[Pw_forum] About cut-off energy

[Parveen Kr]

Dear Luke,

I am a newbie in DFT just starting out. You mentioned review articles
in response to another member's query. Can you suggest me some.

Thanks
Par

On 8/6/09, Luke Shulenburger <lshulenburger at gmail.com> wrote:
> Hello,
>
> You appear to be new to this mailing list and probably new to density
> functional theory as well.  Welcome.  The answer to your question is
> definitely no.  The plane-wave cutoff is highly dependent on the
> nature of the pseudopotential used for each species in your
> simulation.  There may be recommended cut off values for each of the
> pseudopotentials that you are using and then you should start with the
> largest of those values.  If you are not familiar with these concepts
> I would recommend the book Electronic Structure: Basic Theory and
> Practical Methods by Richard Martin or any number of review articles
> that might be suggested by members of this list.  Good luck.
>
> Luke Shulenburger
> Geophysical Laboratory
> Carnegie Institute of Washington
>
> PS  It is customary on this list to include your name and affiliation
> in all messages.
>
> On Thu, Aug 6, 2009 at 1:01 PM, Caloma Trumica<spmmal at gmail.com> wrote:
>> Dear All,
>>
>> I would like to know whether there is some default plane-wave cut-off
>> energy
>> starting to test for each element.
>>
>> Thanks.
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>>
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