The long version: 1) If you have already done at least one iteration, you can get the matrix size (which is identical to the number of basis functions) by
grep :RKM case.scf This gives, for instance: :RKM : MATRIX SIZE 2241LOs: 42 RKM= 7.00 WEIGHT= 8.00 PGR: from which you read you have 2241 basis functions. 2) If you want to know the basis set size quickly, without having to run an entire iteration, you do: init_lapw (with all relevant settings) x lapw0 x lapw1 -nmat_only Then look into case.nmat_only, which contains now one single number: 2241 Stefaan On 16/01/2013 15:43, Jinjan Ren wrote: > Hi Peter Blaha and Stefaan Cottenier : > Thanks for your answer. But I canot understant what does "and x > lapw1 -nmat_only" means? I have found some parameters in the scf > file (see below). so could you kindly tell me how to calculate > the > number of plane waves? > Best; > Jinjun > > RKM : MATRIX SIZE 1256LOs: 106 RKM= 7.00 WEIGHT= 2.00 PGR: > > > > > > > > > > wrote on 2013-01-16: >> and x lapw1 -nmat_only > >> On 01/16/2013 03:03 PM, Stefaan Cottenier wrote: > >>>> Could you kindly tell me how to know the number of >>>> plave waves >>>> used in the wien2k calculation, or how to calculate >>>> it? Thanks >>>> a lot! > >>> grep :RKM case.scf > >>> (matrix size) > >>> Stefaan > > >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> -- > >> P.Blaha >> --------------------------------------------------------------------- >> ----- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: blaha at theochem.tuwien.ac.at WWW: >> http://info.tuwien.ac.at/theochem/ >> --------------------------------------------------------------------- >> ----- >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
