[Pw_forum] Pseudopotential for Terbium in upf file

[Chengyang Li]

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
> >> >
> >> >_______________________________________________
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> 
> 
> 
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