jarvis.io.boltztrap.inputs¶

Class for writing inputs for BoltzTrap calculations.

Attributes¶

`Ry_to_ev`
`Angs_to_Bohr`

Classes¶

WriteInputs

Write input files for BoltzTrap.

Module Contents¶

jarvis.io.boltztrap.inputs.Ry_to_ev = 13.6056980659¶

jarvis.io.boltztrap.inputs.Angs_to_Bohr = 1.88973¶

class jarvis.io.boltztrap.inputs.WriteInputs(vasprun_path='', dos_type='HISTO', tmax=1300, tgrid=50, doping=[], run_type='BOLTZ', symprec=0.01, energy_grid=0.005, lpfac=10, energy_span_around_fermi=1.5, energy=None, struct=None, intrans=None)[source]¶

Bases: object

Write input files for BoltzTrap.

energy = None¶

struct = None¶

intrans = None¶

vasprun_path = ''¶

vrun¶

energy_grid = 0.005¶

lpfac = 10¶

run_type = 'BOLTZ'¶

energy_span_around_fermi = 1.5¶

tmax = 1300¶

tgrid = 50¶

dos_type = 'HISTO'¶

doping = []¶

write_intrans(filename='boltztrap.intrans')[source]¶: Write BoltzTrap input intrans file.

write_struct(filename='boltztrap.struct')[source]¶: Write BoltzTrap based struct file.

write_energy(filename='boltztrap.energyso', trim=0.1)[source]¶: Write energy information from DFT.