[Wien] on weight of E(n,k) in lapw2

Peter Blaha pblaha at theochem.tuwien.ac.at
Sat Oct 29 00:43:56 CEST 2005


The formatted weight file is used only by OPTIC, and this requires the 
TETRA option. These files are not written when TEMP or GAUSS is selected.

You could easily change this in the code (lapw2.F)
!*******roa************** needed for weight-file ***********************************
!
      IF(MODUS.EQ.'FERMI') THEN
         IF(myid.eq.0) write(6,*) 'NK',nk

      IF(EFMOD.EQ.'TETRA') THEN

change this last line! 

> Dear all,
>            I find that when setting TEMP or GAUSS in case.in2(c), there will be no data in the case.weight file. And from the source code, I could figure that it perhaps do the calculation of the weight for every eigenvalue E(n,k) when setting is GAUSS or TEMP. But I don't kown why there's no output to the case.weight file. Perhaps, the code write the results to the case.weigh file in binary format. Am I right?
>           So would you please give me some hint on how to get the weight for every eigenvalue E(n,k) when setting is TEMP or GAUSS?
>           Thank you very much!
> Yours,
> Hongming Weng


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