[Pw_forum] failure with NCPP

[Eric J. Walter]

Hai-Ping,

Yes, it looks to me that fhi2upf works fine.  The ncpp2upf works for 
most psps but seems to be broken for the case of having
an augmentation function (like you do).

The 4th occupation # should be zero.  It is just a potential for lmax+1 
which is the local potential and requires no wavefunction to be present.

Hope this helps,

Eric



lan haiping wrote:
> Dear Eric,
> I tried  fhi2upf, it works fine after i stripped off the param file at 
> the end.
> I still a  problem . In opium, the configuration for PP generation 
> only pseudos 3  shells , i.e. , 4s/4p/3d, while fhi2upf inquire me to 
> set 4 shells .   What  should i deal with this situation ?
>
>
> Best wishes,
> Hai-Ping
> On Mon, Jul 20, 2009 at 10:44 PM, Eric J. Walter <ejwalt at wm.edu 
> <mailto:ejwalt at wm.edu>> wrote:
>
>
>     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>
>     <mailto: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>
>     <mailto:lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>>,
>     hplan at pku.edu.cn <mailto:hplan at pku.edu.cn>
>     > <mailto:hplan at pku.edu.cn <mailto:hplan at pku.edu.cn>>
>     >
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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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