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/
