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.
Peter ----- Original Message ----- From: Stefaan Cottenier <[email protected]> Date: Monday, January 7, 2008 4:11 pm Subject: Re: [Wien] error in lapw2 To: wien at zeus.theochem.tuwien.ac.at > Quoting Jianfeng Zhu <jzhu32 at uwo.ca>: > > > 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? > > 0.32 s execution time seems to be very fast... Does it produce > a > case.output2(up/dn) file with content? If not: did you use the > same > options for your 'x lapw2' as were used during scf (see :log > or > case.dayfile at the entries for lapw2)? > > 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/20080108/93f47d40/attachment.html
