[Wien] w2web fat band plortting does not work with limited energy range in case.inq

[Peter Blaha]

The qtl and output1 files must "agree". You cannot simply limit the qtl 
file.

If you really want to save space, you would have to limit the energy 
range in case.in1.

Am 26.03.2023 um 13:52 schrieb pluto via Wien:
> Dear All,
> 
> To limit the size of the case.qtl I often limit the energy range and the 
> printed atoms in case.inq. For example, out of many atoms I only use 2 
> atoms, and I set the -1 to 1 range:
> 
> -1.0   1.0           Emin  Emax
>     2                 number of atoms
>     3   1  0  1       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> 0 0 1
>     4   1  0  1       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> 0 0 1
> 
> However, when I do this, and try to plot orbital characters, then 
> spaghetti gives an error:
> 
> case.outputso created from 4 parallel files
>   SPAGH: Read band energy from case.output1
>   number of k-points read in case.vector=         153
>           error reading QTLs (inconsistent qtl-file):
>    band:        1211  k-point:         154
>    execution continued without fat-bands ....
> SPAGH END
> 0.757u 0.101s 0:00.87 97.7%    0+0k 0+46880io 0pf+0w
> 
> It seems spaghetti is confused that case.output1 and case.qtl are not 
> consistent. But actually, energies are also written in the case.qtl, so 
> one does not need any other file to plot energies. And I can plot the 
> case.qtl file in Matlab, and everything looks fine (but for quick tests 
> w2web is much quicker and convenient).
> 
> Is there a setting somewhere to make it work?
> 
> Best,
> Lukasz
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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