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 15:53:18      -92.828045         1.113751
BFGS:    1 15:53:18      -92.961646         1.037796
BFGS:    2 15:53:18      -93.289253         0.771826
BFGS:    3 15:53:18      -93.499183         0.475792
BFGS:    4 15:53:18      -93.606949         0.306019
BFGS:    5 15:53:18      -93.648503         0.392894
BFGS:    6 15:53:18      -93.714037         0.571848
BFGS:    7 15:53:18      -93.747722         0.664954
BFGS:    8 15:53:18      -93.785813         0.633929
BFGS:    9 15:53:18      -93.948016         0.526500
BFGS:   10 15:53:18      -94.050688         0.403318
BFGS:   11 15:53:18      -94.095966         0.363974
BFGS:   12 15:53:18      -94.128167         0.397450
BFGS:   13 15:53:18      -94.177828         0.310023
BFGS:   14 15:53:18      -94.207912         0.334304
BFGS:   15 15:53:18      -94.230010         0.343542
BFGS:   16 15:53:18      -94.243507         0.241350
BFGS:   17 15:53:18      -94.251213         0.165503
BFGS:   18 15:53:18      -94.256063         0.171972
BFGS:   19 15:53:18      -94.258196         0.167828
BFGS:   20 15:53:18      -94.259497         0.163164
BFGS:   21 15:53:18      -94.261471         0.150544
BFGS:   22 15:53:18      -94.265544         0.125100
BFGS:   23 15:53:18      -94.271457         0.099378
BFGS:   24 15:53:18      -94.277252         0.087607
BFGS:   25 15:53:18      -94.281961         0.050905
BFGS:   26 15:53:18      -94.283127         0.008920
BFGS:   27 15:53:18      -94.283186         0.004629
BFGS:   28 15:53:18      -94.283195         0.004079
BFGS:   29 15:53:18      -94.283195         0.003710
BFGS:   30 15:53:18      -94.283197         0.002727
BFGS:   31 15:53:18      -94.283199         0.000900
BFGS:   32 15:53:18      -94.283200         0.000310
BFGS:   33 15:53:18      -94.283200         0.000058
BFGS:   34 15:53:18      -94.283200         0.000006
BFGS:   35 15:53:18      -94.283200         0.000000
BFGS:   36 15:53:18      -94.283200         0.000000
Minimization converged after 36 steps.
Maximum force component: 5.25517314911039e-09 eV/Angstrom
Maximum stress component: 5.019962008774373e-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 =  [[0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [2.24424259e-34 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 8.44675246e-34 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [2.02778863e-33 4.50493465e-33 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([[5.472199981078614, 1.6015793649457194e-35, 1.8764316185153377e-31], [1.0246205427616404e-35, 5.472199981078612, 3.7307301211507947e-17], [-6.325018731517521e-32, 5.4151339617700356e-17, 7.738859428526479]])
forces =  [[-1.34900145e-31  3.65639787e-26  5.22541997e-09]
 [-1.34900145e-31  3.65636752e-26  5.22541997e-09]
 [-1.34900145e-31 -3.65639450e-26 -5.22541997e-09]
 [-1.34900145e-31 -3.65637089e-26 -5.22541997e-09]
 [ 1.34900145e-31  3.67719017e-26  5.25517315e-09]
 [ 1.34900145e-31 -3.67719017e-26 -5.25517315e-09]
 [-6.74500723e-32 -3.67719691e-26 -5.25517315e-09]
 [-1.34900145e-31  3.67724413e-26  5.25517315e-09]
 [ 3.94949712e-10  3.94949712e-10  2.69261137e-27]
 [-3.94949712e-10 -3.94949712e-10 -2.69261137e-27]
 [-3.94949712e-10  3.94949712e-10  2.69261137e-27]
 [ 3.94949712e-10 -3.94949712e-10 -2.69261137e-27]
 [-3.05617449e-09 -3.05617449e-09 -2.08358877e-26]
 [ 3.05617449e-09  3.05617449e-09  2.08357923e-26]
 [ 3.05617449e-09 -3.05617449e-09 -2.08357923e-26]
 [-3.05617449e-09  3.05617449e-09  2.08358877e-26]]
stress =  [ 5.01996201e-11  5.01996201e-11 -1.82969713e-11 -2.52426563e-27
 -5.82118681e-34 -8.03095765e-50]
energy per atom =  -5.892700002366493
===============================================
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.