[Pw_forum] Pseudopotential for Terbium in upf file
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" > To: "pw forum" > 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 : > > > 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" > >> To: "PWSCF Forum" > >> 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" > >> 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
[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 : > 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" >> To: "PWSCF Forum" >> 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" 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] Pseudopotential for Terbium in upf file
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" > To: "PWSCF Forum" > 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" 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/7738128b/attachment.htm
[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" 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/2436fc85/attachment.htm
[Pw_forum] Pseudopotential for Terbium in upf file
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
