Dear Peter, 1) No, I’m using version 23.2, so not the latest version. I can check with 24.1 on a local cluster which I recently compiled on. I haven’t upgraded to 24.1 on my PC, as making it work on a non-intel Mac PC requires minor modifications to some tcsh and code. I will have to see what errors 24.1 will give me on PC. I noticed that in the history of upgrading in 23.2 and 24.1, both says x qtl -band has the switch added in lapw2 -fermi step.
2) The :log file records, Sun Oct 13 22:23:46 CDT 2024> (x) qtl -p -so -band Sun Oct 13 22:23:46 CDT 2024> (x) lapw2 -p -fermi -so -band So yes, the lapw2 -fermi step has the -band option propagated. Despite the ‘FERMI” error reported in lapw2.error, qtl successfully provided reasonable case.qtl result. 3) It would be good to see other testings. If others show consistent results, either I made mistakes I was not able to reveal here or it might be related with the orthorhombicity? I don’t know. I guess we will see. Thank you and best regards Yichen _______________________________________________ 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
