ELATE¶

With the output of a given DFT code or direct input of an elastic tensor MechElastic can perform ELATE’s anisotropic analysis and produce the same 2d and 3d plots of elastic properties. The original website for ELATE can be found here, <http://progs.coudert.name/elate>.

Examples of the implementation can be found in MechElasticexamplesELATE.py or MechElasticexamplesmechelastic_w_mpDatabase.py

Direct output from a DFT code usage:

import mechelastic
# Produce the 2D plots for the Shear modulus
# elastic_calc - ['SHEAR','POISSON','YOUNG','LC']
# npoints - number of points to use to make the plot
mechelastic.calculate_elastic_anisotropy(outfile = 'si.elastic.out',infile = 'si.elastic.in',                                                                            code="qe_thermo_pw",                                                                                                             plot="2D",
                                         elastic_calc= 'SHEAR'
                                         npoints = 100)
# Produce the 3D plots for the Shear modulus
# elastic_calc - ['SHEAR','POISSON','YOUNG','LC']
# npoints - number of points to use to make the plot
mechelastic.calculate_elastic_anisotropy(outfile = 'si.elastic.out', infile = 'si.elastic.in',
                                         code="qe_thermo_pw",
                                         plot="3D",
                                         elastic_calc= 'SHEAR'
                                         npoints = 100)
# Just output the ELATE analysis
mechelastic.calculate_elastic_anisotropy(outfile = 'si.elastic.out',infile = 'si.elastic.in', code="qe_thermo_pw")

Direct input of a elastic tensor usage:

from mechelastic.core import ELATE
from mechelastic.parsers import QE_thermo_pw_Parser

output = QE_thermo_pw_Parser(outfile = 'si.elastic.out',
                             infile =   'si.elastic.in' )
# This is a 6X6 matrix. Input your tensor here.
elastic_tensor = output.elastic_tensor

row = elastic_tensor.shape[0]
col = elastic_tensor.shape[1]
rowsList = []
for i in range(row):
    columnsList = []
    for j in range(col):
        columnsList.append(round(elastic_tensor[i, j],3))
    rowsList.append(columnsList)
elastic_tensor = ELATE.ELATE(rowsList)

voigt_shear  = elastic_tensor.voigtShear

elastic_tensor.plot3D(elastic_calc="LC", npoints = 100)
elastic_tensor.plot2D(elastic_calc="LC", npoints = 100)

ELATE Object Usage
- 1.1 Initialization of the ELATE object
- 1.2 Interacting with the ELATE object