[Pw_forum] All electron calculation

[Jan Felix Binder]

you have to use the ld1.x code.

On 09/08/2011 03:49 AM, GAO Zhe wrote:
> QE is pseudo-potential method DFT software instead of all-electron 
> method, unless you make all-electron pseudo-potential by using ld1.x ( 
> I do not guarantee it could be successful ).
> If you really wanna use all-electron method, you'd better to use the 
> DFT software implemented FLAPW, such like Wien2k.
>
> --
> GAO Zhe
> CMC Lab, MSE, SNU, Seoul, S.Korea
>
> At 2011-09-08 00:45:45,"Tram Bui" <trambui at u.boisestate.edu> wrote:
>
>     Dear Everyone,
>     *I'm trying to run a quick all electron calculation for Cs. where
>     I have the input file(cs.in <http://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 <http://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 <mailto:trambui at u.boisestate.edu>
>
>
>
>
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