jarvis.io.vasp.inputs
¶
Modules handling input files for VASP calculations.
Module Contents¶
Classes¶
Class defining Poscar object. |
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Make VASP INCAR files as python dictionary of keys and values. |
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Class for individual POTCAR file handling. |
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Construct muti-atoms Postcar. |
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Make VASP KPOINTS as object. |
Functions¶
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Get necessary INCAR tags for DFT+U calculations. |
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Get number of electrons fro default POTCAR settings. |
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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
- class jarvis.io.vasp.inputs.Incar(tags={})[source]¶
Bases:
object
Make VASP INCAR files as python dictionary of keys and values.
- class jarvis.io.vasp.inputs.IndividualPotcarData(data={})[source]¶
Bases:
object
Class for individual POTCAR file handling.
- 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.
- class jarvis.io.vasp.inputs.Kpoints(filename='')[source]¶
Bases:
object
Make VASP KPOINTS as object.
- 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.