<DIV>Dear All,</DIV>
<DIV> </DIV>
<DIV>I have a big case for H2O. The RMT for H and O are chosen as 0.6 and 1.2, respectively.</DIV>
<DIV>The Rkmax =4 and Gmax=20. But when I run scf, I got the negative fermi energy (-0.2)with the following warnings</DIV>
<DIV>(1) WARNING: RKmax reduced due to NMATMAX</DIV>
<DIV>I tried to increase NMATMAX from 5000 t0 10000, but it did not help.</DIV>
<DIV>How to avoid this warning?</DIV>
<DIV> </DIV>
<DIV>(2) **WARNING** TOTAL ENERGY IN RY = -1835.437685</DIV>
<DIV>What problem causes this warning?</DIV>
<DIV> </DIV>
<DIV>Is the negative fermi energy reasonable for bulk H2O?</DIV>
<DIV> </DIV>
<DIV>I will highly appreciate your help.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV><BR><BR>Yanming Ma Ph.D<br>Steacie Institute for Molecular Sciences,<br>National Research Councils of Canada,<br>Ottawa, Ontario<br>K1A 0R6<br>Canada<p><hr SIZE=1>
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