[Pw_forum] Pseudopotential for Terbium in upf file

[Emine Kucukbenli]

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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