[Pw_forum] All electron calculation

[Gabriele Sclauzero]

If you want to do all-electron atomic calculations (in spherical symmetry), then you should use ld1.x, not pw.x

HTH

GS

Il giorno 07/set/2011, alle ore 18.45, Tram Bui ha scritto:

> Dear Everyone,
>      I'm trying to run a quick all electron calculation for Cs. where I have the input file(cs.in) as below: 
> &input
>      title='Cs',
>      zed=55.0,
>      iswitch=1,
>      dft='PBE',
>      config='[Xe] 6s1 5d0 6p0 '
>  /
> then I run bin/pw.x < cs.in > cs.out. I got an error message saying 
> "from  read_namelists  : error #         1
> reading namelist control"
> what might have been wrong in my code? is pw.x is the right command for all electron calculation? 
> 
> 
> Thank you very much, 
> Tram Bui
> 
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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