[CPMD-list] PP for hydrogen

[Ari.P.Seitsonen at iki.fi]

Dear Arvind,

> Well,..  I was trying to generate TM type pseudo potentials for some
> elements using FHI98PP package. In many case I could generate the
> PPs without any problems. However, I also tried to generate TM type
> PP for hydrogen, but the calculation stops and core was dumping.
> The error while I tried to generate the PP is:
> 
> $psgen -o H 01-H_tm.ini
> Segmentation fault (core dumped)
> Foreach: No match
>  
> The input file I used is (01-H_tm.ini):
>  
>    1.00     0    1    8     0.00    : z  nc  nv iexc rnlc
>         1    0        1.00             : n  l   f
> 2    t                                    : lmax  s_pp_def
> 0    0.00       0.00      t           : lt  rct  et  s_pp_type
>  
> I also tried to generate Hamman PP using the input given in the
> code, but again the same error comes and core was dumping.
>  
> Now my question is, the error while generating PP for hydrogen (also
> He) is because hydrogen doesn’t have any core electrons (as well for
> He)? If that is the case, is it possible to generate the
> pseudopotentials for hydrogen?? If possible, then how to generate TM
> type pseudopotential for hydrogen?
>  
> Could any one of you give their comments and suggestions on this?

I had no problem in generating the pseudo with the input given, I had
used g77 to compile the program on a linux machine.

    Greetings,

       apsi

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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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