[Pw_forum] BLYP and nspin=2

Paolo Giannozzi 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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