Nobody can do more than guess without more information -- please see the guide to posting. Some things: a) What Wien2k version? b) What RMT, RKMAX ? c) Did you first converge with a standard functional then save? d) What does "Check-mixing" yield?
On Wed, Jul 28, 2021 at 11:59 PM عبدالرزاق خيرالدين <aalar...@gmail.com> wrote: > Hi, > When run scf within TB-mBJ, I often encounter the following problem in > almost cycle 25 : > in cycle 27 ETEST: .3350395700000000 CTEST: .3759918 > hup: Command not found. > LAPW0 END > LAPW0 END > SELECT - Error > SELECT - Error > SELECT - Error > SELECT - Error > > > stop error > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Thu 29 Jul 2021 01:34:47 AM CET > ** check ERROR FILES! > 'SELECT' - no energy limits found for atom 3 L= 1 > > 'SELECT' - E-bottom -200.00000 E-top -200.00000 > > 'SELECT' - no energy limits found for atom 3 L= 1 > > 'SELECT' - E-bottom -200.00000 E-top -200.00000 > > 'SELECT' - no energy limits found for atom 3 L= 1 > > 'SELECT' - E-bottom -200.00000 E-top -200.00000 > > 'SELECT' - no energy limits found for atom 3 L= 1 > > 'SELECT' - E-bottom -200.00000 E-top -200.00000 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DeAfHIGiOa0Ut-mpxCYqHjNSrYXAnZtxbh0XJFQ1xzuJ-VjcVUqJcA1JlbCOzmHmK6SOpQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DeAfHIGiOa0Ut-mpxCYqHjNSrYXAnZtxbh0XJFQ1xzuJ-VjcVUqJcA1JlbCOzmFByDRPxQ$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi
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