[CPMD-list] k-points

[Borys Szefczyk]

Hello,

  I'm doing calculation on system containing transition
metal atoms. The convergence of the wavefunction is very
slow, therefore I'm looking for any tricks that can improove it.
  Does the use of k-points improove the convergence?
Is it necessary to use the Lanczos diagonalisation scheme,
when one uses the k-points? If I don't use the Lanczos
diagonalisation and set the k-points, program fails with message
'segmentation fault' or 'bus error' (depending on the machine).
I will be grateful for any help.

Borys Szefczyk

-- 
Molecular Modeling Laboratory, Institute of Physical & Theoretical Chemistry
Wroclaw University of Technology

szefczyk at mml.ch.pwr.wroc.pl       http://www.mml.ch.pwr.wroc.pl