Dear Gavin, There is a error file uporb.eror in which "error in vorb" is written. Also, I have done x orb -up/dn & not only x orb. Also, whenever I am removing the U from V and putting U only for Ni it is running smoothly. Should I send the struct file?
with regards, On Sun, Jul 2, 2017 at 11:34 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > -------- Forwarded Message -------- > Subject: Re: [Wien] error in vorb > Date: Sun, 2 Jul 2017 20:02:22 +0200 > From: Peter Blaha <pbl...@theochem.tuwien.ac.at> > <pbl...@theochem.tuwien.ac.at> > To: Gavin Abo <gs...@crimson.ua.edu> <gs...@crimson.ua.edu> > > Do "lse" (ls -als *.error) > > You should get a list of all error files. > > Is there a orb.error ?? (a leftover when you called in a wrong way > in a terminal "x orb" (without -up/dn ?? > > Remove it. > > Am 02.07.2017 um 17:14 schrieb Gavin Abo: > > I still don't see any information that can help pinpoint what went > > wrong. So you have to keep looking. > > > > You say "x orb -up/-dn...it is running without any error". If that's > > true, I don't think you should be getting that error during the scf > > unless perhaps you didn't run those commands on the same files that > > produced the error. Are you sure your ran the commands in the same > > directory of files from your optimize job that the error is occurring for? > > > > Your dayfile shows that you are using WIEN2k 13.1. Have you tried the > > same calculation using WIEN2k 16.1? There have been fixes made to the > > orb package (SRC_orb) [ > > http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]. You can also see > > that fixes and updates have been made to the SRC_lapw0 package. This may > > be important as you can see that lapw0 comes before orb in your dayfile. > > If I remember correctly, there was also a bunch of better checks added > > to catch and report errors in the versions that came after 13.1. > > > > There is also a blank line in case.inorb after the nsic line and before > > the U,J list starts that you could try to remove to see if that fixes > > the problem or not, which does not match with the format of case.inorb > > template ($WIENROOT/SRC_templates/case.inorb). > > > > On 7/2/2017 7:21 AM, shamik chakrabarti wrote: > >> Dear Gavin, > >> > >> case.dmatup & case.dmatdn files have data & hence size > >> greater than 0. Most importantly, when I run x orb -up/-dn...it is > >> running without any error. Only during SCF, x orb -up is showing error as; > >> > >> Calculating L2NTV_V in > >> /home/wien2k/Desktop/Wien_Computations/Shamik/L2NTV_V > >> on kbiswasw2 with PID 352 > >> using WIEN2k_13.1 (Release 17/6/2013) in > >> /home/wien2k/Wien2k_5_7_2015/WIEN2k > >> > >> > >> start (Sun Jul 2 18:03:35 IST 2017) with lapw0 (40/99 to go) > >> > >> cycle 1 (Sun Jul 2 18:03:35 IST 2017) (40/99 to go) > >> > >> > lapw0 (18:03:35) 135.128u 0.370s 2:18.38 97.9%0+0k 0+230616io 0pf+0w > >> > orb -up (18:05:54) 0.010u 0.002s 0:00.01 100.0%0+0k 0+56io 0pf+0w > >> > >> > stop error > >> . > >> > >> with regards, > >> > >> On Sun, Jul 2, 2017 at 6:50 PM, shamik chakrabarti > >> <shamik...@gmail.com <mailto:shamik...@gmail.com> <shamik...@gmail.com>> > >> wrote: > >> > >> Dear Gavin, > >> > >> case.dmatup & case.dmatdn files have data & hence size > >> greater than 0. Most importantly, when I run x orb -up/-dn...it is > >> running without any error. Only during SCF, x orb -up is showing > >> error as; > >> > >> Calculating L2NTV_V in > >> /home/wien2k/Desktop/Wien_Computations/Shamik/L2NTV_V > >> on kbiswasw2 with PID 352 > >> using WIEN2k_13.1 (Release 17/6/2013) in > >> /home/wien2k/Wien2k_5_7_2015/WIEN2k > >> > >> > >> start (Sun Jul 2 18:03:35 IST 2017) with lapw0 (40/99 to go) > >> > >> cycle 1 (Sun Jul 2 18:03:35 IST 2017) (40/99 to go) > >> > >> > lapw0 (18:03:35) 135.128u 0.370s 2:18.38 97.9%0+0k 0+230616io > >> 0pf+0w > >> > orb -up (18:05:54) 0.010u 0.002s 0:00.01 100.0%0+0k 0+56io 0pf+0w > >> > >> > stop error > >> > >> I am sending the struct file also herewith this mail for your > >> consideration. > >> > >> with regards, > >> > >> On Sun, Jul 2, 2017 at 1:32 AM, Gavin Abo <gs...@crimson.ua.edu > > <gs...@crimson.ua.edu>> <mailto:gs...@crimson.ua.edu> > > <gs...@crimson.ua.edu>> wrote: > >> > >> I'm not seeing anything that is noticeably problematic with > >> your case.indmc and case.inorb files. They seem fine. > >> > >> The "error in vorb" is not informative enough. So you need to > >> check yourself for further hints of the problem. [ > >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10490.html > > >> > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10490.html> > >> > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10490.html> > >> ] > >> > >> Usually, there is a forrtl error and traceback message. Or > >> there might be a warning or error message that happened much > >> earlier in the calculation. > >> > >> Another possible cause of the "error in vorb"error might be a > >> problem with a dmat file. The dmat file(s) have a file size > >> greater than 0? [ > >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html > >> > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html> > >> > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html> > >> ] > >> > >> On 6/30/2017 12:36 AM, shamik chakrabarti wrote: > >>> Dear wien2k users, > >>> > >>> I have tried to run volume optimization of > >>> a 56 atomic system using GGA+U approach. I have applied U to > >>> V (4 atoms) & Ni (8 atoms). However, it is failed to run > >>> indicating "error in vorb" in error file. I am sending the > >>> case.indmc & case.inorb file herewith this mail. Any response > >>> in this regard is eagerly awaited. > >>> Thanks in advance. > >>> > >>> with regards, > >>> > >>> -- > >>> Dr. Shamik Chakrabarti > >>> Post Doctoral Research Associate > >>> Dept. of Condensed Matter Physics and Material Science > >>> S N Bose National Centre for Basic Sciences > >>> Kolkata-700098 > >>> INDIA > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > > >> <mailto:Wien@zeus.theochem.tuwien.ac.at> > >> <Wien@zeus.theochem.tuwien.ac.at> > >> http://zeus.theochem.tuwien.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> > > >> > >> > >> > >> > >> -- > >> Dr. Shamik Chakrabarti > >> Post Doctoral Research Associate > >> Dept. of Condensed Matter Physics and Material Science > >> S N Bose National Centre for Basic Sciences > >> Kolkata-700098 > >> INDIA > >> > >> > >> > >> > >> -- > >> Dr. Shamik Chakrabarti > >> Post Doctoral Research Associate > >> Dept. of Condensed Matter Physics and Material Science > >> S N Bose National Centre for Basic Sciences > >> Kolkata-700098 > >> 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 > > > > -- > -------------------------------------------------------------------------- > 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 WIEN2k: http://www.wien2k.at > WWW: > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > > > > _______________________________________________ > 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 > > -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA
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