def main():
if args.adjust_pressure == 1:
args.adjust_pressure = True
else:
args.adjust_pressure = False
mechelastic.calculate_elastic(
code=args.code,
dim=args.dim,
infile=args.input,
crystal=args.crystal,
anaddbfile=args.anaddbfile,
adjust_pressure=args.adjust_pressure,
qe_outfile=args.qe_outfile,
verbose=args.verbose,
)
#!/usr/bin/env python3 import mechelastic mechelastic.calculate_elastic() # Use this script to run MechElastic from an OUTCAR VASP file
def main():
mechelastic.calculate_elastic(
code=args.code, dim=args.dim, infile=args.input, crystal=args.crystal
)
# -*- coding: utf-8 -*-
"""
Created on Wed Aug 19 01:10:57 2020
@author: lllan
"""
from mechelastic.parsers import QE_thermo_pw_Parser
from mechelastic import calculate_elastic
from mechelastic.core import ElasticProperties
calculate_elastic(outfile='si.elastic.out',
infile='si.elastic.in',
crystal='cubic',
code="qe_thermo_pw")
parser = QE_thermo_pw_Parser(outfile='si.elastic.out', infile='si.elastic.in')
elastic_tensor = parser.elastic_tensor
structure = parser.structure
lattice_constant = parser.lattice_constant
crystal_type = 'cubic'
elastic_properties = ElasticProperties(elastic_tensor, structure, crystal_type)
bulk_modulus_voigt = elastic_properties.bulk_modulus_voigt
# -*- coding: utf-8 -*-
"""
Created on Wed Aug 19 01:12:27 2020
@author: lllan
"""
from mechelastic.parsers import QE_ElaStic_Parser
from mechelastic import calculate_elastic
from mechelastic.core import ElasticProperties
calculate_elastic(outfile="ElaStic_2nd.out",
infile="scf.in",
crystal='cubic',
code="qe_ElaStic")
parser = QE_ElaStic_Parser(outfile="ElaStic_2nd.out", infile="scf.in")
elastic_tensor = parser.elastic_tensor
structure = parser.structure
lattice_constant = parser.lattice_constant
crystal_type = 'cubic'
elastic_properties = ElasticProperties(elastic_tensor, structure, crystal_type)
bulk_modulus_voigt = elastic_properties.bulk_modulus_voigt