[Wien] supercomputer

[Hamid Alaa]

Dear Wiens

 I'm a new Wien2K user and I have three main questions



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.



Is it possible that wien2K- package work on a supercomputer?.

Supercomputer is Fujitsu VPP5000/80PE system, vector and parallel
processors.

Supercomputer is not support the Linux, but is based on UNIX System 5
Release 4 system.

The compilers are; Fujitsu Fortran77,90,95; and Fujitsu C++.

The Parallel Library and tools

DPCE (parallel tool for C language);

HPF; MPI; MPTools; PVM



Numerical Library

BLAS/VP   (BLAS library for vector program)

LAPACK/VP; ScaLAPACK; C-SSL2 II/VP; SSL II/HPF; SSL II/VP; SSL II/VPP



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



regards

Alaa Hamid
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040917/a77f2180/attachment.html