[CPMD-list] choosing the energy cutoff

[Juerg Hutter]

The best way to choose the cutoff for a CPMD calculations
is by running first a series of tests. Select a test system
and a representative quantity (bond length, reaction energy,
etc.), perform a series of calculations with increasing
cutoff, pick the lowest cutoff with satisfactory results.

It's always a good idea to make checks at some critical points
of the calculations by increasing the cutoff.

Juerg


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4211
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Thu, 7 Mar 2002, weizhuang wrote:

> Dear all:
> 
> could anybody tell me how to choose the energy cut-off in &SYSTEM section? 
> for example, if I want to find out the energy cutoff for Hydrogen Fluoride in 
> isolated state. where can I look for it. is there any papers that I can refer 
> to?
> 
> regards
> wei zhuang 
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