[Pw_forum] how to create SIC PP for Zn
sclauzer at sissa.it
Mon Feb 28 18:47:46 CET 2011
Il giorno 28/feb/2011, alle ore 17.39, sonu kumar ha scritto:
> 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?
Doing AE atomic calculations with SIC.
> Looking for any hint or explanation...
> With kind regards,
> Sonu Kumar
> Phd Student
> Physics Department
> Indian Institute of Technology
> Delhi-110016, India
> Pw_forum mailing list
> Pw_forum at pwscf.org
§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users