[Wien] wien & abinit

[Steven Homolya]

Dear all,

This message is just for the record.

I'd like to correct what I said in a recent email about discrepancies between 
wien2k and pseudopotential based abinit results for energetics of 
substitutional Cu defect in fcc Al.

The two methods agree after all (within 0.005 eV), if one uses large K. E. 
cutoffs, i.e., RMT(Cu)*Kmax = 10.0 with RMT(Cu)=2.4 bohr in wien and ecut=60 
hartree in abinit.

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University VIC 3800
Australia
Tel: INT +61 3 9905 3694
Fax: INT +61 3 9905 3637