[Pw_forum] how to create SIC PP for Zn

sonu kumar 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,

Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110228/c20e5966/attachment.html>

More information about the users mailing list