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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