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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/cb0ef0d9/attachment-0001.htm