[CPMD-list] please Re to the top 10 :-)

[Ari.P.Seitsonen at iki.fi]

Dear Cao,

> Hello,every CPMDer!
> 
> send a mail to support our mail-list (ps re my mail to the top 10)  :-)
> 
> Two questions:
> 1.
> I use the fhi98pp to generate the pp, use "./psgen -o atomname
> atomname:h.ini", other atom can be generated but hydrogen, the info
> is
>            segmentation fault
>            rm: No match
>            foreach: No match
> I find someone ask the same question in mail-list last year, but the
> answer was not clear.
> 
> 2.
> the programme generates a set of files, which should I use in CPMD?
> only *.cpi, or all of? how to denote in &ATOMS ...&END£¬use *PPNAME
> KLEINMAN-BYLANDER, or add some other keywords?
> 
> Thx for any help!
> 
> ______________________________________

> Hello!
> 
> I use FHIPP to generate the pp, other atoms can be generated but H,
> someone said there are some bugs in FHIPP package, I want to know
> how to generate the pp of H?
> 
> another question, what keyword should I use in &atom ... &end, I can
> use the output file "*.cpi" in CPMD? could comeone give me a
> example?
> 
> Thanks for any help.
> 
> Sincerely Cao Dayong 
> ______________________________________

Could you please send me the input file which you used for the FHIPP
package?

  Second, you should use the *.pp file generated by 'psgen' (I presume
that you have the enhanced version of 'psgen', please see e.g.
http://www.cpmd.org/pipermail/cpmd-list/2002-February/000025.html)

    Greetings from Zurich,

       apsi

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