casm.vasp.io.Vasprun

class casm.vasp.io.Vasprun(filename, DOS=False, Band=False)

An object containing values read from vasprun.xml

The Vasprun class contains:

self.total_energy: final total energy (‘e_wo_entrp’) self.forces: final forces on atoms (2d list of double) self.atom_type: list of atom types (list of str) self.atoms_per_type: list of number of atoms for each atom type (list of int) self.lattice: final lattice (2d list of double) self.rec_lat: final reciprocal lattice (2d list of double) self.basis: final basis (2d list of double) self.coordinate_mode: coordinate mode for basis (always ‘direct’) self.is_complete: did the VASP calculation run to completion? (bool) self.dos: Basic DOS output (3d list of double or bool) self.dos_efermi: Fermi level for DOS use (double) self.dos_lm: l or lm-projected DOS output (4d list of double or bool) self.eigenvalues: eigenvalues and energies for doing band structure plots (list of 2d list of double) self.all_e_0: energy (e_0_energy) for each electronic step of each ionic step self.nelm: NELM (max. number of electronic steps)

Create a Vasprun object from a vasprun.xml file with name ‘filename’

__init__(filename, DOS=False, Band=False)

Create a Vasprun object from a vasprun.xml file with name ‘filename’

Methods

__init__(filename[, DOS, Band])	Create a Vasprun object from a vasprun.xml file with name 'filename'
is_complete()	Return True if VASP calculation ran to completion
iter_read()	Create a Vasprun object from a vasprun.xml file with name 'filename'