[Pw_forum] how to create SIC PP for Zn
sclauzer at sissa.it
Mon Feb 28 11:09:14 CET 2011
Il giorno 28/feb/2011, alle ore 10.33, patriot pershing ha scritto:
> dear all
> 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
> the ld1.x program don't work
I don't think that ld1 has this capability yet. From the Doc:
Description: 0 ... no Self-interaction correction
1 ... apply Self-interaction correction
Status: only for all-electron calculation
Please notice the last line.
> so if any one has a suggestion please inform me
Yes, please sign your emails and put your affiliation. Thanks.
> best regards
> Pw_forum mailing list
> Pw_forum at pwscf.org
§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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