[Pw_forum] A CRASH problem for ld1.x code

[lan haiping]

Dear Paolo,

Thank you !

I just modified  input supplied with QE, since i am a newbie to
pseudopotential construction..
Does it mean that  norm-conserving pseudolization of p states causes this
crash problem ?
Actually , there are 2 waves  per channel  in the input settings, which is
not consistent with
crash information ...

Regards,
Hai-Ping




On 4/5/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Apr 4, 2007, at 20:37 , lan haiping wrote:
>
> >      US requires at least two energies per channel
>
> > I really do not understand the physics revealed by this information,
> >  would you please tell me more ? the  modified input file is
> > following:
>
> >        pseudotype=3,
>
> ultrasoft
>
> >        lloc=0,
>
> this is the local channel
>
> > 7
>
> seven atomic waves are pseudized...
>
> > 5D  3  2  4.00  0.00  2.20  2.40  1.50
> > 5D  3  2  0.00 -0.20  2.20  2.40  1.50
> > 5D  3  2  4.00  0.00  2.20  2.40  2.50
> > 5D  3  2  0.00  -0.20 2.20  2.40  2.50
>
> 4 d waves, 2 for j=l+s, 2 for j=l-s, with ultrasoft pseudization
>
> > 6P  2  1  0.00 -0.00  3.30  3.60  0.50
> > 6P  2  1  0.00 -0.00  3.40  3.60  1.50
>
> 2 p waves, 1 for j=l+s, 1 for j=l-s, with ultrasoft pseudization.
>
> It is a good policy to supply at least two waves per l channel
> for ultrasoft pseudization, so the code complains. You can
> locate the check in the code and disable it if you want: the
> pseudization will go on. I don't see any point in using ultrasoft
> pseudization for p states in Pt, though. The example was using
> norm-conserving pseudization for the p states.
>
> > 6S  1  0  2.00  0.00  2.80  2.80  0.50
>
> the s channel is the local channel (must be the last in the list)
>
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
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