Drawing the spin polarized bands

Message

hacret · #1 Post by **hacret** » Wed May 24, 2006 1:17 am

I want to draw two spin polarized bands
namely, down spin band and up spin band.

I setted ISPIN=2
of course i setted ICHARGE=11, ISTART=1
but I can't draw ...

help me

NWRITE = 3
IBRION = 2
LORBIT = 10
IALGO = 38
NSW = 0

ICHARG = 11

ISMEAR = -2
SIGMA = 0.0001
LREAL = .TRUE.
ISPIN = 2
VOSKOWN = 1

The following is the error message.

vasp.4.6.28 25Jul05 complex
POSCAR found : 2 types and 56 ions
LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro
found WAVECAR, reading the header
nup: number of bands has changed, file: 109 present: 137
Spin polarized Harris functional dynamics is a good joke ...
<span class='smallblacktext'>[ Edited ]</span>

Veronika · #2 Post by **Veronika** » Wed May 24, 2006 7:24 am

You have to set NBANDS explicitly in both runs (ICHARG = whatever and ICHARG = 11), otherwise you may end up with that message.

#3 Post by **admin** » Wed May 24, 2006 1:20 pm

for visualisation, I recommend to use the p4vasp tool developed by Dr. Orest Dubay. please check
http://cms.mpi.univie.ac.at/odubay/p4vasp_site/news.php
and/or contact Dr. Dubay
Orest.Dubay@univie.ac.at
for further information