element(s):
['Ni']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.582', '1.5943455']
model name:
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:59:04       -8.771215         0.978705
BFGS:    1 10:59:04       -8.800903         0.811981
BFGS:    2 10:59:05       -8.853022         0.090894
BFGS:    3 10:59:05       -8.853367         0.111117
BFGS:    4 10:59:05       -8.853664         0.093513
BFGS:    5 10:59:06       -8.854041         0.025012
BFGS:    6 10:59:06       -8.854074         0.005721
BFGS:    7 10:59:06       -8.854076         0.000301
BFGS:    8 10:59:06       -8.854076         0.000019
BFGS:    9 10:59:07       -8.854076         0.000000
BFGS:   10 10:59:07       -8.854076         0.000000
Minimization converged after 10 steps.
Maximum force component: 3.339116452053389e-32 eV/Angstrom
Maximum stress component: 4.346048901971778e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.4904974669571036, 1.000310674692373e-17, -5.674625497800219e-38], [-1.2452487334785518, 2.1568340744456456, -8.334274453678843e-38], [-8.209149074679776e-37, -8.907632045195417e-37, 4.063519655690337]])
forces =  [[ 2.30233135e-32 -1.32925163e-32 -3.33911645e-32]
 [-2.30233135e-32  1.32925163e-32  3.33911645e-32]]
stress =  [ 4.34604890e-10  4.34604890e-10  3.37442077e-10  3.16434536e-33
  6.08978549e-34 -6.18026252e-26]
energy per atom =  -4.427037931709897
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0