[Pw_forum] failure with NCPP

[Eric J. Walter]

Ian,

Does fhi2upf work if you start with the fhi output and strip off the 
param file at the end?

I can try this myself later.

Eric






lan haiping wrote:
> Dear Paolo,
> Thanks .
> I then check input settings for opium ,  and find the wavefunctions 
> are already arranged by increasing 'l'.
>  The setting for Zn  pseudopotential  is following:
> "
> [Atom]
> Zn
> 8                   # norb: number of orbitals
> 100  2.00  -        # nlm occ eigen(- means auto-generate)
> 200  2.00  -
> 210  6.00  -
> 300  2.00  -
> 310  6.00  -
> 400  1.50  -
> 410  0.00  -
> 320  10.00  -
>
> [Pseudo]
> 3  1.87 1.85 1.97
> opt
>
> [Optinfo]
> 7.07 10
> 7.07 10
> 7.07 10
> [XC]
> gga               # lda[PZ] or gga[PBE]
>
> [KBdesign]
> 0                 # local orb
> 1                # number of aug. operators
> au 0.1 1.60 -3.05  # unit(gp or au)  left  right  height(Ry)
> [Loginfo]
> 0
> 2.0 -4.0 4.0
> "
> and for O is
> "
> [Atom]
> O 
> 3
> 100   2.00   -
> 200   2.00   -
> 210   4.00   -
> [Pseudo]
> 2  1.34 1.53
> opt
> [Optinfo]
> 7.07  10
> 7.07  10
> conmax
> [XC]
> gga
> "
>
> I donot know why these PP cannot be read by pw.x . 
> By the way, is there any simple method to use  opium's settings  in   
> ld1.x   ?
>
>
> Regards,
>
> Hai-Ping
>
>
> On Mon, Jul 20, 2009 at 4:49 PM, Paolo Giannozzi 
> <giannozz at democritos.it <mailto:giannozz at democritos.it>> wrote:
>
>     lan haiping wrote:
>
>     > I wonder  whether QE still support NCPP format
>
>     it does, otherwise it would have issued a different message
>
>     > or other special consideration needs to take into for opium's pp ?
>
>     atomic wavefunctions should be in order of increasing l.
>     Not sure why this is needed and whethere it is really needed.
>
>     P.
>     --
>     Paolo Giannozzi, Democritos and University of Udine, Italy
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>
>
>
>
> -- 
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn 
> <mailto:hplan at pku.edu.cn>
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