[Wien] Negative fermi energy

[Jorissen Kevin]

Hello yanming ma,
the first warning has nothing to do with your negative fermi energy.  nmatmax is the maximal matrix size used to compile the wien code.  If your system requires a basis set larger than that, you can recompile using site config.  I assume that's what you did.
The best thing to do is to check the value of rkmax that was used (it is the minimum of the value you put in case.in1 and the maximal value allowed by nmatmax - so for large systems, you may have done calculations with considerably smaller rkmax and smaller quality than you intended!) and check whether this is reasonable.  This effective rkmax should have increased considerably after your recompilation.

Just do analysis and select :RKM to do this.

If the effective rkmax is still too small, you'll have to recompile again, or stick to simpler systems.


As for the WARNING in total energy, I don't understand either what provokes this warning.  I've seen it often in calculations that I think are perfectly OK.  I wouldn't worry about them too much.

Kevin.




-----Original Message-----
From:	yanming Ma [mailto:ymma66 at yahoo.com]
Sent:	Wed 9/10/2003 11:16 PM
To:	WIEN
Cc:	
Subject:	[Wien] Negative fermi energy

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
Canada

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