Thank you Dr Stefan in my calculation I tried NX=0 and delete NX1 then every thing is well thank you
--- On Sun, 10/24/10, Gerhard Fecher <fecher at uni-mainz.de> wrote: From: Gerhard Fecher <fec...@uni-mainz.de> Subject: Re: [Wien] spin orbit calculation (problem with Wien2k_10) To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> Date: Sunday, October 24, 2010, 11:26 PM why don't you give? numbers but NX or NX1 in youre .inso file ? Ciao Gerhard ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Mahmoud Farout [mq2021 at yahoo.com] Gesendet: Sonntag, 24. Oktober 2010 19:07 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] spin orbit calculation (problem with Wien2k_10) every thing going well All Thanks to Dr Stefan and to any body like to help others ________________________________ From: Mahmoud Farout <mq2...@yahoo.com> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Sun, October 24, 2010 5:49:37 PM Subject: Re: [Wien] spin orbit calculation (problem with Wien2k_10) I tried the Wien2k 10 the same error I face >???stop error lapwso? ? ? ? ? ???0804AE01? Unknown? ? ? ? ? ? ???Unknown? Unknown libc.so<http://libc.so>.6? ? ? ? ? 00B496D5? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???0804AEF1? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???08067847? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???08062281? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???080A023F? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???080A1DAD? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???0808CD8B? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???0808D407? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???080B7CEF? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???080F6DD5? Unknown? ? ? ? ? ? ???Unknown? Unknown lapwso? ? ? ? ? ???080F7FDD? Unknown? ? ? ? ? ? ???Unknown? Unknown Image? ? ? ? ? ? ? PC? ? ? ? Routine ? ? ???Line? ? ? ? Source forrtl: severe (64): input conversion error, unit 5, file /root/WIEN2k/wien10_test/test2/test2.inso LAPW1 END LAPW1 END LAPW0 END the file is in attachments I just work with FCC structure so I make the direction of magnetization in the plane? 1? 1???1 my structure is FeN? ???FCC???it is a test of spin orbit calculation I fail till now , this is my first test --- On Sat, 10/23/10, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: From: Peter Blaha <pbl...@theochem.tuwien.ac.at> Subject: Re: [Wien] spin orbit calculation To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> Date: Saturday, October 23, 2010, 8:38 AM What about reading the UG ? The new version WIEN2k_10? has a initso, which does it for you automatically. Am 23.10.2010 08:36, schrieb Mahmoud Farout: > in the file *.inso > 1? ? 1? ???1? magnetization direction > NX? ? number of atoms ...... > NX1? ......... > > NX , NX1 must be edited? > If yes , help me, what are their format? > Numbers or what? > I am trying -so calculation first time using FeN ,FCC crystal > > On Fri Oct 22nd, 2010 10:00 PM IST Mahmoud Farout wrote: > >> thank you >> but I don't understand you >> what did you mean by typo?? >> >> --- On Fri, 10/22/10, Stefaan Cottenier<Stefaan.Cottenier at UGent.be>? >> wrote: >> >> From: Stefaan Cottenier<Stefaan.Cottenier at UGent.be> >> Subject: Re: [Wien] WIEN(Spin orbit calculation) >> To: wien at zeus.theochem.tuwien.ac.at >> Date: Friday, October 22, 2010, 9:05 PM >> >> >>> forrtl :severe(64) : input conversion error , unit 5, file >>> ./root/........./test_so.inso >> >> 'input conversion error' : probably a typo in case.inso ? >> >> Stefaan >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101025/9cbf7565/attachment.htm>
