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

Hua Wu wu at ph2.uni-koeln.de
Fri May 15 15:32:01 CEST 2009


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    


More information about the Wien mailing list