[Wien] cohesive energy

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Wed Sep 3 12:44:24 CEST 2003

> 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

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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