[Pw_forum] failure with NCPP

[Luke Shulenburger]

Hello,

I took a quick look at these pseudopotentials.  The first thing I
found is that the problem seems to be related to  the augmentation
functions.  I removed the second and third line after KBdesign in the
Zn input and the potential loads into pwscf without issue.  I haven't
used augmentation functions much, so I'm not sure quite what the
problem is.  I know Eric Walter looks at this list from time to time,
perhaps he could comment on the reason for this.  The other thing is
that the the output from opium for the Zn pseudopotential looks
somewhat strange.  As an example, the plots of the ionic potential are
not very smooth at all and there are large kinks near the origin which
will likely result an a very high plane wave cutoff being necessary to
get converged results.  Has this potential been tested?

Sincerely,
Luke Shulenburger
(lshulenburger at ciw.edu)
Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Rd. NW
Washington, DC 20015


On Mon, Jul 20, 2009 at 8:28 AM, lan haiping<lanhaiping at gmail.com> 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>
> 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
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com, hplan at pku.edu.cn
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>