[Wien] Fwd: Re: error in vorb
shamik chakrabarti
shamikphy at gmail.com
Wed Jul 5 07:10:52 CEST 2017
Dear Gavin & wien2k users,
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.
However, on adding U to V atom it is showing the error. What could be the
remedy. Thanks in advance.
with regards,
On Mon, Jul 3, 2017 at 12:35 PM, shamik chakrabarti <shamikphy at gmail.com>
wrote:
> 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
>> >>
>> >> _______________________________________________
>> >> Wien mailing list
>> >> Wien at zeus.theochem.tuwien.ac.at
>>
>> >> <mailto:Wien at zeus.theochem.tuwien.ac.at> <Wien at 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 at 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: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
>> en at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170705/3c402207/attachment.html>
More information about the Wien
mailing list