jarvis.tasks.vasp package

Submodules

jarvis.tasks.vasp.vasp module

Modules for high-throughput VASP calculations.

class jarvis.tasks.vasp.vasp.GenericIncars(name='', incar={}, pot_type='')

Bases: object

Construct class containing severalgeneric Incar object.

For different psuedopotentials

lda()

Select LDA functional.

optb88vdw()

Select OptB88vdW functional.

pbe()

Select GGA-PBE functional.

scan()

Select GGA-PBE functional.

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={'Uval': 2.0, 'encut': 500, 'extension': 'SCAN', 'kpleng': 20, 'kppa': 1000, 'ldau': False, 'line_density': 20, 'run_wannier': True, 'wann_cmd': '~/bin/wannier90.x wannier90', 'wt_cmd': '~/bin/wt.x'}, steps=['ENCUT', 'KPLEN', 'RELAX', 'BANDSTRUCT', 'LOPTICS', 'MBJOPTICS', 'ELASTIC', 'SPILLAGE', 'EFG', 'MAGORDER', 'DFPT', 'RAMANINTS', 'SHG'])

Bases: object

Provide sets of VASP calculations.

all_lda_calcs()

Use for LDA based HT.

all_optb88vdw_calcs()

Use for OptB88vdW based HT.

all_pbe_calcs()

Use for PBE based HT.

all_scan_calcs()

Use for SCAN based HT.

band_structure(mat=None, encut=None, line_density=20, nbands=None, copy_prev_chgcar=None)

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_density : number of k-points between two

high-symmetry k-points

copy_prev_chgcar : path of CHGCAR file for Non-SCF step

converg_encut(encut=500, mat=None, starting_length=10, tol=0.001)

Provide function to converg plane-wave cut-off.

Args:

encut: intial cutoff

mat: Poscar object

Returns:

encut: converged cut-off

converg_kpoint(length=0, mat=None, encut=500, tol=0.001)

Provide function to converg K-points.

Args:

lenght: K-point line density

mat: Poscar object with structure information

Returns:

length1: K-point line density

dfpt(mat=None, encut=None, nbands=None, length=20)

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

efg(mat=None, encut=None, nbands=None, length=20)

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

elastic(mat=None, encut=None, nbands=None, potim=0.015, npar=None, length=20)

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

classmethod from_dict(d={})

Load from dictionary.

loptics(mat=None, encut=None, nbands=None, length=20)

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

magorder(min_configs=3, length=20)

Determine structures for FM, AFM, FiM magnetic ordering.

mbj_loptics(mat=None, encut=None, nbands=None, length=20)

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

optimize_geometry(mat=None, encut=None, length=None)

Use in optimizing lattice-parameter and internal psotions.

Args:

mat : Poscar object

encut : Plane-wave cut-off

length : K-points in length unit

soc_spillage(mat=None, encut=None, nbands=None, kppa=1000, leng=None)

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

step_flow()

Asiimilate number of steps as legos for a workflow.

to_dict()

Convert to dictionary.

workflow(generic_incar='')

Use for functional based high-throughput calculations.

This will converge k-points, cut-offs, and then carry several property calculations. Args:

mat : Poscar object

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)

Bases: object

Construct a VASP calculation job.

classmethod from_dict(info={})

Load the class from a dictionary.

run()

Use subprocess to tun a job.

runjob()

Provide main function for running a generic VASP calculation.

to_dict()

Convert the class into a dictionary.

write_jobsub_py(filename='jobsub.py')

Write a generic python file for running jobs.

jarvis.tasks.vasp.vasp.write_jobfact(pyname='job.py', job_json='', input_arg='v.soc_spillage()\n')

Write template job.py with JobFactory.to_dict() job.json.

jarvis.tasks.vasp.vasp.write_jobfact_optb88vdw(pyname='job.py', job_json='')

Write template job.py with JobFactory.to_dict() job.json.

jarvis.tasks.vasp.vasp.write_vaspjob(pyname='job.py', job_json='')

Write template job.py with VaspJob.to_dict() job.json.

Module contents

Modules for running high-throughput VASP calculations.