Re: [Wien] error in Vorb....uporb.def failed
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 completestill 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.atwrote: 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 filehowever 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 PCRoutineLineSource orb0043B379 Unknown Unknown Unknown orb0040BC13 init_ 294 init.f orb004037B1 MAIN__103 main.f orb00402F26 Unknown Unknown Unknown libc.so.6 00349521ECDD Unknown Unknown Unknown orb00402E19 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 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 vorbuporb.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 vorbuporb.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
Re: [Wien] error in Vorb....uporb.def failed
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 torm 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 completestill 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 filehowever 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 PCRoutineLine Source orb0043B379 Unknown Unknown Unknown orb0040BC13 init_ 294 init.f orb004037B1 MAIN__ 103 main.f orb00402F26 Unknown Unknown Unknown libc.so.6 00349521ECDD Unknown Unknown Unknown orb00402E19 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 vorbuporb.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
Re: [Wien] error in Vorb....uporb.def failed
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 vorbuporb.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 vorbuporb.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 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.atWWW: 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
Re: [Wien] error in Vorb....uporb.def failed
Sir, I have not found any error message either in case.scforb or case.outputorb file.also there is no non-empty error filehowever 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 PCRoutineLineSource orb0043B379 Unknown Unknown Unknown orb0040BC13 init_ 294 init.f orb004037B1 MAIN__103 main.f orb00402F26 Unknown Unknown Unknown libc.so.6 00349521ECDD Unknown Unknown Unknown orb00402E19 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.atwrote: 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 vorbuporb.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 vorbuporb.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 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.atWWW: 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 -- 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
Re: [Wien] error in Vorb....uporb.def failed
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 filehowever 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 PCRoutineLineSource orb0043B379 Unknown Unknown Unknown orb0040BC13 init_ 294 init.f orb004037B1 MAIN__103 main.f orb00402F26 Unknown Unknown Unknown libc.so.6 00349521ECDD Unknown Unknown Unknown orb00402E19 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 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 vorbuporb.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 vorbuporb.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 http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
