[Wien] supercomputer

[Peter Blaha]

> First; I have succeeded in installing the Wien2K on a P4 system with 2.2GHz
> and 1.2GB Ram. However the speed of analysis is not quite enough.

For starting out, this should be a good system.

> Is it possible that wien2K- package work on a supercomputer?.
> 
> Supercomputer is Fujitsu VPP5000/80PE system, vector and parallel
> processors.

Yes. WIEN requires Unix (not Linux), f90, a good BLAS (and for finegrain
parallel: MPI, Scalapacks.

However, you have to configure compiler options,... yourself, because most 
likely nobody else has access to such a machine.

> Second; how can I calculate the formation energy of Oxygen vacancy in SrTiO3
> bulk. using the Wien2K ?

The same as with every other software: Calculate the total energies of all 
participating molecules/atoms/solids (with and without vacancy, probably 
with supercells) and take proper E-differences.

                                      P.Blaha
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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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