element(s):
['Mn', 'Pd']
AFLOW prototype label:
AB3_tI16_139_e_cde
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:
['3.9538', '3.9808033', '0.87609616', '0.62509211']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn', 'Pd', 'Pd', 'Pd']
representative atom coordinates =  [[0.         0.         0.87609616]
 [0.         0.5        0.        ]
 [0.         0.5        0.25      ]
 [0.         0.         0.62509211]]
spacegroup =  139
cell =  [[3.9538, 0, 0], [0, 3.9538, 0], [0, 0, 15.7393]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:43:54     -147.579147         5.607563
BFGS:    1 11:43:54     -148.387379         5.228610
BFGS:    2 11:43:54     -149.131086         4.818387
BFGS:    3 11:43:54     -149.807787         4.375878
BFGS:    4 11:43:54     -150.413802         3.899729
BFGS:    5 11:43:54     -150.946707         3.403387
BFGS:    6 11:43:54     -151.409653         2.920930
BFGS:    7 11:43:54     -151.788301         2.335544
BFGS:    8 11:43:55     -152.076889         1.710227
BFGS:    9 11:43:55     -152.270152         1.043914
BFGS:   10 11:43:55     -152.363210         0.337035
BFGS:   11 11:43:55     -152.371695         0.110776
BFGS:   12 11:43:55     -152.371891         0.096080
BFGS:   13 11:43:55     -152.373189         0.062734
BFGS:   14 11:43:55     -152.373698         0.040076
BFGS:   15 11:43:55     -152.373844         0.009921
BFGS:   16 11:43:55     -152.373853         0.001582
BFGS:   17 11:43:55     -152.373853         0.000066
BFGS:   18 11:43:55     -152.373853         0.000016
BFGS:   19 11:43:55     -152.373853         0.000003
BFGS:   20 11:43:55     -152.373853         0.000000
BFGS:   21 11:43:55     -152.373853         0.000000
Minimization converged after 21 steps.
Maximum force component: 2.6224195768413264e-09 eV/Angstrom
Maximum stress component: 5.359505608504179e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']
basis =  [[0.00000000e+00 1.29017085e-32 8.74940060e-01]
 [0.00000000e+00 1.61271357e-33 1.25059940e-01]
 [5.00000000e-01 5.00000000e-01 3.74940060e-01]
 [5.00000000e-01 5.00000000e-01 6.25059940e-01]
 [0.00000000e+00 5.00000000e-01 1.12861235e-16]
 [5.00000000e-01 1.43237739e-48 1.12861235e-16]
 [5.00000000e-01 1.04826382e-32 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [3.00926554e-35 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 4.83814070e-33 2.50000000e-01]
 [2.40741243e-35 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.45144221e-32 7.50000000e-01]
 [0.00000000e+00 1.61271357e-32 6.24940283e-01]
 [2.93299616e-39 4.03178391e-33 3.75059717e-01]
 [5.00000000e-01 5.00000000e-01 1.24940283e-01]
 [5.00000000e-01 5.00000000e-01 8.75059717e-01]]
cellpar =  Cell([[3.821494376665249, -7.803696570367592e-36, -2.5807745754663273e-32], [-4.457204448420817e-36, 3.8214943766652483, -1.2548447913226337e-17], [1.3617547776231975e-32, -4.996934218259262e-17, 15.29058465896283]])
forces =  [[ 2.33548453e-42 -8.56982929e-27  2.62241958e-09]
 [-1.88414220e-31  8.56982929e-27 -2.62241958e-09]
 [ 2.33548453e-42 -8.56982929e-27  2.62241958e-09]
 [-1.88414220e-31  8.56982929e-27 -2.62241958e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.35698471e-63  1.23183939e-47 -3.76942014e-30]
 [ 3.35698471e-63 -1.23183939e-47  3.76942014e-30]
 [ 1.17494465e-63 -4.31143787e-48  1.31929705e-30]
 [ 4.19623089e-63 -1.53979924e-47  4.71177518e-30]
 [-1.88414220e-31 -9.29223974e-29  2.84918449e-11]
 [-1.88414220e-31  9.29223974e-29 -2.84918449e-11]
 [-1.88414220e-31 -9.29223974e-29  2.84918449e-11]
 [-1.88414220e-31  9.29223974e-29 -2.84918449e-11]]
stress =  [ 5.35950561e-10  5.35950561e-10  2.15829953e-11  2.83403902e-26
 -8.43768163e-34  1.21825384e-48]
energy per atom =  -9.523365804260846
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0