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["Sam M. Vinko" <Sam.Vinko@physics.ox.ac.uk>]

Hi all,

I'm trying to run an optical calculation in the PAW scheme between a core state and the valence band with abinit 5.8.3. This is calculated using the prtnabla=2 option and should generate a .OPT2 file. The core wavefunction/energy data is needed and should be created using a modified version of the atompaw generator (?) and read in to abinit from a file called corewf.dat.

I'm stuck because I cannot seem to find a way of generating this corewf.dat file to use in my calculation.

Any help would be much appreciated!

All the best,

Sam

____________________________________

Sam M. Vinko

Atomic & Laser Physics

Clarendon Laboratory - University of Oxford

Parks Road, Oxford OX1 3PU, UK

Tel: +44 (0) 1865 272 301

E-mail: sam.vinko@physics.ox.ac.uk