Hi all,When using ReciprocalLatticeVectors as the option for BandLinesScale and WaveFuncKPointsScale, the data block of BandLines and WaveFuncKPoints should use k vectors in reciprocal-lattice-vector coordinates, i.e., the fractional coordinates w.r.t reciprocal-lattice-vectors.
The Bilbao Crystallographic Server gives the k-vector types and Brillouin zones for each space group ( see here: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list ) . This is a very good site for giving very useful informations used in the fdf file.
However, I've some puzzles when using the informations from this site. Let me give a more detail description of my issues as follows.
For example, considering the space group 191, we can input 191 in the following webpage: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list, and then we get the result page of "The k-vector types of space group 191 [P6/mmm]".
In the column for "k-vector description", there is a sub-column named "Primitive", I think the triplet given in this sub-column should be the things used for BandLines and WaveFuncKPoints block when the ReciprocalLatticeVectors is the scale. Am I right?
On the other hand, we can see another column called "ITA description" in the result page. Could someone please give me some hints what's the differences between "k-vector description" and "ITA description"? What's the meaing of Coordinates
for ITA on this page? Attached please find the webpage I mentioned here. Regards. -- Hongyi Zhao <[email protected]> Institute of Semiconductors, Chinese Academy of Sciences GnuPG DSA: 0xD108493
The k-vector Types of Space Groups.pdf
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