Thank you ,I will revise the input file and try it again. Chengyang Li Department of Physics Western Michigan University
----- Original Message ----- > From: "Emine Kucukbenli" <kucukben at sissa.it> > To: "pw forum" <pw_forum at pwscf.org> > Sent: Thursday, September 8, 2011 3:06:14 PM > Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > Chengyang Li, > Xe already has 5s orbital occupied. > emine kucukbenli, phd student, sissa , italy > > > Quoting Chengyang Li <li.chengyang at wmich.edu>: > > > I have written an input file and wanted to execute with ld1.x, but I > > always meet an error ,it said " wavefunction 5S found too many > > times". &input title='Tb' zed=65. rel=1, config='[Xe] 4f9 5S2.0 > > 5p6.0 6s2.0' iswitch=3, dft='PBE' / &inputp lloc=0, pseudotype=3, > > file_pseudopw='Tb.pbe-rrkjus.UPF', author='CHENG' / 4 4F 4 3 9.00 > > 0.00 2.40 2.40 1 5S 1 0 2.00 0.00 2.20 2.20 1 5P 2 1 6.00 0.00 2.00 > > 2.00 1 6S 1 0 2.00 0.00 2.20 2.20 1 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from el_config : error # 13 wavefunction 5S found too many times > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Does anyone know where is my fault? Thank you. Chengyang Li > > Department of Physics Western Michigan Uniersity ----- Original > > Message > > ----- > >> From: "GAO Zhe" <flux_ray12 at 163.com> > >> To: "PWSCF Forum" <pw_forum at pwscf.org> > >> Sent: Wednesday, September 7, 2011 9:00:04 PM > >> Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > >> You can try to generate Tb's UPF PP by ld1.x, or transfer from > >> CASTEP's PP file to UPF by usp2upf, which can be downloaded from > >> http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities. > >> -- > >> GAO Zhe > >> CMC Lab, MSE, SNU, Seoul, S.Korea > >> At 2011-09-08 05:14:53,"Chengyang Li" <li.chengyang at wmich.edu> > >> wrote: > >> >Dear Users > >> > > >> > > >> >I'm trying to find the pseudopotential for Terbium but it seems > >> >like > >> >there is no upf file about Terbium. Does any one can share the > >> >codes > >> >or give me some advice? Thank you. > >> > > >> > > >> > > >> > > >> >Chengyang Li > >> > > >> >Department of Physics > >> >Western Michigan Univerisity > >> > > >> >_______________________________________________ > >> >Pw_forum mailing list > >> >Pw_forum at pwscf.org > >> >http://www.democritos.it/mailman/listinfo/pw_forum > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
