[Wien] cohesive energy

Steven Homolya Steven.Homolya at spme.monash.edu.au
Wed Sep 3 13:54:35 CEST 2003

On Wed, 3 Sep 2003, Peter Blaha wrote:

> > PS. How about us wien users putting our efforts together and start
> > building a database of isolated atom energies? E.g., a database of entries
> > consisting of E-total, Z, RMT, GAUSS/TEMP broadening, unit cell size,
> > convergence criteria.
> We had this suggestion before, but so far nobody contributed any value.
> If you send me the respective data, I'll put them on the web.
> Z, E-total, XC-potential, spin-polarized?, RMT, Fermi-method, unit cell size/shape, RKMAX, APW+lo(standard input?), GMAX,   email-address

Thanks, I will do that. Someone's gotta get the ball rolling...


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

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