[Pw_forum] second energy parameter setting in RRKJ USPP

[Hande Ustunel]

Dear Wenmei,

I usually look at the output of the all-electron calculation and choose an
energy close to the ae orbital energy. Once I manage to generate the
pseudopotential I go as far away as possible from that reference without
upsetting the code.

Hope this helps...
Hande

On Tue, 12 Aug 2008, [gb2312] Ã÷ÎÄÃÀ wrote:

> 
> Dear all:
>   
>       I want to generate my own RRKJ type ultrasoft pseudopotential with atomic code in PWSCF,
> I encountered a very confusing situation: 
>    
>   when I chose -0.20Ry as the second energy used to pseudize the 5s orbit, the ld1.x always complains :
> =================================================
>     from gener_pseudo : error #         1     too many nodes 
> =================================================
>    however if I change the energy to be -0.50Ry, the corresponding complain disappeared.
>  
> How should I choose these energy parameters to generate a good pseudopotential and how should I have a 
> correct understanding of these parameters?
>  
> Thanks very much .
>  
> Wenmei 
>  
> My &inputp file is also listed as :
>  
>  64D  3  2   10   0.00  1.00   2.004D  3  2   0    -0.20 1.00   2.005S  1  0   2    0.00  2.00   2.505S  1  0   0    -0.50  2.00   2.505P  2  1   3    0.00  2.66   2.985P  2  1   0    -0.20  2.66   2.98
>  
>  
>     
>  
>  
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-- 
Hande Toffoli
Department of Physics
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Middle East Technical University
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