One suggestion: comment out the line towards the top of lapw0.F call W2kinit
You should get a more human readable error message. As an addendum, was fftw3 compiled with mpiifort? I assume from your email that it was, just checking. N.B., there is a small chance that this will hang your computer. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/c3477afc/attachment.htm>