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> > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
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