jarvis.io.vasp.inputs

Modules handling input files for VASP calculations.

Module Contents

Classes

Poscar

Class defining Poscar object.

Incar

Make VASP INCAR files as python dictionary of keys and values.

IndividualPotcarData

Class for individual POTCAR file handling.

Potcar

Construct muti-atoms Postcar.

Kpoints

Make VASP KPOINTS as object.

Functions

find_ldau_magmom(atoms='', default_magmom=True, U=3.0, mag=5.0, amix=0.2, bmix=1e-05, amixmag=0.8, bmixmag=1e-05, lsorbit=False)

Get necessary INCAR tags for DFT+U calculations.

get_nelect(atoms=None, default_pot=None)

Get number of electrons fro default POTCAR settings.

add_ldau_incar(use_incar_dict={}, atoms=None, Uval=2, lsorbit=False, default_magmom=True)

Add LDAU in incase, especially made for spillage calcs.

class jarvis.io.vasp.inputs.Poscar(atoms, comment='System')[source]

Bases: object

Class defining Poscar object.

Constructued from the Atoms object.

Args:

atoms : Atoms object

comment : Header of Poscar file

static from_file(filename='POSCAR')[source]

Read simple POSCAR file from the path.

to_dict(self)[source]

Convert Poscar object to a dictionary.

classmethod from_dict(self, d={})[source]

Construct Poscar object from a dictionary.

to_string(self)[source]

Make the Poscar object to a string.

write_file(self, filename)[source]

Write the Poscar object to a file.

static from_string(lines)[source]

Read Poscar from strings, useful in reading files/streams.

__repr__(self)[source]

Represent the Poscar class.

class jarvis.io.vasp.inputs.Incar(tags={})[source]

Bases: object

Make VASP INCAR files as python dictionary of keys and values.

static from_file(filename='INCAR')[source]

Read INCAR file.

update(self, d={})[source]

Provide the new tags as a dictionary to update Incar object.

to_dict(self)[source]

Convert into dictionary.

classmethod from_dict(self, data={})[source]

Construct from dictionary.

static from_string(lines)[source]

Construct from string.

__repr__(self)[source]

Representation of the class.

write_file(self, filename)[source]

Write Incar to a file.

class jarvis.io.vasp.inputs.IndividualPotcarData(data={})[source]

Bases: object

Class for individual POTCAR file handling.

from_string(lines)[source]

Generate some of the contents in the POTCAR.

from_file(filename='POTCAR')[source]

Read from file.

__repr__(self)[source]

Reprent the class.

class jarvis.io.vasp.inputs.Potcar(elements=[], pot_type='POT_GGA_PAW_PBE', pot_json_path='', potcar_strings=[])[source]

Bases: object

Construct muti-atoms Postcar.

static from_atoms(atoms=None, pot_type=None)[source]

Obtain POTCAR for atoms object.

classmethod from_dict(self, d={})[source]

Build class from a dictionary.

to_dict(self)[source]

Convert to a dictionary.

catenate_potcar_files(self, destination_filename='POTCAR', filenames=[])[source]

Catenate potcars of sifferent elements.

list_potcar_files(self)[source]

List POTCAR files.

write_file(self, filename='POTCAR')[source]

Write POTCAR file.

__repr__(self)[source]

Represent Potcar.

class jarvis.io.vasp.inputs.Kpoints(filename='')[source]

Bases: object

Make VASP KPOINTS as object.

classmethod read(self, lines)[source]

Read from an open file.

get_mesh_kp(lines='')[source]

Read Kpoints as grid.

get_ibz_kp(lines='')[source]

Read the Kpoints in the line-mode.

jarvis.io.vasp.inputs.find_ldau_magmom(atoms='', default_magmom=True, U=3.0, mag=5.0, amix=0.2, bmix=1e-05, amixmag=0.8, bmixmag=1e-05, lsorbit=False)[source]

Get necessary INCAR tags for DFT+U calculations.

jarvis.io.vasp.inputs.get_nelect(atoms=None, default_pot=None)[source]

Get number of electrons fro default POTCAR settings.

jarvis.io.vasp.inputs.add_ldau_incar(use_incar_dict={}, atoms=None, Uval=2, lsorbit=False, default_magmom=True)[source]

Add LDAU in incase, especially made for spillage calcs.