and what is the problem ? 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 刘 洋 [ly....@hotmail.com] Gesendet: Donnerstag, 6. Juli 2017 08:18 An: A Mailing list for WIEN2k users Betreff: [Wien] 答复: error in vorb continues... 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> 代表 Fecher, Gerhard <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] im Auftrag von shamik chakrabarti [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 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 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