[Wien] QTL-B and "Eigenvalues Below..."

[Laurence Marks]

Wow, to me this is a clear red flag -- you have 10 too many electrons.

> All looks fine here too (data taken from the diverging run with LAPW):
>
> :NEC01: NUCLEAR AND ELECTRONIC CHARGE   2063.00000  2073.45604     0.99496
> :NEC02: NUCLEAR AND ELECTRONIC CHARGE   2063.00000  2063.00000     1.00000
> :NEC03: NUCLEAR AND ELECTRONIC CHARGE   2063.00000  2063.00001     1.00000
>
> That's it. Thanks for your help !
>
> 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
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED