[Pw_forum] how to create SIC PP for Zn
1009ukumar at gmail.com
Mon Feb 28 17:39:22 CET 2011
Dear all QE users,
> i would create a pseudo file with SIC correction for Zn i have
> > prepared an input file and i have set a value for alpha parameters
> I don't think that ld1 has this capability yet. From the Doc:
> Variable: isic
> Type: INTEGER
> Description: 0 ... no Self-interaction correction
> 1 ... apply Self-interaction correction
> Default: 0
> Status: only for all-electron calculation
> Please notice the last line.
Then, what is the use of having this flag for ae calculations?
Looking for any hint or explanation...
With kind regards,
Indian Institute of Technology
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