[Wien] Error in mini

[Michael Gurnett]

The thing is that the scf is running 4 or five steps fine. The problem is 
occuring when it's time to change the geometry and start the SCF's again.

Michael

----- Original Message ----- 
From: "L. D. Marks" <L-marks at northwestern.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, August 11, 2005 2:19 PM
Subject: Re: [Wien] Error in mini


> It does not say much. I suspect that you don't have the job file, and/or
> some other files. Just run the relevant SCF iteration by hand and I'm sure
> that you'll find it.
>
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
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