[Wien] Negative fermi energy

[yanming Ma]

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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