[Pw_forum] PAW in 4.0 CVS

Lorenzo Paulatto paulatto at sissa.it
Sun Feb 24 11:59:15 CET 2008

On Sab, 23 Febbraio 2008 8:50 pm, Chao Cao wrote:
> Hi all,
>   It's really nice to see PAW implemented in 4.0 CVS. Thanks for your
> hard work! However, there are not many PAW pseudopotentials to test the
> feature in the package. Is there any upf tools to convert abinit PAW
> pseudopotentials, or any documents on the procedure to generate them
> using ld1.x? Any suggestions are welcome~!

Dear Chao,
its nice to see your interested in the PAW datasets; I'm working to
generate some of them on time for the release of QE 4.0, but it takes time
 to test their quality.

In the last few days I've been importing ld1.x documentation to the QE
wiki (http://quantum-espresso.org/wiki/index.php/ld1.x), up to now it
contains only a subset of what you can find in the atomic_doc/ directory,
but I plan to add some sort of mini how-to during the next week.

If you are rushing to generate some PAW dataset I can send you a few
examples right now, just drop me an email. If after generation and testing
 you will be willing to contribute them back to the QE pseudopotentials
library you will be warmly welcome!

Goodbye, LP

Lorenzo Paulatto
+39 040 3787 511

  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/

More information about the users mailing list