[Pw_forum] BLYP and nspin=2
giannozz at nest.sns.it
Tue Aug 24 22:05:22 CEST 2004
> Using pw.x.
> I would like to perform spin-polarized calculations using uspp's of the
> BLYP flavor, I used both vdb formatted and UPF input. The problem is
> an error as such:
> from lsda_functional : error # 3
> not implemented
> [...] What am I missing?
you are missing the implementation of spin-polarized BLYP in PWscf,
because I am afraid that there is none. PWscf, CP, FPMD still use different
routines to calculate the exchange-correlation potential, covering slightly
different cases, depending on who did what and why. If I remember correctly,
CP does implement spin-polarized BLYP. Of course, it is feasible - but
definitely not straightforward - to port it to PWscf, or even better, to write
a unified exchange-correlation module (this requires some work, though).
How important is for you to have spin-polarized BLYP?
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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