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<td>Re: [Wien] error in vorb</td>
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<th nowrap="nowrap" valign="BASELINE" align="RIGHT">Date: </th>
<td>Sun, 2 Jul 2017 20:02:22 +0200</td>
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<th nowrap="nowrap" valign="BASELINE" align="RIGHT">From: </th>
<td>Peter Blaha <a class="moz-txt-link-rfc2396E" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a></td>
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<th nowrap="nowrap" valign="BASELINE" align="RIGHT">To: </th>
<td>Gavin Abo <a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu></a></td>
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<pre>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) [
> <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ]. 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
>> <<a class="moz-txt-link-abbreviated" href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a> <a class="moz-txt-link-rfc2396E" href="mailto:shamikphy@gmail.com"><mailto:shamikphy@gmail.com></a>> 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 <a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu
></a>> <a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu"><mailto:gsabo@crimson.ua.edu></a>> 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. [
>> <a class="moz-txt-link-freetext" href="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</a>
>> <a class="moz-txt-link-rfc2396E" href="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></a>
>> ]
>>
>> 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? [
>> <a class="moz-txt-link-freetext" href="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</a>
>> <a class="moz-txt-link-rfc2396E" href="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></a>
>> ]
>>
>> 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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>> <a class="moz-txt-link-rfc2396E" href="mailto:Wien@zeus.theochem.tuwien.ac.at"><mailto:Wien@zeus.theochem.tuwien.ac.at></a>
>> <a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
>> <a class="moz-txt-link-rfc2396E" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien></a>
>> SEARCH the MAILING-LIST at:
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>> <a class="moz-txt-link-rfc2396E" href="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></a>
>>
>>
>>
>>
>> --
>> 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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>
--
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