Hi Stefaan Cottenier: Thanks for your long version help. Best, Jinjun
wrote on 2013-01-16: > 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien