[Wien] Negative fermi energy

yanming Ma ymma66 at yahoo.com
Wed Sep 10 23:16:44 CEST 2003

Dear All,
I have a big case for H2O. The RMT for H and O are chosen as 0.6 and 1.2, respectively.
The Rkmax =4 and Gmax=20. But when I run scf, I got the negative fermi energy (-0.2)with the following warnings
(1) WARNING: RKmax reduced due to NMATMAX
I tried to increase NMATMAX from 5000 t0 10000, but it did not help.
How to avoid this warning?
(2) **WARNING** TOTAL ENERGY IN RY = -1835.437685
What problem causes this warning?
Is the negative fermi energy reasonable for bulk H2O?
I will highly appreciate your help.

Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6

Do you Yahoo!?
Yahoo! SiteBuilder - Free, easy-to-use web site design software
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030910/3616113c/attachment.html

More information about the Wien mailing list