[Wien] total energy when using -orbc for constant V-matrix

[Jose Mestnik Filho]

Dear Hua Wu,
I remember that some time ago I had the same problem. I do not remember
the version I used. At that time I noticed that summing up the
results  :ENE + :EORB for the -orbc case gave the same result as :ENE of
the -orb case. 
Look if it is your case also, and let us know the result.
Regards,
Jose.




Em Sex, 2009-05-15 às 15:32 +0200, Hua Wu escreveu:

> Dear Peter Blaha, Pavel Novak, and Wien2k Users,
> 
>   I tried to use LDA+U with -orbc flag to stabilize various orbital polarized
> states in my calculations for some transition-metal oxides. In order to 
> compare their total energies, I made a simple test, namely, run 'LDA+U 
> with -orbc' for a well converged 'LDA+U with -orb' case. The total energies
> are expected to be the same. However,  it is surprising that in my current 
> calculations using the latest version, the total energies change by several 
> Rydbergs. I am wondering if any term is missing in the calculations of the
> total energy when using -orbc. In addition, can one use -orbc to do structural
> relaxation like doing LDA+U with -orb ?
> 
> many thanks and best wishes -- H. Wu    
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