[Wien] CORE electrons leak out of MT-sphere !!!!

[Jinjan Ren]

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


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> >>-------------------------------------------------------------------
> >>--
> >>-----
> >>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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