> 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
