I was trying to calculate the elastic constant for Zirconia and was facing these this error.
Can you please help in solving this
In [1]:
Import the basic libraries
ASE system
import ase
from ase import Atom, Atoms
from ase import io
from ase.lattice.spacegroup import crystal
Spacegroup/symmetry library
from pyspglib import spglib
iPython utility function
from IPython.core.display import Image
Import the qe-util package
from qeutil import RemoteQE
Access info
import hostj
In [2]:
Import additional library for elastic constants calculations
import elastic
In [3]:
Stup the SiC crystal
Create a cubic crystal with a spacegroup F-43m (216)
a=5.010767
cryst = crystal(['Zr','O','O'],
[(0, 0, 0), (0.25, 0.25, 0.25),(-0.25,-0.25,-0.25)],
spacegroup=225,
cellpar=[a, a, a, 90, 90, 90])
/home/lim520/miniconda/envs/nipy/lib/python2.7/site-packages/ase/lattice/spacegroup/spacegroup.py:380: UserWarning: scaled_positions 1 and 2 are equivalent
'are equivalent'%(kinds[ind], kind))
In [4]:
Check the spacegroup (symmetry) of our creation
spglib.get_spacegroup(cryst)
Out[4]:
'Fm-3m (225)'
In [5]:
Create a Quantum Espresso calculator for our work.
This object encapsulates all parameters of the calculation,
not the system we are investigating.
qe=RemoteQE(label='Zirconia',
kpts=[4,4,4],
xc='pz', # Exchange functional type in the name of the pseudopotentials
pp_type='hgh', # Variant of the pseudopotential
pp_format='UPF', # Format of the pseudopotential files
ecutwfc=70,
pseudo_dir='../pspot',
use_symmetry=True,
procs=8) # Use 8 cores for the calculation
Check where the calculation files will reside on the local machine.
print qe.directory
calc/Zirconia.MeFc1O
In [6]:
Assign the calculator to our system
cryst.set_calculator(qe)
In [7]:
Run the calculation to get stress tensor (in Voigt notation, GPa) and pressure (in GPa)
Dear Dr. Jochym
I was trying to calculate the elastic constant for Zirconia and was facing these this error.
Can you please help in solving this
In [1]:
Import the basic libraries
ASE system
import ase
from ase import Atom, Atoms
from ase import io
from ase.lattice.spacegroup import crystal
Spacegroup/symmetry library
from pyspglib import spglib
iPython utility function
from IPython.core.display import Image
Import the qe-util package
from qeutil import RemoteQE
Access info
import hostj
In [2]:
Import additional library for elastic constants calculations
import elastic
In [3]:
Stup the SiC crystal
Create a cubic crystal with a spacegroup F-43m (216)
a=5.010767
cryst = crystal(['Zr','O','O'],
/home/lim520/miniconda/envs/nipy/lib/python2.7/site-packages/ase/lattice/spacegroup/spacegroup.py:380: UserWarning: scaled_positions 1 and 2 are equivalent 'are equivalent'%(kinds[ind], kind))
In [4]:
Check the spacegroup (symmetry) of our creation
spglib.get_spacegroup(cryst)
Out[4]:
'Fm-3m (225)'
In [5]:
Create a Quantum Espresso calculator for our work.
This object encapsulates all parameters of the calculation,
not the system we are investigating.
qe=RemoteQE(label='Zirconia',
Check where the calculation files will reside on the local machine.
print qe.directory
calc/Zirconia.MeFc1O
In [6]:
Assign the calculator to our system
cryst.set_calculator(qe)
In [7]:
Run the calculation to get stress tensor (in Voigt notation, GPa) and pressure (in GPa)
print "Stress tensor (GPa):", cryst.get_stress()/ase.units.GPa
print "External pressure (GPa):", cryst.get_pressure()/ase.units.GPa
Stress tensor (GPa): [ 0.208 0.208 0.208 -0. -0. -0. ] External pressure (GPa): -0.208
In [8]:
fit=cryst.get_BM_EOS(lo=0.96, # lower bound of the volumes range
print "\nA0=%.4f A ; B0=%.1f GPa ; B0'=%.2f " % (fit[0]**(1.0/3), fit[1]/ase.units.GPa, fit[2])
Launching: 1 2 3 4 5 Done: 1 2 3 4 5
A0=5.0085 A ; B0=245.8 GPa ; B0'=3.78
In [9]:
deformations=cryst.get_elastic_tensor(mode='deformations')
In [10]:
elastic.ParCalculate(deformations,qe);
Launching:
NotImplementedError Traceback (most recent call last)