[Wien] error in vorb
Gavin Abo
gsabo at crimson.ua.edu
Sun Jul 2 17:14:33 CEST 2017
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>> 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
> <mailto: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>
> ]
>
> 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>
> ]
>
> 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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