element(s):
['Al', 'Fe', 'Mg', 'Si']
AFLOW prototype label:
A9BC3D5_hP18_189_fi_a_g_bh
Parameter names:
['a', 'c/a', 'x3', 'x4', 'z5', 'x6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6263', '1.1842657', '0.62512337', '0.5819788', '0.76262071', '0.24921377', '0.77737676']
model name:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Fe', 'Mg', 'Si', 'Si']
representative atom coordinates = [[0.37487663 0. 0. ]
[0.75078623 0. 0.22262324]
[0. 0. 0. ]
[0.4180212 0. 0.5 ]
[0. 0. 0.5 ]
[0.33333333 0.66666667 0.23737929]]
spacegroup = 189
cell = [[6.6263, 0, 0], [-3.31315, 5.7385441330968, 0], [0, 0, 7.8473]]
=========================================
Step Time Energy fmax
BFGS: 0 14:05:20 -53.938481 1.7772
BFGS: 1 14:05:20 -54.218452 1.5129
BFGS: 2 14:05:21 -54.735219 1.6300
BFGS: 3 14:05:21 -55.173041 1.5766
BFGS: 4 14:05:21 -55.550301 1.2494
BFGS: 5 14:05:21 -55.858328 0.6991
BFGS: 6 14:05:21 -56.056663 0.6209
BFGS: 7 14:05:21 -56.153486 0.6568
BFGS: 8 14:05:21 -56.233906 0.6709
BFGS: 9 14:05:21 -56.298936 0.6468
BFGS: 10 14:05:21 -56.387740 0.5887
BFGS: 11 14:05:21 -56.467976 0.6659
BFGS: 12 14:05:21 -56.536091 0.7050
BFGS: 13 14:05:21 -56.597119 0.6953
BFGS: 14 14:05:21 -56.653743 0.6536
BFGS: 15 14:05:21 -56.706152 0.6019
BFGS: 16 14:05:21 -56.754579 0.5639
BFGS: 17 14:05:21 -56.800694 0.5609
BFGS: 18 14:05:21 -56.847373 0.6043
BFGS: 19 14:05:21 -56.892501 0.6777
BFGS: 20 14:05:21 -56.937064 0.7708
BFGS: 21 14:05:21 -56.981271 0.8716
BFGS: 22 14:05:21 -57.026267 0.9592
BFGS: 23 14:05:21 -57.071006 1.0151
BFGS: 24 14:05:21 -57.115202 1.0194
BFGS: 25 14:05:21 -57.159653 0.9352
BFGS: 26 14:05:21 -57.204340 0.6444
BFGS: 27 14:05:22 -57.245474 0.5220
BFGS: 28 14:05:22 -57.300421 0.5016
BFGS: 29 14:05:22 -57.351778 0.4736
BFGS: 30 14:05:22 -57.399142 0.4531
BFGS: 31 14:05:22 -57.441691 0.4276
BFGS: 32 14:05:22 -57.477896 0.3890
BFGS: 33 14:05:22 -57.505792 0.4322
BFGS: 34 14:05:22 -57.524136 0.4723
BFGS: 35 14:05:22 -57.533542 0.4876
BFGS: 36 14:05:22 -57.549873 0.5001
BFGS: 37 14:05:22 -57.571593 0.4973
BFGS: 38 14:05:22 -57.595892 0.4661
BFGS: 39 14:05:22 -57.611103 0.4230
BFGS: 40 14:05:22 -57.618598 0.3908
BFGS: 41 14:05:22 -57.624646 0.3605
BFGS: 42 14:05:22 -57.633363 0.3059
BFGS: 43 14:05:22 -57.645941 0.2193
BFGS: 44 14:05:22 -57.655998 0.1415
BFGS: 45 14:05:22 -57.662569 0.0872
BFGS: 46 14:05:22 -57.664121 0.0819
BFGS: 47 14:05:22 -57.664372 0.0571
BFGS: 48 14:05:22 -57.664548 0.0528
BFGS: 49 14:05:22 -57.665045 0.0680
BFGS: 50 14:05:22 -57.665758 0.0751
BFGS: 51 14:05:23 -57.666792 0.0731
BFGS: 52 14:05:23 -57.667379 0.0703
BFGS: 53 14:05:23 -57.667519 0.0641
BFGS: 54 14:05:23 -57.667544 0.0613
BFGS: 55 14:05:23 -57.667554 0.0594
BFGS: 56 14:05:23 -57.667557 0.0588
BFGS: 57 14:05:23 -57.667560 0.0580
BFGS: 58 14:05:23 -57.667562 0.0578
BFGS: 59 14:05:23 -57.667573 0.0569
BFGS: 60 14:05:23 -57.667596 0.0557
BFGS: 61 14:05:23 -57.667660 0.0545
BFGS: 62 14:05:23 -57.667819 0.0569
BFGS: 63 14:05:23 -57.668213 0.0590
BFGS: 64 14:05:23 -57.669080 0.0638
BFGS: 65 14:05:23 -57.670581 0.0699
BFGS: 66 14:05:23 -57.672115 0.0513
BFGS: 67 14:05:23 -57.672856 0.0211
BFGS: 68 14:05:23 -57.672986 0.0039
BFGS: 69 14:05:23 -57.672992 0.0002
BFGS: 70 14:05:23 -57.672993 0.0000
BFGS: 71 14:05:23 -57.672993 0.0000
BFGS: 72 14:05:23 -57.672993 0.0000
BFGS: 73 14:05:24 -57.672993 0.0000
BFGS: 74 14:05:24 -57.672993 0.0000
BFGS: 75 14:05:24 -57.672993 0.0000
Minimization converged after 75 steps.
