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

pluto pluto at physics.ucdavis.edu
Sun Mar 26 13:52:23 CEST 2023


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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