[Pw_forum] A CRASH problem for ld1.x code
lan haiping
lanhaiping at gmail.com
Thu Apr 5 14:42:19 CEST 2007
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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