How to do Accurate spin polarized DOS calculation?
Posted: 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.
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.