[Wien] possibly solved bug : spaghetti SIGSEV with large supercells and SOC
Hey everyone,
I've bee having an issue with plotting the bandstructure of large supercells
with SOC, as can also be found in the Mailingslist for several cases.
The error that occurs is as follows
" number of k-points read in case.vector= (something)
forrtl: severe (174): SIGSEGV, segmentation fault occurred"
I noticed that this only occurs when systems with a large number of bands are
used, so I looked into spagh.f and found this:
-
!
!.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST
! NUMBER OF EIGENVALUES
!
200 continue
nu_min=999
write(*,*) 'number of k-points read in case.vector=',n_kpt
do 205 j=1,n_kpt
if (n_ene(j).lt.nu_min) then
nu_min=n_ene(j)
k_min=j
endif
205 continue
write(6,*) 'smallest number eigenvalues at k=',k_min,' (', &
k_name(k_min),')'
write(6,*) ' =',nu_min
-
Since the program stops at this point and the number of bands in my case (heavy
atoms) is larger than 999, I increased it to 1500 and now it works.
The bandstructure looks good aswell, so I think this number should be higher
than 999.
Best,
Lukas Muechler
[Wien] Requestion
Almost certainly you have a mistake in your atomic positions. Check them using "x nn" and look at them using xcrygen or similar. On Mon, Jan 16, 2012 at 1:49 PM, hamid salehi wrote: > Hello ; I am ?I'm working on a SrFe2O4 Cubic > and ?follows,Error > ROTDEF ? - ? no symmetry >> operatio found >> ROTDEF ? - ? for jatom index >> 12 >> ROTDEF ? - ? atomposition of >> jatom >> >> ? 0.4972000 ? ? ?0.2018000 >> ? ?0.3477000 >> ROTDEF ? - ? atomposition of >> index >> >> ? 0.507000 ? ? ? ?0.2225000 >> ? ? ?0.8912000 >> What this mean?? > > > Hamdollah Salehi > Dept of Physics > Shaid Chamran University > Ahwaz IRAN > faxs > > > --- On Mon, 1/16/12, hamid salehi wrote: > >> From: hamid salehi >> Subject: Re: [Wien] Electron doping in WIEN2k >> To: "A Mailing list for WIEN2k users" >> Date: Monday, January 16, 2012, 11:16 PM >> Hello ; I am? I'm working on a >> SrFe2O4 Cubic >> and? follows,Error >> ROTDEF???-???no symmetry >> > operatio found >> > ROTDEF???-???for jatom >> index >> > 12 >> > >> ROTDEF???-???atomposition of >> > jatom >> > >> >> >???0.4972000 >> 0.2018000 >> >? ? 0.3477000 >> > >> ROTDEF???-???atomposition of >> > index >> > >> >> >???0.507000 >> 0.2225000 >> >? ? ? 0.8912000 >> > What this mean?? >> >> ? So please how to solve this problem and thank you in >> advance >> cordially salehi >> Hamdollah Salehi >> Dept of Physics >> Shaid Chamran University >> Ahwaz IRAN >> faxs >> >> >> --- On Tue, 1/10/12, hamid salehi >> wrote: >> >> > From: hamid salehi >> > Subject: Re: [Wien] Electron doping in WIEN2k >> > To: "A Mailing list for WIEN2k users" >> > Date: Tuesday, January 10, 2012, 11:11 PM >> > Dear sir >> > SrFe2O4 Cubic >> > >> > ROTDEF???-???no symmetry >> > operatio found >> > ROTDEF???-???for jatom index >> > 12 >> > ROTDEF???-???atomposition of >> > jatom >> > >> > ? 0.4972000? ? ? 0.2018000 >> > ???0.3477000 >> > ROTDEF???-???atomposition of >> > index >> > >> > ? 0.507000? ? ? ? 