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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110907/dd14cfe3/attachment-0001.htm
