RWIGS: don't get 'volume' line in OUTCAR !?!?
Posted: Tue Jun 06, 2006 2:04 am
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:
Thanks,
Rob.
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.