0.2225000 >> > ? ???0.8912000 >> > What this mean?? >> > Hamdollah Salehi >> > Dept of Physics >> > Shaid Chamran University >> > Ahwaz IRAN >> > faxs >> > >> > >> > --- On Tue, 1/10/12, Peter Blaha >> > wrote: >> > >> > > From: Peter Blaha >> > > Subject: Re: [Wien] Electron doping in WIEN2k >> > > To: "A Mailing list for WIEN2k users" > > > zeus.theochem.tuwien.ac.at> >> > > Date: Tuesday, January 10, 2012, 11:09 AM >> > > Increase the value of NE in >> > > case.in2(c)???and put the corresponding >> > > background charge >> > > of eg. +1 in case.inm. >> > > >> > > >> > > Am 09.01.2012 21:31, schrieb Dima Vingurt: >> > > > Dear users of WIEN2k, >> > > > Can somebody explane how to perform >> calculations >> > with >> > > electron doping i.e. how to add electrons beyond >> the >> > Z >> > > numbers for atoms in the supercell? >> > > > Dima Vingurt >> > > > >> > > > >> > > > >> ___ >> > > > Wien mailing list >> > > > Wien at zeus.theochem.tuwien.ac.at >> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > >> > > -- >> > > >> > > >> > > >> > > ? ? ???P.Blaha >> > > >> > >> -- >> > > Peter BLAHA, Inst.f. Materials Chemistry, TU >> Vienna, >> > A-1060 >> > > Vienna >> > > Phone: +43-1-58801-165300 >> > > ???FAX: +43-1-58801-165982 >> > > Email: blaha at theochem.tuwien.ac.at >> > > ? WWW: http://info.tuwien.ac.at/theochem/ >> > > >> > >> -- >> > > ___ >> > > 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 >> > >> ___ >> 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
[Wien] Requestion
Hello ; I am I'm working on a SrFe2O4 Cubic and follows,Error ROTDEF - no symmetry > operatio found > ROTDEF - for jatom index > 12 > ROTDEF - atomposition of > jatom > > 0.4972000 0.2018000 >0.3477000 > ROTDEF - atomposition of > index > > 0.5070000.2225000 > 0.8912000 > What this mean?? Hamdollah Salehi Dept of Physics Shaid Chamran University Ahwaz IRAN faxs --- On Mon, 1/16/12, hamid salehi wrote: > From: hamid salehi > Subject: Re: [Wien] Electron doping in WIEN2k > To: "A Mailing list for WIEN2k users" > Date: Monday, January 16, 2012, 11:16 PM > Hello ; I am? I'm working on a > SrFe2O4 Cubic > and? follows,Error > ROTDEF???-???no symmetry > > operatio found > > ROTDEF???-???for jatom > index > > 12 > > > ROTDEF???-???atomposition of > > jatom > >? ? ? ? ? ? ? ? > > >???0.4972000? ? ? > 0.2018000??? > >? ? 0.3477000 > > > ROTDEF???-???atomposition of > > index > >? ? ? ? ? ? ? ? > > >???0.507000? ? ? ? > 0.2225000 > >? ? ? 0.8912000 > > What this mean?? > > ? So please how to solve this problem and thank you in > advance > cordially salehi > Hamdollah Salehi > Dept of Physics > Shaid Chamran University > Ahwaz IRAN > faxs > > > --- On Tue, 1/10/12, hamid salehi > wrote: > > > From: hamid salehi > > Subject: Re: [Wien] Electron doping in WIEN2k > > To: "A Mailing list for WIEN2k users" > > Date: Tuesday, January 10, 2012, 11:11 PM > > Dear sir > > SrFe2O4 Cubic > > > > ROTDEF???-???no symmetry > > operatio found > > ROTDEF???-???for jatom index > > 12 > > ROTDEF???-???atomposition of > > jatom > > ? ? ? ? ? ? ? ? > > ? 0.4972000? ? ? 0.2018000? ? > > ???0.3477000 > > ROTDEF???-???atomposition of > > index > > ? ? ? ? ? ? ? ? > > ? 0.507000? ? ? ? 0.2225000? > > ? ???0.8912000 > > What this mean?? > > Hamdollah Salehi > > Dept of Physics > > Shaid Chamran University > > Ahwaz IRAN > > faxs > > > > > > --- On Tue, 1/10/12, Peter Blaha > > wrote: > > > > > From: Peter Blaha > > > Subject: Re: [Wien] Electron doping in WIEN2k > > > To: "A Mailing list for WIEN2k users" > > > Date: Tuesday, January 10, 2012, 11:09 AM > > > Increase the value of NE in > > > case.in2(c)???and put the corresponding > > > background charge > > > of eg. +1 in case.inm. > > > > > > > > > Am 09.01.2012 21:31, schrieb Dima Vingurt: > > > > Dear users of WIEN2k, > > > > Can somebody explane how to perform > calculations > > with > > > electron doping i.e. how to add electrons beyond > the > > Z > > > numbers for atoms in the supercell? > > > > Dima Vingurt > > > > > > > > > > > > > ___ > > > > Wien mailing list > > > > Wien at zeus.theochem.tuwien.ac.at > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > -- > > > > > > ? ? ? ? ? ? ? ? > > > ? ? ? ? ? ? ? ? > > > ? ? ???P.Blaha > > > > > > -- > > > Peter BLAHA, Inst.f. Materials Chemistry, TU > Vienna, > > A-1060 > > > Vienna > > > Phone: +43-1-58801-165300? ? ? ? ? > > > ???FAX: +43-1-58801-165982 > > > Email: blaha at theochem.tuwien.ac.at? > > > ? WWW: http://info.tuwien.ac.at/theochem/ > > > > > > -- > > > ___ > > > 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 > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] Electron doping in WIEN2k
