[Wien] cohesive energy - database

[cbridges]

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_length_a                         5.21615(19)
_cell_length_b                         10.0374(6)
_cell_length_c                         8.52820(20)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                    90.0     <====(cif format)
.....
_E_total ...?
_RMT_atom1 ...?

would be useful for the future of such a database. Just a suggestion.

Craig




--------------- reply ----------------
> 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...
> 
> Steve
> 
> -- 
> Steven Homolya
> School of Physics and Materials Engineering
> Monash University, VIC 3800
> Australia
> Tel: +61 3 9905 3694
> Fax: +61 3 9905 3637
> 
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