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 Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jul 5, 2017 00:11, "shamik chakrabarti" <shamik...@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 <shamik...@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 <gs...@crimson.ua.edu> wrote: >> >>> -------- Forwarded Message -------- >>> Subject: Re: [Wien] error in vorb >>> Date: Sun, 2 Jul 2017 20:02:22 +0200 >>> From: Peter Blaha <pbl...@theochem.tuwien.ac.at> >>> <pbl...@theochem.tuwien.ac.at> >>> To: Gavin Abo <gs...@crimson.ua.edu> <gs...@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 >>> >> <shamik...@gmail.com <mailto:shamik...@gmail.com> <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 >>> > <gs...@crimson.ua.edu>> <mailto:gs...@crimson.ua.edu> >>> > <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 >>> >> >>> >> <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@zeus.theochem.tuwien.ac.at >>> >>> >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >>> >> <Wien@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@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 >>> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=-3unZGmNggaolBxfR4f7Hc-CQOfqbcvxP9LtYI8ARRA&e=> >>> WWW: http://www.imc.tuwien.ac.at/tc_blaha >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_tc-5Fblaha&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VwitZpqjSV-P1m1b1B38nKVXhvNHpkbLjzdfpPID27E&s=ZSin-V-CL7ke0I-T8PmQjQc9nHwyWR0UgR0J3VNU5wI&e=>------------------------------------------------------------------------- >>> >>> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@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/wi >>> e...@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@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