lobster.tcl

::pwtk::lobster::getinfo

::pwtk::lobster::getinfo

SYNOPSIS

proc ::pwtk::lobster::getinfo {file} {

PURPOSE

Get info about the LOBSTER *CAR*.lobster file. The info is returned as dictionary.

ARGUMENT

file -- the *CAR.lobster file; can be abbreviated, e.g., DOS stands for DOSCAR.lobster, DOS.LCFO stands for DOSCAR.LCFO.lobster, etc.

RETURN VALUE

For CO*CAR*.lobster files, the dictionary contains the following keys:

nat -- number of atoms (set to 0)
nproj -- number of interactions (including the Avarage)
nspin -- 1 = unpolarized; 2 = spin-polarized
npoints -- number of energy points
Emin -- non-shifted minimum energy of the energy range
Emax -- non-shifted maximum energy of the energy range
Ef -- non-shifted Fermi energy

For DOSCAR*.lobster files, the dictionary contains the following keys:

nat -- number of atoms
nproj -- number of PDOSes
pdos -- 1 if PDOS
nspin -- 1 = unpolarized; 2 = spin-polarized
volume -- cell volume
A -- lattice parameter
B -- lattice parameter
C -- lattice parameter
npoints -- number of energy points
Emin -- non-shifted minimum energy of the energy range
Emax -- non-shifted maximum energy of the energy range
Ef -- non-shifted fermi energy
nproj1 -- number of projections for PDOS of atom/fragment 1
proj1 -- list of projections for atom/fragment 1
nproj2
proj2
... (nprojX and projX repeated for each atom/fragment)

SOURCE

    if { [regexp {^DOS} [file tail $file]] } {
        return [::pwtk::lobster::DOSCAR_info_ $file]
    } else {
        return [::pwtk::lobster::COXXCAR_info_ $file]
    }
}

TABLE OF CONTENTS

::pwtk::lobster::getinfo