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

[Stefaan Cottenier]

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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>> --
>
>>                                       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/
>> ---------------------------------------------------------------------
>> -----
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