<DIV>It does give out the EFG results. It's so fast because I am just trying a very simple example, Indium. To calculate the EFG, can I just run lapw2 alone or do I need run SCF first? Thank you for your help.</DIV>
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<DIV>Peter <BR><BR>----- Original Message -----<BR>From: Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.be><BR>Date: Monday, January 7, 2008 4:11 pm<BR>Subject: Re: [Wien] error in lapw2<BR>To: wien@zeus.theochem.tuwien.ac.at<BR><BR>> Quoting Jianfeng Zhu <jzhu32@uwo.ca>:<BR>> <BR>> > Thank you for answering. As you said, I run the SCF first and <BR>> then <BR>> > run the "x lapw2"<BR>> > It shows the following information on the screen "0.104u <BR>> 0.026s <BR>> > 0:00.32 37.5% 0+0k 0+0io 1pf+0w",<BR>> > but it still says "error in lapw2". Is it ok?<BR>> <BR>> 0.32 s execution time seems to be very fast... Does it produce <BR>> a <BR>> case.output2(up/dn) file with content? If not: did you use the <BR>> same <BR>> options for your 'x lapw2' as were used during scf (see :log <BR>> or <BR>> case.dayfile at the entries for lapw2)?<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>