Did you check whether this is the only structurefile that does not work ? You may try to run the optimize job in the reversed order with largest volume first.
Also check the scf_xxx and output_xxx files if any warnings or numerical overflows appear. 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 16:46 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] error in vorb continues... 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<mailto: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<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 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><mailto: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><mailto: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><mailto: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><mailto: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><mailto: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><mailto: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><mailto: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....@hotmail.com><mailto:ly....@hotmail.com<mailto:ly....@hotmail.com>><mailto:ly....@hotmail.com<mailto:ly....@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto: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><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>><mailto: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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto: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><mailto:shamik...@gmail.com<mailto:shamik...@gmail.com>><mailto:shamik...@gmail.com<mailto:shamik...@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>><mailto: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>><mailto: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><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 -- 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