[Wien] Fwd: Re: error in vorb
Laurence Marks
L-marks at northwestern.edu
Wed Jul 5 13:11:58 CEST 2017
Check the format of case.inorb, it sounds like it is right for Ni but you
did it wrong when you added V.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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Co-Editor, Acta Cryst A
On Jul 5, 2017 00:11, "shamik chakrabarti" <shamikphy at gmail.com> wrote:
> 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/ <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_updates_&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=yGmSDq2fA7xvs4Wc4O0mYQqXD3QgtZ6FWZeyLoZRCs8&e=> ]. 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 <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10490.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=TTq_zoymgOwO_iOEsltNO6OvRYX6vHoml3bB_tDSBB4&e=>
>>>
>>> >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10490.html> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10490.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=TTq_zoymgOwO_iOEsltNO6OvRYX6vHoml3bB_tDSBB4&e=>
>>> >> ]
>>> >>
>>> >> 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 <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10492.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=0hx0GHmdih5kd7kc7Pmc2dcMHvFEnxGsYYgVCdvp0eU&e=>
>>> >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10492.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=0hx0GHmdih5kd7kc7Pmc2dcMHvFEnxGsYYgVCdvp0eU&e=>
>>> >> ]
>>> >>
>>> >> 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 <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=Q0WAIRQ_CS8RZWZ6scoj21RpJrbemINr0elALNr5xns&e=>
>>> >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=Q0WAIRQ_CS8RZWZ6scoj21RpJrbemINr0elALNr5xns&e=>
>>> >> SEARCH the MAILING-LIST at:
>>> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=jq6YLsMSyj2n90VrIfsH-nHMzEyySfHicaiwvs1aodE&e=>
>>> >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=jq6YLsMSyj2n90VrIfsH-nHMzEyySfHicaiwvs1aodE&e=>
>>>
>>> >>
>>> >>
>>> >>
>>> >>
>>> >> --
>>> >> 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 <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=Q0WAIRQ_CS8RZWZ6scoj21RpJrbemINr0elALNr5xns&e=>
>>> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=jq6YLsMSyj2n90VrIfsH-nHMzEyySfHicaiwvs1aodE&e=>
>>> >
>>>
>>> --
>>> --------------------------------------------------------------------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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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
>>
>
>
>
> --
> 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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