general question on calculating metals using cp2k

Jun chen... at gmail.com
Wed Nov 2 18:35:32 CET 2011


Hi,

I intend to run some calculations on metals. I am wondering if experts
could give me some ideas on the performance of cp2k. For example, to
model a metal surface, say Pt(111), what size of the system is big
enough for compensating the lack of k-point sampling? Usually, how
many iterations are needed to reach SCF convergence? How long it
roughly takes for each SCF step? How slow is the matrix
diagonalisation compared to OT? ...

It would be nice if someone shows me an input example for metals. I
know there was one given by Prof. Hutter about two years ago. Any up-
to-date one?

Thanks a lot,

Jun


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