element(s):
['Al', 'Pt']
AFLOW prototype label:
AB3_tP16_127_f_egh
Parameter names:
['a', 'c/a', 'z1', 'z2', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4728', '1.4433928', '0.25312095', '0.23998573', '0.22569591', '0.30865809']
model name:
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Pt', 'Pt', 'Pt']
representative atom coordinates =  [[0.         0.5        0.23998573]
 [0.         0.         0.25312095]
 [0.22569591 0.72569591 0.        ]
 [0.30865809 0.80865809 0.5       ]]
spacegroup =  127
cell =  [[5.4728, 0, 0], [0, 5.4728, 0], [0, 0, 7.8994]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:26:20      -92.828045         1.113751
BFGS:    1 20:26:20      -92.961646         1.037796
BFGS:    2 20:26:20      -93.289253         0.771826
BFGS:    3 20:26:20      -93.499183         0.475792
BFGS:    4 20:26:20      -93.606949         0.306019
BFGS:    5 20:26:20      -93.648503         0.392894
BFGS:    6 20:26:20      -93.714037         0.571848
BFGS:    7 20:26:20      -93.747722         0.664954
BFGS:    8 20:26:20      -93.785813         0.633929
BFGS:    9 20:26:20      -93.948016         0.526500
BFGS:   10 20:26:20      -94.050688         0.403318
BFGS:   11 20:26:20      -94.095966         0.363974
BFGS:   12 20:26:20      -94.128167         0.397450
BFGS:   13 20:26:20      -94.177828         0.310023
BFGS:   14 20:26:20      -94.207912         0.334304
BFGS:   15 20:26:20      -94.230010         0.343542
BFGS:   16 20:26:20      -94.243507         0.241350
BFGS:   17 20:26:20      -94.251213         0.165503
BFGS:   18 20:26:20      -94.256063         0.171972
BFGS:   19 20:26:20      -94.258196         0.167828
BFGS:   20 20:26:20      -94.259497         0.163164
BFGS:   21 20:26:20      -94.261471         0.150544
BFGS:   22 20:26:20      -94.265544         0.125100
BFGS:   23 20:26:20      -94.271457         0.099378
BFGS:   24 20:26:20      -94.277252         0.087607
BFGS:   25 20:26:20      -94.281961         0.050905
BFGS:   26 20:26:20      -94.283127         0.008920
BFGS:   27 20:26:20      -94.283186         0.004629
BFGS:   28 20:26:20      -94.283195         0.004079
BFGS:   29 20:26:20      -94.283195         0.003710
BFGS:   30 20:26:20      -94.283197         0.002727
BFGS:   31 20:26:20      -94.283199         0.000900
BFGS:   32 20:26:20      -94.283200         0.000310
BFGS:   33 20:26:20      -94.283200         0.000058
BFGS:   34 20:26:20      -94.283200         0.000006
BFGS:   35 20:26:20      -94.283200         0.000000
BFGS:   36 20:26:20      -94.283200         0.000000
Minimization converged after 36 steps.
Maximum force component: 5.255170677779757e-09 eV/Angstrom
Maximum stress component: 5.0199777465998524e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']
basis =  [[1.83223717e-33 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 1.47818168e-33 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.08232329e-35 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 0.00000000e+00]
 [7.50000000e-01 2.50000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 0.00000000e+00]
 [7.50000000e-01 7.50000000e-01 0.00000000e+00]
 [2.50000000e-01 7.50000000e-01 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 5.00000000e-01]
 [2.50000000e-01 2.50000000e-01 5.00000000e-01]
 [7.50000000e-01 7.50000000e-01 5.00000000e-01]]
cellpar =  Cell([[5.472199981078613, 2.91633719042258e-36, -1.669536911862057e-31], [4.5402393914088496e-36, 5.472199981078613, 3.1780817966964504e-18], [-6.476661621045634e-33, 4.344555053989854e-18, 7.738859428526479]])
forces =  [[-1.34900145e-31  2.93345577e-27  5.22541976e-09]
 [ 1.34900145e-31  2.93345577e-27  5.22541976e-09]
 [-1.34900145e-31 -2.93345577e-27 -5.22541976e-09]
 [ 1.34900145e-31 -2.93345577e-27 -5.22541976e-09]
 [-4.39805924e-42  2.95022523e-27  5.25517068e-09]
 [ 4.39805924e-42 -2.95022523e-27 -5.25517068e-09]
 [ 2.10781477e-33 -2.95022523e-27 -5.25517068e-09]
 [-4.39805924e-42  2.95022523e-27  5.25517068e-09]
 [ 3.94950266e-10  3.94950266e-10  2.29470093e-28]
 [-3.94950266e-10 -3.94950266e-10 -2.29374704e-28]
 [-3.94950266e-10  3.94950266e-10  2.29374704e-28]
 [ 3.94950266e-10 -3.94950266e-10 -2.29470093e-28]
 [-3.05617290e-09 -3.05617290e-09 -1.77492918e-27]
 [ 3.05617290e-09  3.05617290e-09  1.77492918e-27]
 [ 3.05617290e-09 -3.05617290e-09 -1.77492918e-27]
 [-3.05617290e-09  3.05617290e-09  1.77492918e-27]]
stress =  [ 5.01997775e-11  5.01997775e-11 -1.82967547e-11  1.99370932e-26
  7.26374158e-44 -5.70231414e-59]
energy per atom =  -5.892700002366499
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3_tP16_127_f_egh, while relaxed is AB3_cP4_221_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.