[Pw_forum] failure with NCPP
lan haiping
lanhaiping at gmail.com
Mon Jul 20 14:28:57 CEST 2009
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
> _______________________________________________
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>
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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