[Wien] cohesive energy - database
cbridges at liverpool.ac.uk
Wed Sep 3 17:07:00 CEST 2003
Perhaps it is a bit premature to suggest this, but if such a database
were to become large, and popular, it might be a good idea to start
with a set of rules for the database information. The *.cif format for
crystal structures is extremely useful for finding information, as
well as interfacing the information with programs. So lines such as:
_cell_angle_gamma 90.0 <====(cif format)
would be useful for the future of such a database. Just a suggestion.
--------------- reply ----------------
> On Wed, 3 Sep 2003, Peter Blaha wrote:
> > > PS. How about us wien users putting our efforts together and
> > > building a database of isolated atom energies? E.g., a database
> > > consisting of E-total, Z, RMT, GAUSS/TEMP broadening, unit cell
> > > convergence criteria.
> > We had this suggestion before, but so far nobody contributed any
> > 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
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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