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