Hello ; I am I'm working on a SrFe2O4 Cubic and follows,Error ROTDEF - no symmetry > operatio found > ROTDEF - for jatom index > 12 > ROTDEF - atomposition of > jatom > > 0.4972000 0.2018000 >0.3477000 > ROTDEF - atomposition of > index > > 0.5070000.2225000 > 0.8912000 > What this mean?? So please how to solve this problem and thank you in advance cordially salehi Hamdollah Salehi Dept of Physics Shaid Chamran University Ahwaz IRAN faxs --- On Tue, 1/10/12, hamid salehi wrote: > From: hamid salehi > Subject: Re: [Wien] Electron doping in WIEN2k > To: "A Mailing list for WIEN2k users" > Date: Tuesday, January 10, 2012, 11:11 PM > Dear sir > SrFe2O4 Cubic > > ROTDEF???-???no symmetry > operatio found > ROTDEF???-???for jatom index > 12 > ROTDEF???-???atomposition of > jatom > ? ? ? ? ? ? ? ? > ? 0.4972000? ? ? 0.2018000? ? > ???0.3477000 > ROTDEF???-???atomposition of > index > ? ? ? ? ? ? ? ? > ? 0.507000? ? ? ? 0.2225000? > ? ???0.8912000 > What this mean?? > Hamdollah Salehi > Dept of Physics > Shaid Chamran University > Ahwaz IRAN > faxs > > > --- On Tue, 1/10/12, Peter Blaha > wrote: > > > From: Peter Blaha > > Subject: Re: [Wien] Electron doping in WIEN2k > > To: "A Mailing list for WIEN2k users" > > Date: Tuesday, January 10, 2012, 11:09 AM > > Increase the value of NE in > > case.in2(c)???and put the corresponding > > background charge > > of eg. +1 in case.inm. > > > > > > Am 09.01.2012 21:31, schrieb Dima Vingurt: > > > Dear users of WIEN2k, > > > Can somebody explane how to perform calculations > with > > electron doping i.e. how to add electrons beyond the > Z > > numbers for atoms in the supercell? > > > Dima Vingurt > > > > > > > > > ___ > > > Wien mailing list > > > Wien at zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > -- > > > > ? ? ? ? ? ? ? ? > > ? ? ? ? ? ? ? ? > > ? ? ???P.Blaha > > > -- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, > A-1060 > > Vienna > > Phone: +43-1-58801-165300? ? ? ? ? > > ???FAX: +43-1-58801-165982 > > Email: blaha at theochem.tuwien.ac.at? > > ? WWW: http://info.tuwien.ac.at/theochem/ > > > -- > > ___ > > 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 >
[Wien] Re : Need help regarding Wien2k installtion (SANJAY KUMAR SINGH)
Dear Dr. Sanjay Thanks for your warm wishes.Wishn u also a happy Makar Sakranti. Prof.R.K.Thapa === 2012/1/15 SANJAY KUMAR SINGH > Respected Prof. R K Thapa Sir, > > Greetings for new year and warm wishes on makar sakranti. > Sir, I will certainly inform you when I will get success in installing > Wien2k on UBUNTU 10.04 LTS 64 bit. > > > With Regards, > > *SANJAY KUMAR SINGH* > SCHOOL OF STUDIES IN PHYSICS > JIWAJI UNIVERSITY > GWALIOR - 474 011 (M.P.),INDIA > Mobile : +91-9229979962 > PHONE : +91-751-2442781 (Office) > FAX : +91-751-2442784 > > > ___ > 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/20120116/7e9e2280/attachment.htm>
[Wien] parallel calculation with 1 kpoint
Dear Wien2k users How can I do parallel calculations with 1 kpoint? Best wishes Ali -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120116/efc9ac53/attachment.htm>
