[CPMD-list] Copper, the difficult element

[Audrius Alkauskas]

Dear all

Sorry for my email - pay no attention to it. I confused everyone. The
mistake was that by default CPMD includes no additional supercells in real
space Ewals summation. I included 8, and now copper is OK with 80 Ry. So,
this is Murphy's law - "always read the manual".

Sorry

Audrius

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Audrius Alkauskas, PhD student
Condensed Matter Theory Group & NCCR For Nanoscale Science
Institute of Physics, University of Basel
Switzerland

Homepage: http://monet.unibas.ch/~audrius/

Office tel. +41-61-267-3708
Handy  +41-79-248-3992
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