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appropriate Band.KPath.UnitCell and Band.Nkpath settings
Date: 2008/10/07 02:46
Name: Kyriakos Kachrimanis

Dear Prof. Ozaki,

what would be the appropriate settings of the Band.kpath.unitcell and Band.Nkpath keywords for a large molecular system with a monoclinic unit cell? The Unit Cell vectors are as follows:

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
10.066000 0.000000 0.000000
0.000000 28.719000 0.000000
-1.123675 0.000000 4.698501
Atoms.UnitVectors>

If I do not specify the band.kpath.unitcell keyword and the system uses the reciprocal lattice vectors calculated from the above unit cell, I get a segmentation fault error.
I would appreciate your helpful suggestions.

Best Regards,

K. Kachrimanis
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