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_NiRh__SM_306597220004_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 14:08:12       -8.771215         0.978706
BFGS:    1 14:08:12       -8.800903         0.811979
BFGS:    2 14:08:12       -8.853022         0.090898
BFGS:    3 14:08:12       -8.853367         0.111114
BFGS:    4 14:08:12       -8.853664         0.093515
BFGS:    5 14:08:12       -8.854041         0.024995
BFGS:    6 14:08:12       -8.854074         0.005720
BFGS:    7 14:08:12       -8.854076         0.000302
BFGS:    8 14:08:13       -8.854076         0.000019
BFGS:    9 14:08:13       -8.854076         0.000000
BFGS:   10 14:08:13       -8.854076         0.000000
Minimization converged after 10 steps.
Maximum force component: 3.212357712704724e-32 eV/Angstrom
Maximum stress component: 4.273531993814624e-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([[2.4904971709835433, -2.603242103542441e-18, 1.1765816642662885e-37], [-1.2452485854917716, 2.1568338181250253, 2.708249269217094e-36], [-1.8636498055653816e-36, -6.975431115752085e-36, 4.063519949631961]])
forces =  [[-8.31397334e-33  3.21235771e-32  4.08196970e-68]
 [-1.21511918e-32  3.32312867e-33  3.68930240e-69]]
stress =  [ 4.27353199e-10  4.27353199e-10  3.35405308e-10 -1.17197982e-34
 -2.02992859e-34 -5.80323464e-26]
energy per atom =  -4.427037932303495
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0