[Wien] Negative fermi energy

[Stefaan Cottenier]

> 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.

>> (2) **WARNING** TOTAL ENERGY IN RY = -1835.437685
>> What problem causes this warning?
>>  
>> Is the negative fermi energy reasonable for bulk H2O?
>>  


Grep for the :WARN label, that could give you more information (maybe a
bad integration ?).

The negative fermi energy is not necessarily an indication of an error:
the zero for the energy is the average potential in the interstitial,
and not -- as usual for atoms or molecules -- the potential at infinity.
In cases with a lot of interstitial region, that can lead to uncommon
numbers, that are however perfectly ok.

Stefaan