Thank you for answering. As you said, I run the SCF first and then run the "x lapw2" It shows the following information on the screen "0.104u 0.026s 0:00.32 37.5% 0+0k 0+0io 1pf+0w", but it still says "error in lapw2". Is it ok?
Peter ----- Original Message ----- From: Stefaan Cottenier <[email protected]> Date: Monday, January 7, 2008 1:00 pm Subject: Re: [Wien] error in lapw2 To: wien at zeus.theochem.tuwien.ac.at > > > When I run the SCF using "TOT" in case.in2, it goes just fine. > But > > when I change the modul to "EFG" in case.in2, it says "Error > in > > Lapw2". Does anyone know why? Please help me out. Thank you > very much. > > lapw2 with the EFG switch is meant to be used only once (x > lapw2 > -all-your-options) after completion of the scf cycle. If it > leaves the > 'error in lapw2' message in the error file, that's probably > normal. As > long as it displays 'LAPW2 END' or something like this on your > screen, > it's OK. > > Stefaan > > > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080107/d5ed6884/attachment.html
