pyprocar.elkparser package¶
Submodules¶
pyprocar.elkparser.elkparser module¶
Created on Fri March 2 2020 @author: Pedram Tavadze
-
class
pyprocar.elkparser.elkparser.
ElkParser
(elkin='elk.in', kdirect=True)[source]¶ Bases:
object
- Attributes
composition
Returns the composition of the structure
fermi
Returns the fermi energy read from FERMI.OUT
high_symmetry_points
Returns the corrdinates of high symmtery points provided in elk.in
knames
Returns the names of the high symmetry points(x ticks) provided in elk.in
natom
Returns number of atoms in the structure
nhigh_sym
Returns nu,ber of high symmetry points
nkpoints
Returns total number of kpoints
nspecies
Returns number of species
reclat
Returns the reciprocal lattice read from LATTICE.OUT
- spd_orb
tasks
Returns the tasks calculated by elk
-
property
composition
¶ Returns the composition of the structure
-
property
fermi
¶ Returns the fermi energy read from FERMI.OUT
-
property
high_symmetry_points
¶ Returns the corrdinates of high symmtery points provided in elk.in
-
property
knames
¶ Returns the names of the high symmetry points(x ticks) provided in elk.in
-
property
natom
¶ Returns number of atoms in the structure
-
property
nhigh_sym
¶ Returns nu,ber of high symmetry points
-
property
nkpoints
¶ Returns total number of kpoints
-
property
nspecies
¶ Returns number of species
-
property
reclat
¶ Returns the reciprocal lattice read from LATTICE.OUT
-
property
spd_orb
¶
-
property
tasks
¶ Returns the tasks calculated by elk