jarvis.io.boltztrap.inputs

Class for writing inputs for BoltzTrap calculations.

Module Contents

Classes

WriteInputs

Write input files for BoltzTrap.

Attributes

Ry_to_ev

Angs_to_Bohr

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.

write_intrans(self, filename='boltztrap.intrans')[source]

Write BoltzTrap input intrans file.

write_struct(self, filename='boltztrap.struct')[source]

Write BoltzTrap based struct file.

write_energy(self, filename='boltztrap.energyso', trim=0.1)[source]

Write energy information from DFT.