element(s):
['Pd']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9372']
model name:
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.9372, 0, 0], [0, 3.9372, 0], [0, 0, 3.9372]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:36:04      -15.515178         0.604683
BFGS:    1 15:36:04      -15.529548         0.503811
BFGS:    2 15:36:04      -15.559695         0.053220
BFGS:    3 15:36:05      -15.559998         0.004033
BFGS:    4 15:36:05      -15.560000         0.000020
BFGS:    5 15:36:05      -15.560000         0.000000
BFGS:    6 15:36:05      -15.560000         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2451700852655687e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Pd', 'Pd']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.8900000353621618, 8.981060506718627e-33, -4.43594182735336e-34], [-8.783060638829398e-33, 3.8900000353621618, -7.450182555044104e-20], [-3.0515352628895492e-33, -7.450182555043564e-20, 3.8900000353621618]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.24517009e-15  1.24517009e-15  1.24517009e-15  5.56493367e-31
  4.24248212e-36 -4.86962662e-52]
energy per atom =  -3.890000004785273
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0