Dear Gerhard, I have done 0% reduction during a normal SCF run, while have done 6% reduction during volume optimization run. No, I have not received any other error files other than uporb.error.
with regards, On Thu, Jul 6, 2017 at 7:30 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > I guess youre rmt's are too large, > did you reduce them during initialisation (when saving the structure) to > account for the 10% volume reduction ? > > Did you receive other error files that were not empty ? > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.com] > Gesendet: Donnerstag, 6. Juli 2017 14:38 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] 答复: 答复: error in vorb continues... > > Dear Gerhard, > > The calculation for original structure is running fine. > The error has come during the SCF of -10% structure. Why it has come during > structure optimization? Does it mean that 10% reduced structure is wrong in > such a way, the error appears during -orb calculation?? > > Looking forward to your suggestions. > > with regards, > > On Thu, Jul 6, 2017 at 2:18 PM, Fecher, Gerhard <fec...@uni-mainz.de > <mailto:fec...@uni-mainz.de>> wrote: > whoever you are, > I think you are answering the wrong topic > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien- > boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von 刘 洋 [ > ly....@hotmail.com<mailto:ly....@hotmail.com>] > Gesendet: Donnerstag, 6. Juli 2017 10:40 > An: A Mailing list for WIEN2k users > Betreff: [Wien] 答复: 答复: error in vorb continues... > > I ran the TiC structure as the usersguide. After ran SCF cycle, the STDOUT > showed that. > > I'm a little confused with 'put the first structure into a separate folder > and whether or not it converges'? > > > Yang > > 发送自 Outlook<http://aka.ms/weboutlook> > > > ________________________________ > 发件人: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien- > boun...@zeus.theochem.tuwien.ac.at>> 代表 Fecher, Gerhard < > fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> > 发送时间: 2017年7月6日 7:09 > 收件人: A Mailing list for WIEN2k users > 主题: Re: [Wien] 答复: error in vorb continues... > > Does it run for your original structure ? > > Did you first run a scf cycle for the original structure before you > started anything about optimization and the calculation converged ? > If not, you should try this first. > > If you did, then put the first structure into a separate folder and try > whether or not it converges. > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien- > boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [ > shamik...@gmail.com<mailto:shamik...@gmail.com>] > Gesendet: Donnerstag, 6. Juli 2017 08:45 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] 答复: error in vorb continues... > > Dear Gerhard, > > Yes the error appears during volume optimization process. > For the first structure the error appears during SCF. > > with regards, > > On Thu, Jul 6, 2017 at 11:48 AM, 刘 洋 <ly....@hotmail.com<mailto:ly. > e...@hotmail.com><mailto:ly....@hotmail.com<mailto:ly....@hotmail.com>>> > wrote: > > Thank you for your mail. > > I just found the Error during the compiling process. > > I tried to run_scf of TiC with w2web server, just got that following. > > > > Show STDOUT > > > > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 2 ETEST: .1707528500000000 CTEST: .931178 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 3 ETEST: .0853764750000000 CTEST: .837941 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 4 ETEST: .0733316800000000 CTEST: .646557 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 5 ETEST: .1087473150000000 CTEST: .178553 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 6 ETEST: .0402296000000000 CTEST: .271393 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 7 ETEST: .0070977900000000 CTEST: .072987 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 8 ETEST: .0077021400000000 CTEST: .021560 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 9 ETEST: .0005152600000000 CTEST: .008241 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 10 ETEST: .0000041350000000 CTEST: .003155 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 11 ETEST: .0000040550000000 CTEST: .000861 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 12 ETEST: .0000028550000000 CTEST: .000366 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 13 ETEST: .0000009500000000 CTEST: .000040 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 1 1 > > > stop > > > 发送自 Outlook<http://aka.ms/weboutlook> > > > ________________________________ > 发件人: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien- > boun...@zeus.theochem.tuwien.ac.at><mailto:wien-bounces@ > zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>> > 代表 Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de > ><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>> > 发送时间: 2017年7月6日 6:06 > 收件人: A Mailing list for WIEN2k users > 主题: Re: [Wien] error in vorb continues... > > Does the error appear only during optimization or already in a regular scf > cycle ? > Is your structure correct ? (in most cases of questions here in the forum > it is not) > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien- > boun...@zeus.theochem.tuwien.ac.at><mailto:wien-bounces@ > zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>] > im Auftrag von shamik chakrabarti [shamik...@gmail.com<mailto:sh > amik...@gmail.com><mailto:shamik...@gmail.com<mailto:shamik...@gmail.com > >>] > Gesendet: Donnerstag, 6. Juli 2017 07:10 > An: A Mailing list for WIEN2k users > Betreff: [Wien] error in vorb continues... > > Dear wien2k users, > > I am sending this mail again because my earlier mail > requires moderators approval to get posted. 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. Also, if I run x orb -up/dn it is showing no > error. Error is only coming during a regular SCF (after lapw0). I am > sending case.inorb file herewith this mail. Any response in this regard is > eagerly awaited. > Thanks in advance. > > -- > 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 > ><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at > ><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: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 > > > > > -- > 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 > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > 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 > SEARCH the MAILING-LIST at: 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 > _______________________________________________ > 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 > -- 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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