Sir, I have removed case.dmatup & dn...both the files...but this time it get stucked at lapw1 with a message ... lapw1c uplapw1.def failed with error message in error file "error in lapw1"........ On 11 Apr 2014 12:51, "Peter Blaha" <pbl...@theochem.tuwien.ac.at> wrote:
> x lapdwm -dn -c # I hope, these are just typos and you ran the correct > command. (lapwdm) > > Again, you have to look into all files/messages created by such a step. > It is impossible that the dmatdn file is empty WITHOUT any informative > message. > > Eventually, you do not have case.vectordn anymore (or an scratch,...) > > If you have a case.dmatdn file from a previous saveed case (even at > slightly different geometry/volume), use this. > Otherwise you have to rm case.dmatup (so no case.dmatup and dn) and > continue with runsp (without this file, the "orb" step should be stepped > over). > > > On 04/11/2014 09:07 AM, shamik chakrabarti wrote: > >> Sir, >> >> I have checked case.dmatup and case.dmatdn.....case.dmatup is >> written while case.dmatdn empty....*& also case.dmatdn_old is also empty >> as the problem occured at the first iteration when we restarted the >> calculation after a crash.....however the calculation was restarted as >> that crash occur at the last step of previous scf cycle.....* >> >> eventually...I have run x lapdwm -dn -c...although it takes a minute to >> complete....still we find that case.dmatdn file is empty!!... >> >> Looking forward to your precious suggestions... >> >> with regards, >> >> >> On Fri, Apr 11, 2014 at 11:09 AM, Peter Blaha >> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >> wrote: >> >> So please: "read the message". >> >> It says that "end-of-file" is reached on case.dmatdn >> >> This means that this file is ether missing or incomplete. >> >> ls -alsrt *dmat* >> >> gives you a list of all dmat-files including size and the date when >> it was created. >> Compare case.dmatdn with dmatup. >> These 2 files should have same sizes and creation date. >> Look with an editor into these 2 files and compare. >> >> Most likely the problem is at some earlier stage (previous iteration) >> of >> your scf-cycle. Maybe the lapw2/lapwdm -dn step failed in the previous >> iteration,..... ??? >> >> Eventually try: >> >> rm *.bro* >> cp case.dmatup_old case.dmatup >> cp case.dmatdn_old case.dmatdn >> x orb -up # ? is it working now ? >> >> If yes, continue with your runsp ... job >> >> Am 10.04.2014 12:33, schrieb shamik chakrabarti: >> >> Sir, >> >> I have not found any error message either in case.scforb >> or case.outputorb file.....also there is no non-empty error >> file....however after executing x orb -up in the >> command line the following error appears: >> >> forrtl: severe (24): end-of-file during read, unit 9, file >> /root/Desktop/Wien___Computations/case/case.dmatdn >> Image PC Routine Line >> Source >> orb 000000000043B379 Unknown >> Unknown Unknown >> orb 000000000040BC13 init_ >> 294 init.f >> orb 00000000004037B1 MAIN__ >> 103 main.f >> orb 0000000000402F26 Unknown >> Unknown Unknown >> libc.so.6 000000349521ECDD Unknown >> Unknown Unknown >> orb 0000000000402E19 Unknown >> Unknown Unknown >> 0.015u 0.001s 0:00.01 100.0%0+0k 0+32io 0pf+0w >> >> error: command /usr/local/WIEN2k/orb uporb.def failed >> >> What could be the problem?...looking forward to your suggestions >> & guidelines. >> >> with regards, >> >> >> On Thu, Apr 10, 2014 at 1:35 PM, Peter Blaha >> <pbl...@theochem.tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at> >> <mailto:pblaha@theochem.__tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at>>> wrote: >> >> I don't think that non-collinear magnetism is very >> important for your structure optimization. >> >> Most likely there is either a problem with your computer >> (NFS,...) or the calculation has diverged (happens very rarely >> with the new mixer. >> >> You need to check yourself for more hints of the problem. >> Just: >> >> > error in vorb....uporb.def failed >> >> is not informative and nobody can really help. >> >> any non-empty error files ? >> >> any message in the scfX or outputX file, where X is the >> program name where the failure occures (scforbup) >> >> repeat at the command line the step which failed. >> >> Probably: x orb -up >> >> What is the message ? >> >> >> On 04/10/2014 06:43 AM, shamik chakrabarti wrote: >> >> Dear wien2k users, >> >> We are doing a