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crystal_latticee

esta.general.crystal_latticee

Crystal lattice class to define lattice parameters and basis crystal = lattice + basis (atoms or molecules )

Author: Sonu Kumar

Email: sonukumar.physics@gmail.com

Date: April, 2017, 2019, 2020

adapted from ----> vaspBag/crystal_lattice.py

CrystalLattice

Crystal lattice class to define lattice parameters and basis crystal = lattice + basis (atoms or molecules )

get_poscar()

get poscar file variables:

Parameters:

  • POSCAR (str) –

    file name

Returns:

  • if l_SelectDynamics: –

    return self.tau_cartesian, self.real_volume, self.LV1, self.LV2, self.LV3,self.atm_type, self.natom_type, self.natoms, self.atomFix, self.atomMove

  • else ( ) –

    return self.tau_cartesian, self.real_volume, self.LV1, self.LV2, self.LV3,self.atm_type, self.natom_type, self.natoms

reciprocal_lattice()

method to calculate the reciprocal lattice vectors

Parameters:

  • real –

Returns:

  • reciprocal space lattice vectors : b1, b2, b3 –
Notes

a factor of 2pi is included in b1, b2, and b3

get_all_atoms_labels()

by reading POSCAR, find the atomic labels of the atoms and total no of atoms

parameters

poscar file : str POSCAR file in current dir.

Returns:

  • atomic labels: list of strings of atomic lebels of all atoms according to the numbering of atoms in POSCAR file –

    list of strings of atomic lebels of all atoms according to the numbering of atoms in POSCAR file

  • no. of atoms : integer –

    total number of atoms in the POSCAR file

  • sequence of numbers : scalars –

    seq of numbers starting from 1 to ntotal for all atoms (e.g. 1 1 1 2 3 4 4 .. )

  • author ( sk ) –
  • email ( physics @ com ) –