Dear All,
When I execute 'irrep' program and after that calculate band-structure along
certain directions in k-space with 'spaghetti', 'spaghetti' ignores k-points
along some directions in k-space giving a massage that 'this or that point not
treated with irrep'. I would like to know why this
Check the MKL manual to find that you have to use different options in version
10 compared to version 9
Ciao
Gerhard
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel [rubel at
I expect that you have a non-symmorphic spacegroup (this is one where in
addition
to rotations you also have some combinations with translations as symmetry
operations.
In this case the extra symmetry at the BZ boundary cannot be handled by the
present
irrep.
katrusiat schrieb:
Dear All,
Dear Lyudmila,
Dear Florent,
Dear Gerhard,
thank you very much for the suggestions. The options suggested by Lyudmila
'R_LIBS: -Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread'
eliminated the error message.
Thank you all for the help.
Best regards,
Oleg
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