[Wien] Fatband calculation using relativistic basis

[Peter Blaha]

Of course, when you want to get the relativistic splitting, you need to run
the corresponding program, which calculates spin-orbit contributions: lapwso

Furthermore, the qtl program needs a weight file, which is produced by lapw2.

x lapw1 -band -up -p     (needs -band to know that it should read from *.klist_band)
x lapw1 -band -dn -p
x lapwso  -up -p          does not need -band, because it reads case.vectorup/dn, but -band does not hurt
x lapw2 -band -so -up -p -qtl  (needs -band to know that there is no tetra- k-mesh, produces weigth files)
x lapw2 -band -so -up -p -qtl  ( and needs -so to use case.vectorsoup/dn)
x qtl -up -so -p               (does not need -band)

a tip:

x qtl -h      lists all possible options corresponding to the program qtl

x qtl -up -so -d     produces upqtl.def  and you can see which files are needed/produced


Am 19.09.2013 19:19, schrieb Santu Baidya:
> Dear wien2k users,
>
> I am using wien2k version   WIEN2k_12.1 (Release 22/7/2012) to calculate fatband in relativistic basis | j,l,s,mj > . I have found in user guide that there is a file
> case.inq is to be modified and QSPLIT value should be changed accordingly in the file.
>
> What I did first
> 1)  x lapw1 -band -up -p
> 2) modified case.inq file
> 3) then x qtl -up -p
>
>
> After that I ran spaghetti but it is showing error in case.qtlup :
>
>
> number of k-points read in case.vector=         111
>           error reading QTLs (inconsistent qtl-file):
>    band:         253  k-point:         112
>    execution continued without fat-bands ....
> SPAGH END
> 0.310u 0.194s 0:00.50 100.0%    0+0k 0+14088io 0pf+0w
>
>
> Can anyone tell me the exact procedure to calculate fatband in relativistic basis.
>
> Thanks in advance,
>
> Santu Baidya
> SRF, SMPMS
> SNBNCBS
> Kolkata
>
>
>
> *"The happiest people do not always have the best of all,* * they simply appreciate  what they find on their way!!!" SANTU
> *
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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