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 09:18:02      -92.828045        1.1138
BFGS:    1 09:18:02      -92.961646        1.0378
BFGS:    2 09:18:02      -93.289253        0.7718
BFGS:    3 09:18:02      -93.499183        0.4758
BFGS:    4 09:18:02      -93.606949        0.3060
BFGS:    5 09:18:02      -93.648503        0.3929
BFGS:    6 09:18:02      -93.714037        0.5718
BFGS:    7 09:18:02      -93.747722        0.6650
BFGS:    8 09:18:02      -93.785813        0.6339
BFGS:    9 09:18:02      -93.948016        0.5265
BFGS:   10 09:18:02      -94.050688        0.4033
BFGS:   11 09:18:02      -94.095966        0.3640
BFGS:   12 09:18:02      -94.128167        0.3975
BFGS:   13 09:18:02      -94.177828        0.3100
BFGS:   14 09:18:02      -94.207912        0.3343
BFGS:   15 09:18:02      -94.230010        0.3435
BFGS:   16 09:18:02      -94.243507        0.2413
BFGS:   17 09:18:02      -94.251213        0.1655
BFGS:   18 09:18:02      -94.256063        0.1720
BFGS:   19 09:18:02      -94.258196        0.1678
BFGS:   20 09:18:02      -94.259497        0.1632
BFGS:   21 09:18:02      -94.261471        0.1505
BFGS:   22 09:18:02      -94.265544        0.1251
BFGS:   23 09:18:02      -94.271457        0.0994
BFGS:   24 09:18:02      -94.277252        0.0876
BFGS:   25 09:18:02      -94.281961        0.0509
BFGS:   26 09:18:02      -94.283127        0.0089
BFGS:   27 09:18:02      -94.283186        0.0046
BFGS:   28 09:18:02      -94.283195        0.0041
BFGS:   29 09:18:02      -94.283195        0.0037
BFGS:   30 09:18:02      -94.283197        0.0027
BFGS:   31 09:18:02      -94.283199        0.0009
BFGS:   32 09:18:02      -94.283200        0.0003
BFGS:   33 09:18:02      -94.283200        0.0001
BFGS:   34 09:18:02      -94.283200        0.0000
BFGS:   35 09:18:02      -94.283200        0.0000
BFGS:   36 09:18:02      -94.283200        0.0000
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.