[Pw_forum] A CRASH problem for ld1.x code

[lan haiping]

Thank you, Paolo..

There are some strange things for me to understand. I can generate  Pt
pseudopotential successfully by modifying p's states rcut to the condition
below.
*6P  2  1  0.00 -0.00  3.30  3.30  0.50
6P  2  1  0.00 -0.00  3.40  3.40  1.50*

Why does code take such situation as 2 waves per channel ?
Would you please explain more about this point ?
By the way ,  i just found that   Pt pseudotential generated by fully
relativistic dirac equation
at PWSCF pp's library has p state for pseudolizing,



Regards

Hai-Ping

On 4/5/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Apr 5, 2007, at 11:43 , lan haiping wrote:
>
> > Does it mean that  norm-conserving pseudolization of p states
> > causes this crash problem ?
>
> no, it is the ULTRASOFT pseudization that you required.
> With norm-conserving pseudization it works.
>
> > Actually , there are 2 waves  per channel  in the input settings,
> > which is not consistent with crash information ...
>
> it is: the two waves are for different values of J=L+S
>
> 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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