[Wien] A problem in volume otimization with sin orbit interaction
Hello every wien user this is my first calculation of so with acompound ( examle:AB3N4) or BN doped with A the calculation without SO and with SO (SCF) done well but when I tried to optimize the volume with runsp_lapw -so this error was obtained thank you for help forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rsp Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.000u 0.002s 0:00.00 0.0% 0+0k 0+24io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart dstart.def failed forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspup Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.001u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart updstart.def failed forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspdn Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart dndstart.def failed forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rsp Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart dstart.def failed forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspup Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart
[Wien] A problem in volume otimization with sin orbit interaction
I tried to do this optimization to the AN compound and every thing was done well but when I tried to do it for BN doed with A I face this error --- On Sun, 11/14/10, Mahmoud Farout mq2021 at yahoo.com wrote: From: Mahmoud Farout mq2...@yahoo.com Subject: [Wien] A problem in volume otimization with sin orbit interaction To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Sunday, November 14, 2010, 9:21 PM Hello every wien user this is my first calculation of so with acompound ( examle:AB3N4) or BN doped with A the calculation without SO and with SO (SCF) done well but when I tried to optimize the volume with runsp_lapw -so this error was obtained thank you for help forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rsp Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.000u 0.002s 0:00.00 0.0% 0+0k 0+24io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart dstart.def failed forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspup Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.001u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart updstart.def failed forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rspdn Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart dndstart.def failed forrtl: severe (24): end-of-file during read, unit 81, file /root/WIEN2k/Alloys/x=0.25/GGA/Optimization_SO/Optimization_SO.rsp Image PCRoutineLineSource dstart 080CF94D Unknown Unknown Unknown dstart 080CE745 Unknown Unknown Unknown dstart 0809893F Unknown Unknown Unknown dstart 080720B7 Unknown Unknown Unknown dstart 08071A3B Unknown Unknown Unknown dstart 0807E457 Unknown Unknown Unknown dstart 08055057 Unknown Unknown Unknown dstart 08053D4E Unknown Unknown Unknown dstart 0804A181 Unknown Unknown Unknown libc.so.6 002F66D5 Unknown Unknown Unknown dstart 0804A091 Unknown Unknown Unknown 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /root/WIEN2010/WIEN10/dstart
[Wien] Fw: Optimization problem
thank you all I solved the problem with gnuplot package --- On Wed, 10/27/10, Mahmoud Farout mq2021 at yahoo.com wrote: From: Mahmoud Farout mq2...@yahoo.com Subject: [Wien] Fw: Optimization problem To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Wednesday, October 27, 2010, 8:07 PM - Forwarded Message From: Mahmoud Farout mq2...@yahoo.com To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wed, October 27, 2010 3:23:36 PM Subject: Re: [Wien] Optimization problem using WIEN2K 10 and Fortran11 with fedora 10 linux when the optimization is finished I tried to plot then no lot appear I tried to download *.ps file this message appears Error - File not found or temporary file does not exist any more -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -Inline Attachment Follows- ___ 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/20101027/6cde38f6/attachment.htm
[Wien] spin orbit calculation (problem with Wien2k_10)
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]quot; im Auftrag von quot;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.sohttp://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 CottenierStefaan.Cottenier at UGent.be? wrote: From: Stefaan CottenierStefaan.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
[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.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 PCRoutineLineSource 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 pblaha at 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 11 1 magnetization direction NXnumber 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 CottenierStefaan.Cottenier at UGent.be wrote: From: Stefaan CottenierStefaan.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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101024/9e28a496/attachment.htm
[Wien] WIEN(Spin orbit calculation)
I am working with FeN compound , and want to do spin orbit calculation . so I tried a usual calculation without so then save files after that I started the initso the run SCF cycle with so , but I face a problem with an error after lapw1 has finished this is the error forrtl :severe(64) : input conversion error , unit 5, file ./root/./test_so.inso image?? routine??? line source lapwso 080d6b80??? unknown unknown ?? .? . .??? . ?? .? . .??? . ?? .? . .??? . lapw.so.6 001167E4?? unknown? unknown I don't know what is the problem this is my first time in so calculation if you please an answer for my problem thank you -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101022/353c83f4/attachment.htm
