is your structure file correct ? RMT ? 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 Physics Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: Wien [[email protected]] im Auftrag von 長谷泉 [[email protected]] Gesendet: Donnerstag, 30. Juni 2022 07:47 An: [email protected]; [email protected] Betreff: Re: [Wien] L2main - QTL-B Error Dear Dr. Kamlesh, > I am using WIEN2k_19.1. I am running perovskite material of space group > 225(Fm-3m) with 10000 k-point and cutoff energy -7.0 Ry. I used RMT reduction > 5% but I am getting the following error during running scf calculations. The space group of simple perovskite structure is #221(Pm-3m). As Dr. Abo pointed, wrong space group setting may induce QTL-B error. Uploading your case.struct here may help to solve your problem. Best Regards, Izumi Hase AIST, Japan 国立研究開発法人 産業技術総合研究所 電子光基礎技術研究部門 超伝導エレクトロニクスグループ 主任研究員 長谷 泉 tel: 029-861-5147 fax: 029-861-5569 e-mail: [email protected] ________________________________ 差出人: Wien <[email protected]> が Peeyush Kumar Kamlesh <[email protected]> の代理で送信 送信日時: 2022年6月29日 14:46 宛先: [email protected] <[email protected]>; [email protected] <[email protected]> 件名: [Wien] L2main - QTL-B Error Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 10000 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __________________________________ hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2 ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3 ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory > stop error ______________ Kindly help! _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
