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. >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
