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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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