jarvis.tasks.vasp.vasp
¶
Modules for high-throughput VASP calculations.
Module Contents¶
Classes¶
Provide sets of VASP calculations. |
|
Construct a VASP calculation job. |
|
Construct class containing severalgeneric Incar object. |
Functions¶
|
Write template job.py with VaspJob.to_dict() job.json. |
|
Write template job.py with JobFactory.to_dict() job.json. |
|
Write template job.py with JobFactory.to_dict() job.json. |
- jarvis.tasks.vasp.vasp.write_vaspjob(pyname='job.py', job_json='')[source]¶
Write template job.py with VaspJob.to_dict() job.json.
- jarvis.tasks.vasp.vasp.write_jobfact(pyname='job.py', job_json='', input_arg='v.soc_spillage()\n')[source]¶
Write template job.py with JobFactory.to_dict() job.json.
- jarvis.tasks.vasp.vasp.write_jobfact_optb88vdw(pyname='job.py', job_json='')[source]¶
Write template job.py with JobFactory.to_dict() job.json.
- class jarvis.tasks.vasp.vasp.JobFactory(name='Jobs', poscar=None, use_incar_dict={}, vasp_cmd='', pot_type='POT_GGA_PAW_PBE', copy_files=[], attempts=5, stderr_file='std_err.txt', output_file='vasp.out', optional_params={'kppa': 1000, 'extension': 'SCAN', 'encut': 500, 'kpleng': 20, 'line_density': 20, 'wann_cmd': '~/bin/wannier90.x wannier90', 'wt_cmd': '~/bin/wt.x', 'run_wannier': True, 'ldau': False, 'Uval': 2.0}, steps=['ENCUT', 'KPLEN', 'RELAX', 'BANDSTRUCT', 'LOPTICS', 'MBJOPTICS', 'ELASTIC', 'SPILLAGE', 'EFG', 'MAGORDER', 'DFPT', 'RAMANINTS', 'SHG'])[source]¶
Bases:
object
Provide sets of VASP calculations.
- workflow(generic_incar='')[source]¶
Use for functional based high-throughput calculations.
This will converge k-points, cut-offs, and then carry several property calculations. Args:
mat : Poscar object
- magorder(min_configs=3, length=20)[source]¶
Determine structures for FM, AFM, FiM magnetic ordering.
- elastic(mat=None, encut=None, nbands=None, potim=0.015, npar=None, length=20)[source]¶
Use for elastic property calculations using IBRION = 6.
Enforces conventional standard structure.
- Args:
mat : Poscar object
encut : Plane-wave cut-off, 1.3 times will be used
nbands : number of bands, generally high-value recommended
npar : NPAR tag, see VASP manual, set it as number of cores
length : K-points in length unit
- efg(mat=None, encut=None, nbands=None, length=20)[source]¶
Use for electric field gradient calculation.
- Args:
mat : Poscar object
encut : Plane-wave cut-off, 1.3 times will be used
nbands : number of bands, increased to threee times
length : K-points in length unit
- dfpt(mat=None, encut=None, nbands=None, length=20)[source]¶
Use for density functional perturbation theory calculation.
- Args:
mat : Poscar object
encut : Plane-wave cut-off, 1.3 times will be used
nbands : number of bands, increased to threee times
length : K-points in length unit
- mbj_loptics(mat=None, encut=None, nbands=None, length=20)[source]¶
Use for TBmBJ meta-GGA calculation.
- Args:
mat : Poscar object
encut : Plane-wave cut-off, 1.3 times will be used
nbands : number of bands, increased to threee times
length : K-points in length unit
- soc_spillage(mat=None, encut=None, nbands=None, kppa=1000, leng=None)[source]¶
Use for SOC spillage calculation.
- Args:
mat : Poscar object
encut : Plane-wave cut-off, 1.3 times will be used
nbands : number of bands, increased to threee times
kppa : K-points in kpoints per atom unit
- loptics(mat=None, encut=None, nbands=None, length=20)[source]¶
Use in linear-optics calculations.
- Args:
mat : Poscar object
encut : Plane-wave cut-off, 1.3 times will be used
nbands : number of bands, increased to threee times
length : K-points in length unit
- band_structure(mat=None, encut=None, line_density=20, nbands=None, copy_prev_chgcar=None)[source]¶
Use in band-structure calculations.
- Args:
mat : Poscar object
encut : Plane-wave cut-off, 1.3 times will be used
nbands : number of bands, increased to threee times
- line_densitynumber of k-points between two
high-symmetry k-points
copy_prev_chgcar : path of CHGCAR file for Non-SCF step
- optimize_geometry(mat=None, encut=None, length=None)[source]¶
Use in optimizing lattice-parameter and internal psotions.
- Args:
mat : Poscar object
encut : Plane-wave cut-off
length : K-points in length unit
- converg_encut(encut=500, mat=None, starting_length=10, tol=0.001)[source]¶
Provide function to converg plane-wave cut-off.
- Args:
encut: intial cutoff
mat: Poscar object
- Returns:
encut: converged cut-off
- class jarvis.tasks.vasp.vasp.VaspJob(poscar=None, kpoints=None, incar=None, potcar=None, vasp_cmd='mpirun vasp_std', output_file='vasp.out', stderr_file='std_err.txt', jobname='test', pot_type=None, copy_files=['/users/knc6/bin/vdw_kernel.bindat'], attempts=5)[source]¶
Bases:
object
Construct a VASP calculation job.