Hello everybody,
I believe to tave found a bug in VIBRA 0.2 :( .
There seems to be an inconsistency betweem k-lines in
fractional coordinates and lattice structure specification.
Specifically, for phonons in the hcp structure, the following
LatticeConstant 3.1433 Ang
%block LatticeParameters
1. 1. 1.6226 90. 90. 120.
%endblock LatticeParameters
...
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.000000000 0.000000000 0.000000000 \Gamma
20 0.333333333 0.333333333 0.000000000 K
10 0.500000000 0.000000000 0.000000000 M
20 0.000000000 0.000000000 0.000000000 \Gamma
20 0.0 0.0 0.5 A
%endblock BandLines
does not work correctly, whereas replacing the 1st block
above with next one works fine
LatticeConstant 3.1433 Ang
%block LatticeVectors
1.0 0.0 0.0
-0.5 0.866025404 0.0
0.0 0.0 1.6226
%endblock LatticeVectors
"Does not work correctly" means, e.g., that the two
k-lines
1 0.0 0.0 0.0 \Gamma
10 0.5 0.0 0.0 M
1 0.0 0.0 0.0 \Gamma
10 0.0 0.5 0.0 M
that should obtain the same curve in fact DO NOT.
If anyone is interested I can provide the needed files.
That's it, bye
Roberto