Maximum force component: 1.7397315133643734e-09 eV/Angstrom
Maximum stress component: 3.990644709731863e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.88880950e-01 0.00000000e+00 0.00000000e+00]
[1.00000000e+00 3.88880950e-01 0.00000000e+00]
[6.11119050e-01 6.11119050e-01 6.63165570e-36]
[7.65008731e-01 0.00000000e+00 2.29528209e-01]
[1.00000000e+00 7.65008731e-01 2.29528209e-01]
[2.34991269e-01 2.34991269e-01 2.29528209e-01]
[7.65008731e-01 0.00000000e+00 7.70471791e-01]
[1.00000000e+00 7.65008731e-01 7.70471791e-01]
[2.34991269e-01 2.34991269e-01 7.70471791e-01]
[1.00000000e+00 1.79648598e-36 0.00000000e+00]
[4.51377349e-01 4.20599346e-32 5.00000000e-01]
[1.00000000e+00 4.51377349e-01 5.00000000e-01]
[5.48622651e-01 5.48622651e-01 5.00000000e-01]
[1.00000000e+00 1.11714820e-36 5.00000000e-01]
[3.33333333e-01 6.66666667e-01 1.89477389e-01]
[3.33333333e-01 6.66666667e-01 8.10522611e-01]
[6.66666667e-01 3.33333333e-01 8.10522611e-01]
[6.66666667e-01 3.33333333e-01 1.89477389e-01]]
cellpar = Cell([[6.810082754934121, 1.9089607183382077e-17, 1.024629525928224e-38], [-3.4050413774670605, 5.897704667647271, 1.3427302515668665e-37], [-4.620380930881686e-38, 5.408901651613039e-36, 8.260026920287672]])
forces = [[-4.23936908e-10 -1.18874170e-27 -6.37845806e-49]
[ 2.11968454e-10 -3.67140132e-10 -8.35867832e-48]
[ 2.11968454e-10 3.67140132e-10 8.99652412e-48]
[ 3.71109217e-10 1.04017372e-27 -5.85958592e-10]
[-1.85554608e-10 3.21390009e-10 -5.85958592e-10]
[-1.85554608e-10 -3.21390009e-10 -5.85958592e-10]
[ 3.71109217e-10 1.04034334e-27 5.85958592e-10]
[-1.85554608e-10 3.21390009e-10 5.85958592e-10]
[-1.85554608e-10 -3.21390009e-10 5.85958592e-10]
[-4.19703754e-32 7.26948225e-32 1.65504282e-69]
[-4.25967021e-10 -1.19598321e-27 -6.40900268e-49]
[ 2.12983510e-10 -3.68898261e-10 -8.39870564e-48]
[ 2.12983510e-10 3.68898261e-10 9.03960591e-48]
[ 1.39901251e-32 -2.42316075e-32 -5.51680938e-70]
[-5.03644504e-31 9.69264301e-32 1.73973151e-09]
[ 5.59605005e-31 -1.93852860e-31 -1.73973151e-09]
[-6.71526006e-31 3.87705720e-31 -1.73973151e-09]
[ 2.23842002e-31 -3.87705720e-31 1.73973151e-09]]
stress = [-3.99064471e-11 -3.99064471e-11 -5.59245840e-12 5.48211419e-34
3.65203858e-34 1.91233630e-26]
energy per atom = -3.204055142295865
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0