[Wien] Fwd: Re: error in vorb
shamik chakrabarti
shamikphy at gmail.com
Mon Jul 3 09:05:57 CEST 2017
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 <gsabo at crimson.ua.edu> wrote:
> -------- Forwarded Message --------
> Subject: Re: [Wien] error in vorb
> Date: Sun, 2 Jul 2017 20:02:22 +0200
> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> <pblaha at theochem.tuwien.ac.at>
> To: Gavin Abo <gsabo at crimson.ua.edu> <gsabo at 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
> >> <shamikphy at gmail.com <mailto:shamikphy at gmail.com> <shamikphy at 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 <gsabo at crimson.ua.edu
> > <gsabo at crimson.ua.edu>> <mailto:gsabo at crimson.ua.edu> <gsabo at 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
> >>
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>
> >>
> >>
> >>
> >>
> >> --
> >> 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
> >
> >
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> >
>
> --
> --------------------------------------------------------------------------
> 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 WIEN2k: http://www.wien2k.at
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>
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>
--
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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