How to do Accurate spin polarized DOS calculation?

Message

bikash · #1 Post by **bikash** » Tue Jul 19, 2011 7:59 pm

I have done the following:

1. I have relaxed the system with ICHARG=2

2. With the CHGCAR, WAVECAR created with ICHARG=2, the system is relaxed with ICHARG=1 and ISPIN=2.

3. After that The CHGCAR created with ISPIN=2 is used for DOS calculation with ICHARG=11 and with higeher K-points. IT does not run. It gives:

LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro
Spin polarized Harris functional dynamics is a good joke ...
Done at:
Tue Jul 19 19:32:08 EDT 2011

Can you please let me know how to do accurate spin polarized DOS calculation?

Thank you.

vasp_fan · #2 Post by **vasp_fan** » Wed Jul 27, 2011 11:28 am

Try NSW=0 for the DOS calculation