[Wien] Format of the case.klist and case.energy files

[Rocquefelte]

Dear Alex,

You will find the description of the klist file when lapw1 is defined in 
the user guide (line 7 of case.in1 file, see p. 91).

 > But can anyone tell me what the remaining column (8.0,8.0,...,4.0)

It corresponds to the weight of k-vector (depending of the multiplicity 
/ symetry ...)

 > and two entries(-7,1.5) are for?

It corresponds to the energy ranges (EMIN and EMAX).

With my best regards

Xavier

> Dear Wien users,
>
> I am running Wien2K for SCF calculations on URu2Si2. After completing 
> SCF calculations, I would like to run LAPW1 and LAPW2 and then export 
> the case.energy and case.output1/output2 files into another program in 
> which I could do analysis on the energy eigenvalues. However, as I am 
> writing the code to do this, I am unable to understand some of the 
> formatting of the Wien2k output files. Any help would be greatly 
> appreciated:
>
> First, when I run Kgen, the output case.klist file will only list a 
> fraction of the points.For examples:
>          1         1         1         1        10  8.0 -7.0  1.5      
> 1000 k, div: ( 10 10 10)
>          2         2         2         1        10  8.0
>          3         3         3         1        10  8.0
> ...
>         99        10         9        10        10  4.0
> END
>
>
> These integers are later replaced by decimals in case.output1. It 
> appears that the process for this is to divide the elements in columns 
> 2-4 by the element in column 5.  But can anyone tell me what the 
> remaining column (8.0,8.0,...,4.0) and two entries(-7,1.5) are for? I 
> have been unable to find this in the manual and in the archives.
>
> Secondly, it seems that .klist entries have the equivalence x,1+x, 
> 1-x. Thus the points .2,.2,.2 ; .2,.2,.8 ; and .2,.2,1.2  will never 
> appear together. Can anyone confirm this?
>
>
> Thank you all,
> Alexander Hristov
> ------------------------------------------------------------------------
>
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