Dear VASP-user,
**** LOCAL, l,m-decomposed DOS*****
for vasp.4.6, the local, lm decomposed DOS most conveniently can be obtained by setting
LORBIT = 1, 11 in INCAR
please mind that
-- LORBIT >= 10 applies for the PAW method only
-- you have to set RWIGS explicitely unless you use PAW potentials
the local, decomposed DOS will then be written in the SECOND block
of data in DOSCAR (the first block contains the E, total DOS and integrated total DOS),
the output of the second block will be ordered
E, lm-DOS for each l going from -m,...,0,...,+m , for each ion.
l-ordering: s, p_y, p_z, p_x, d_xy, d_yz, d_z2-r2, d_xz, d_x2-y2.
-- if ISPIN = 2, the spin-down component of the respective partial DOS
will follow the spin-up component immediately.
**** WORK FUNCTION ****
to calculate the workfunction,
LVTOT = .TRUE.
has to be set in INCAR.
A file LOCPOT will be generated, which contains the planar-averaged potential
of the slab (along the surface normal)
the work function Phi will then be evaluated from
Phi = V(vacuum) - E_fermi
with V(vacuum) ... potential in the center of the vacuum of the slab
E_fermi ... Ferni level (given in OUTCAR).
please be aware that the vacuum should be large enough to guarantee that the
potential has reached its _constant_ vacuum level.
for further reading please have a look at the tutorial file
handsonIII.pdf
which you can download from the VASP-workshop site
http://cms.mpi.univie.ac.at/vasp-workshop
