The ABINIT Users Mailing List ( CLOSED )

[Matthieu Verstraete <mjv500@york.ac.uk>]

Hello everyone, and especially Damien!

I've tried out the Poisson solver for isolated systems, on a single water 
molecule (attched stuff) and it crashes abinit 5.5.3 on an 
opteron/linux/pgi. Density gets NaN in it and code stops.

Am I doing something wrong or what? The pseudopotentials are the Krack GGA 
ones (something wrong with that?). Btw, any chance the code will be 
generalized to other psp, or is that very difficult?

back to supercells :o(

Matthieu

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Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14

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