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>> 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
<mailto: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>
]
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
_______________________________________________
Wien mailing list
Wien@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:
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
