS: 29 12:29:21 -129.479357 0.086390
BFGS: 30 12:29:21 -129.480459 0.077139
BFGS: 31 12:29:21 -129.481624 0.064776
BFGS: 32 12:29:21 -129.482425 0.055218
BFGS: 33 12:29:22 -129.482905 0.050202
BFGS: 34 12:29:22 -129.483366 0.046010
BFGS: 35 12:29:22 -129.484072 0.038483
BFGS: 36 12:29:22 -129.484957 0.027353
BFGS: 37 12:29:22 -129.485631 0.027640
BFGS: 38 12:29:23 -129.485872 0.028225
BFGS: 39 12:29:23 -129.485932 0.028409
BFGS: 40 12:29:23 -129.485984 0.028291
BFGS: 41 12:29:23 -129.486112 0.027333
BFGS: 42 12:29:23 -129.486374 0.024232
BFGS: 43 12:29:24 -129.486835 0.021198
BFGS: 44 12:29:24 -129.487323 0.016929
BFGS: 45 12:29:24 -129.487556 0.006883
BFGS: 46 12:29:24 -129.487597 0.001381
BFGS: 47 12:29:25 -129.487599 0.000127
BFGS: 48 12:29:25 -129.487599 0.000025
BFGS: 49 12:29:25 -129.487599 0.000006
BFGS: 50 12:29:25 -129.487599 0.000001
BFGS: 51 12:29:25 -129.487599 0.000000
BFGS: 52 12:29:26 -129.487599 0.000000
Minimization converged after 52 steps.
Maximum force component: 9.170269193383862e-09 eV/Angstrom
Maximum stress component: 1.332818839809508e-10 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', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn']
basis = [[3.22533116e-01 1.31589246e-35 8.65364732e-36]
[6.77466884e-01 0.00000000e+00 5.00000000e-01]
[8.22533116e-01 5.00000000e-01 7.84899619e-36]
[1.77466884e-01 5.00000000e-01 5.00000000e-01]
[6.77466884e-01 0.00000000e+00 4.64320269e-36]
[3.22533116e-01 0.00000000e+00 5.00000000e-01]
[1.77466884e-01 5.00000000e-01 2.25694915e-36]
[8.22533116e-01 5.00000000e-01 5.00000000e-01]
[1.17515007e-16 1.52327445e-01 9.42892355e-02]
[1.17515007e-16 8.47672555e-01 5.94289235e-01]
[1.17515007e-16 1.52327445e-01 4.05710765e-01]
[1.17515007e-16 8.47672555e-01 9.05710765e-01]
[5.00000000e-01 6.52327445e-01 9.42892355e-02]
[5.00000000e-01 3.47672555e-01 5.94289235e-01]
[5.00000000e-01 6.52327445e-01 4.05710765e-01]
[5.00000000e-01 3.47672555e-01 9.05710765e-01]
[3.17486150e-01 2.88770242e-01 2.50000000e-01]
[6.82513850e-01 7.11229758e-01 7.50000000e-01]
[6.82513850e-01 2.88770242e-01 2.50000000e-01]
[3.17486150e-01 7.11229758e-01 7.50000000e-01]
[8.17486150e-01 7.88770242e-01 2.50000000e-01]
[1.82513850e-01 2.11229758e-01 7.50000000e-01]
[1.82513850e-01 7.88770242e-01 2.50000000e-01]
[8.17486150e-01 2.11229758e-01 7.50000000e-01]
[1.17515007e-16 4.63631744e-01 2.50000000e-01]
[1.17515007e-16 5.36368256e-01 7.50000000e-01]
[5.00000000e-01 9.63631744e-01 2.50000000e-01]
[5.00000000e-01 3.63682564e-02 7.50000000e-01]]
cellpar = Cell([[7.583651320711261, 5.132421394950056e-38, 0.0], [-1.2163982449644941e-36, 6.658028372578087, 0.0], [0.0, 0.0, 8.558099775597777]])
forces = [[-5.18349318e-09 -3.50805571e-47 -1.31858405e-32]
[ 5.18349318e-09 4.10332679e-32 0.00000000e+00]
[-5.18349318e-09 -3.50805571e-47 2.63716810e-32]
[ 5.18349318e-09 4.10332679e-32 0.00000000e+00]
[ 5.18349318e-09 4.10332679e-32 1.31858405e-32]
[-5.18349318e-09 -3.50805571e-47 -1.05486724e-31]
[ 5.18349318e-09 4.10332679e-32 0.00000000e+00]
[-5.18349318e-09 -3.50805571e-47 -5.27433620e-32]
[ 2.32978489e-46 -1.27522166e-09 -7.73281875e-09]
[-2.32978489e-46 1.27522166e-09 -7.73281875e-09]
[ 2.32978489e-46 -1.27522166e-09 7.73281875e-09]
[-2.32978489e-46 1.27522166e-09 7.73281875e-09]
[ 1.16844649e-32 -1.27522166e-09 -7.73281875e-09]
[-2.33689299e-32 1.27522166e-09 -7.73281875e-09]
[ 2.32978489e-46 -1.27522166e-09 7.73281875e-09]
[-2.32978489e-46 1.27522166e-09 7.73281875e-09]
[-9.17026919e-09 -9.88991716e-10 0.00000000e+00]
[ 9.17026919e-09 9.88991716e-10 -3.29646012e-33]
[ 9.17026919e-09 -9.88991716e-10 0.00000000e+00]
[-9.17026919e-09 9.88991716e-10 -4.94469019e-33]
[-9.17026919e-09 -9.88991716e-10 0.00000000e+00]
[ 9.17026919e-09 9.88991716e-10 -3.29646012e-33]
[ 9.17026919e-09 -9.88991716e-10 0.00000000e+00]
[-9.17026919e-09 9.88991716e-10 -6.59292025e-33]
[-1.28400383e-45 7.02807157e-09 -2.63716810e-32]
[ 1.28400383e-45 -7.02807157e-09 2.63716810e-32]
[-1.28400383e-45 7.02807157e-09 0.00000000e+00]
[ 1.28400383e-45 -7.02807157e-09 0.00000000e+00]]
stress = [-1.33281884e-10 -7.79122874e-11 -1.02401942e-10 0.00000000e+00
0.00000000e+00 -2.44116121e-34]
energy per atom = -4.542251527341277
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0