With "pseudotype=1" you can use just one projector for each "L", and you used 2 "P"s and 2 "S"s.
Leonardo Jorge Nanomol group Universidade de S?o Paulo, Brazil On Tue, Aug 24, 2010 at 10:14, mohaddeseh abbasnejad <m.abbasnejad at gmail.com> wrote: > > Dear users, > > I have faced this error while trying to generate a pseudopotential for Ti. > > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > ???? from ld1_readin : error #???????? 1 > ???? Two wavefunctions for the same l > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Can any one tell me what's wrong? > > Thanks in advance. > > This is my input file: > > ?&input > ??????? title='Ti', > ??????? zed=22.0, > ??????? rel=1, > ??????? iswitch=3, > ??????? rlderiv=2.50, > ??????? eminld=-4.0, > ??????? emaxld=4.0, > ??????? deld=0.02, > ??????? nld=5, > ??????? config='[Ne] 3s2 3p6 3d2 4s2 4p0', > ??????? dft='PBE' > ?/ > ?&inputp > ??????? pseudotype=1 > ??????? lloc=0, > ??????? file_pseudopw='Ti.ncpp', > ?????? ! nlcc=.true., > ?????? ! rcore=0.8, > ?/ > 5 > 3D? 5? 2? 2.00? 0.00? 1.0 1.0 > 3P? 4? 1? 6.00? 0.00? 2.7 2.7 > 4P? 3? 1? 0.00? 0.00? 2.7 2.7 > 3S? 2? 0? 2.00 -0.00? 2.2 2.2 > 4S? 1? 0? 2.00 -0.00? 2.2 2.2 > > > > -- > --------------------------------------------------------- > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634? & Fax No.: +98 21 8800 4781 > Cellphone: +989177317514 > E-Mail:? ?? m.abbasnejad at gmail.com > Website:? http://physics.ut.ac.ir > > --------------------------------------------------------- > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
