RWIGS: don't get 'volume' line in OUTCAR !?!?

[lahaye]

Hello,

The guidebook says that spd-projection of dos and wavefunctions, I need to set the RWIGS
variable in INCAR to an appropriate value. I have a Carbon Nano Tube with only C atoms,
for which I should be able to determine the value for RWIGS easily, by increasing it until the
'volume' line in OUTCAR is close to 100 procent. However, I do not have that line. What
else is needed to get this volume line in INCAR, so that I can optimize the RWIGS value?

Here is my INCAR file:

Code: Select all

   SYSTEM = SWCNT in a box
   NWRITE =      2    write-flag

   PREC   = High
   LREAL  = Auto
   EDIFF  = 1E-05   energy stopping-criterion for ELM
   LREAL  = Auto    real-space projection (.FALSE., .TRUE., On, Auto)
   IALGO  = 48      algorithm (8=CG for small, 48=RMM for big systems)

   ISMEAR = -5    (-1-Fermi, +n-Methfessel/Paxton, -5 tetrahedron with Blöchl corrections)
   NEDOS  = 1001
   SIGMA  = 0.0   broadening in eV
   RWIGS  = 0.86 

    LPLANE = .TRUE.
   NPAR   = 4
   LSCALU = .FALSE.

Thanks,
Rob.

[job]

Like the manual says, for LDOS to be calculated NPAR must be 1. Also, the rule of thumb that RWIGS should be set so that volume is close to 100% is probably a very bad choice for a CNT where you have lots of empty space in your unit cell. Instead, use the Wigner-Seitz radius (which you can find in POTCAR) or the covalent radius, or something else which at least has some resemblance to physical intuition.