| Re: Error points in Band Structure of SrVO3 ( No.1 )|
- Date: 2016/09/06 09:06
- Name: T. Ozaki
Instead of using the PAO and VPS files of the database 2011, I recommend to use
those of the database 2013, since they are optimized so that the erratic behavior due to
the overcompleteness can be avoided.
Also, by switching the projector expansion off as
scf.ProExpn.VNA off # default=on
the erratic behavior can be reduced.
In addition, I strongly recommend you to use OpenMX Ver. 3.7 or 3.8 because of the
computational speed and a small memory requirement.