simulation study of a spinel >> ferrite having 56 >> atoms/cell. This ferrite exhibit non-colinear >> magnetism. However, as a >> first approximation we have simulated it in usual >> version of wien2k with >> colinear magnetism. >> >> Our study showed, that even without structural >> optimization calculated >> Li extraction voltage (obtained from change in total >> energy due to Li >> extraction) matches very well with experimental value. >> >> We have done the above calculation with GGA+U approach >> and it has run >> without any trouble. >> >> However, for further accuracy we have first optimize >> its lattice >> parameters and then atomic coordinates. Optimization of >> atomic >> coordinates showed significant changes in the >> structure. That optimized >> structure was further used for voltage and DOS >> calculation with same >> GGA+U approach. >> >> This time, after few iterations it showed, >> >> error in vorb....uporb.def failed (we are using same U >> value here also >> as was done earlier) >> >> Do you think that this error might be correlleted with >> wrong structural >> model or is associated with some other technical problem? >> >> Of course we are simulating a non collinear magnetic >> syetem in a >> collinear code, but it has run smoothly before >> structural optimization >> and has given very accurate Li extraction voltage. >> >> So, it may happen that structural optimization without >> considering >> non-colinear magnetism may have eventually has led to a >> "very wrong" >> structure...which is even further away than the actual >> one. Is it? >> >> Looking forward to your valuable suggestions. >> >> with regards, >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> >> >> ___________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.____at >> <mailto:Wien@zeus.theochem.__tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at>> >> http://zeus.theochem.tuwien.____ac.at/mailman/listinfo/wien >> <http://ac.at/mailman/listinfo/wien> >> <http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/____wien@zeus.theochem.tuwien. >> ac.____at/index.html >> <http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. >> __at/index.html> >> >> <http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. >> __at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html>> >> >> >> -- >> >> P.Blaha >> >> ------------------------------____-------------------------- >> --__--__-------------- >> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 >> Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at >> <mailto:bl...@theochem.tuwien.ac.at> >> <mailto:blaha@theochem.tuwien.__ac.at >> <mailto:bl...@theochem.tuwien.ac.at>> WWW: >> http://info.tuwien.ac.at/____theochem/ >> <http://info.tuwien.ac.at/__theochem/> >> <http://info.tuwien.ac.at/__theochem/ >> <http://info.tuwien.ac.at/theochem/>> >> >> ------------------------------____-------------------------- >> --__--__-------------- >> ___________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.____at >> <mailto:Wien@zeus.theochem.__tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at>> >> http://zeus.theochem.tuwien.____ac.at/mailman/listinfo/wien >> <http://ac.at/mailman/listinfo/wien> >> <http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/____wien@zeus.theochem.tuwien. >> ac.____at/index.html >> <http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. >> __at/index.html> >> >> >> <http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. >> __at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html>> >> >> >> >> >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> >> >> _________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac._ >> _at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html> >> >> >> -- >> ------------------------------__----------- >> Peter Blaha >> Inst. Materials Chemistry, TU Vienna >> Getreidemarkt 9, A-1060 Vienna, Austria >> Tel: +43-1-5880115671 >> Fax: +43-1-5880115698 >> email: pbl...@theochem.tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at> >> ------------------------------__----------- >> >> _________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac._ >> _at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html> >> >> >> >> >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/ > theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
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