element(s):
['Pd', 'Ti']
AFLOW prototype label:
A3B_hP16_194_gh_ac
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5558', '1.6459196', '0.83327078']
model name:
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Pd', 'Ti', 'Ti']
representative atom coordinates =  [[0.5        0.         0.        ]
 [0.83327078 0.66654156 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[5.5558, 0, 0], [-2.7779, 4.8114639383456, 0], [0, 0, 9.1444]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:34:05      -74.714855         0.423608
BFGS:    1 10:34:05      -74.722469         0.408333
BFGS:    2 10:34:05      -74.768176         0.277446
BFGS:    3 10:34:05      -74.785472         0.142855
BFGS:    4 10:34:05      -74.787882         0.140569
BFGS:    5 10:34:05      -74.794954         0.064728
BFGS:    6 10:34:06      -74.796060         0.029336
BFGS:    7 10:34:06      -74.796225         0.025825
BFGS:    8 10:34:06      -74.796252         0.028026
BFGS:    9 10:34:06      -74.796345         0.031927
BFGS:   10 10:34:06      -74.796505         0.032770
BFGS:   11 10:34:06      -74.796754         0.025957
BFGS:   12 10:34:06      -74.796941         0.011909
BFGS:   13 10:34:06      -74.796999         0.003570
BFGS:   14 10:34:06      -74.797005         0.000481
BFGS:   15 10:34:06      -74.797005         0.000048
BFGS:   16 10:34:06      -74.797005         0.000002
BFGS:   17 10:34:06      -74.797005         0.000000
BFGS:   18 10:34:06      -74.797005         0.000000
Minimization converged after 18 steps.
Maximum force component: 8.683480785513853e-10 eV/Angstrom
Maximum stress component: 3.458367033512517e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[5.00000000e-01 8.05595429e-35 0.00000000e+00]
 [1.00000000e+00 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 8.06350483e-35 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [8.31831474e-01 6.63662948e-01 2.50000000e-01]
 [3.36337052e-01 1.68168526e-01 2.50000000e-01]
 [8.31831474e-01 1.68168526e-01 2.50000000e-01]
 [1.68168526e-01 3.36337052e-01 7.50000000e-01]
 [6.63662948e-01 8.31831474e-01 7.50000000e-01]
 [1.68168526e-01 8.31831474e-01 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 8.73428314e-54 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[5.521064952338507, 5.221898992822914e-18, 4.314973266271905e-39], [-2.7605324761692533, 4.7813825046690654, 2.8873847120654783e-38], [-1.07334817848922e-36, -7.220403131661028e-37, 9.041427951660962]])
forces =  [[ 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]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.19094466e-26  8.68348079e-10 -2.32175424e-32]
 [-7.52011495e-10 -4.34174039e-10  2.37979810e-32]
 [ 7.52011495e-10 -4.34174039e-10  1.79935954e-32]
 [-1.19094466e-26 -8.68348079e-10  9.28701698e-33]
 [ 7.52011495e-10  4.34174039e-10  3.40553670e-48]
 [-7.52011495e-10  4.34174039e-10  1.85740340e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.51251573e-70  3.70826416e-70 -4.64350849e-33]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.22856037e-11 -1.22856037e-11  3.45836703e-11 -9.50404953e-35
  2.28489868e-47  2.40119344e-27]
energy per atom =  -4.674812832272464
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0