[Pw_forum] failure with NCPP

[lan haiping]

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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