[Pw_forum] All electron calculation

[GAO Zhe]

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) 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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