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