element(s):
['Fe', 'Si']
AFLOW prototype label:
A2B_hP6_164_abd_d
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0848', '1.3250832', '0.30278722', '0.7758348']
model name:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Fe', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.69721278]
 [0.33333333 0.66666667 0.2241652 ]]
spacegroup =  164
cell =  [[4.0848, 0, 0], [-2.0424, 3.5375405693787, 0], [0, 0, 5.4127]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:34:28      -27.606629         1.228104
BFGS:    1 14:34:28      -27.637880         1.188965
BFGS:    2 14:34:28      -27.720093         1.070734
BFGS:    3 14:34:28      -27.791588         0.940296
BFGS:    4 14:34:28      -27.851370         0.796765
BFGS:    5 14:34:29      -27.898575         0.639561
BFGS:    6 14:34:29      -27.932675         0.468824
BFGS:    7 14:34:29      -27.953892         0.310851
BFGS:    8 14:34:29      -27.964533         0.390416
BFGS:    9 14:34:29      -27.970464         0.384825
BFGS:   10 14:34:29      -27.990132         0.284251
BFGS:   11 14:34:29      -28.005731         0.160182
BFGS:   12 14:34:29      -28.010293         0.147304
BFGS:   13 14:34:29      -28.011838         0.124000
BFGS:   14 14:34:29      -28.013335         0.122970
BFGS:   15 14:34:29      -28.015751         0.123233
BFGS:   16 14:34:29      -28.017537         0.073600
BFGS:   17 14:34:29      -28.018092         0.019399
BFGS:   18 14:34:29      -28.018153         0.006441
BFGS:   19 14:34:29      -28.018157         0.004643
BFGS:   20 14:34:29      -28.018159         0.003888
BFGS:   21 14:34:29      -28.018160         0.001487
BFGS:   22 14:34:29      -28.018160         0.000257
BFGS:   23 14:34:29      -28.018160         0.000064
BFGS:   24 14:34:29      -28.018160         0.000006
BFGS:   25 14:34:29      -28.018160         0.000000
BFGS:   26 14:34:29      -28.018160         0.000000
Minimization converged after 26 steps.
Maximum force component: 4.274090442679679e-09 eV/Angstrom
Maximum stress component: 6.602416626054452e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.39844516e-52 4.68398695e-52 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 6.87799797e-01]
 [6.66666667e-01 3.33333333e-01 3.12200203e-01]
 [3.33333333e-01 6.66666667e-01 2.04598622e-01]
 [6.66666667e-01 3.33333333e-01 7.95401378e-01]]
cellpar =  Cell([[4.11807676188424, -2.424372855018861e-19, -1.1856157847065064e-37], [-2.05903838094212, 3.5663590905261144, 1.3096846226255397e-37], [-3.829495283372755e-36, -5.93648826046585e-36, 4.9624217663837795]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.38394767e-32  3.35340468e-45 -2.80317214e-09]
 [-2.16320478e-45 -3.35340269e-45  2.80317214e-09]
 [ 3.38394767e-32  5.11304340e-45 -4.27409044e-09]
 [-3.29831078e-45 -5.11304539e-45  4.27409044e-09]]
stress =  [4.77830746e-12 4.77830746e-12 6.60241663e-12 7.56252677e-48
 4.56305000e-48 2.63425171e-27]
energy per atom =  -4.66969339584173
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0