[Wien] increase of k points

BARAILLE Isabelle isabelle.baraille at univ-pau.fr
Thu Jan 18 17:05:18 CET 2007


We are trying to compute the ELOSS spectrum of MgO . We want to increase the number of k points in scf calculations. The scf calculation with IDPK=4050 converge very well. But when restarting the calculation with IDPK=4100 we have "error in lapw2" without any precision.
Thank you for your help
I. Baraille and E. Amzallag
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070118/02b39f96/attachment.html


More information about the Wien mailing list