Dear All,
I'm trying to get full phonon dispersion of BN nanotube using SIESTA+VIBRA.
Will you please tell me, how to incorporate LO-TO splitting and effective
charge information in VIBRA input file for the calculation of phonon
dispersion? Presently my input file looks like fllowing. Please suggest me
the modifications.
Best regards,
mousumi upadhyay kahaly.
SystemName BN nanotube # Descriptive name of the system
SystemLabel 13_13_BN # Short name for naming files
NumberOfAtoms 52 # Number of atoms
NumberOfSpecies 2 # Number of species
%block Chemical_Species_Label
1 5 B
2 7 N
%endblock Chemical_Species_Label
LatticeConstant 1.0000000 Ang
%block LatticeVectors
56.743294 0.050994 -0.000174
-28.415809 -49.117849 0.000225
-0.000008 -0.000007 2.491509
%endblock LatticeVectors
AtomicDispl 0.04 Bohr
SuperCell_1 0
SuperCell_2 0
SuperCell_3 2
BandLinesScale pi/a
%block BandLines
1 0.0000 0.0000 0.0000 \Gamma # Begin at Gamma
60 0.0000 0.0000 0.601518747 X # End at X point
%endblock BandLines
Eigenvectors .true.
AtomicCoordinatesFormat NotScaledCartesianAng # Format for coordinates
AtomicCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
8.93413734 0.00899236 -0.62300997 1 10.810
8.83182316 1.44522559 -0.62292134 2 14.007
8.67674816 2.14802147 0.62297559 1 10.810
8.26037795 3.52411926 0.62284486 2 14.007
..... like this, all atomic pos etc
8.67991164 -2.12983294 0.62301927 1 10.810
8.93081688 -0.71144332 0.62289949 2 14.007
%endblock AtomicCoordinatesAndAtomicSpecies
