Dear All, 2 days back, I write this mail... I have not been able to solve the problem myself... I didn't get any reply either..... So, would you please help me?
---------------------------- Original Message ---------------------------- Subject: LO-TO splitting in Vibra From: [EMAIL PROTECTED] Date: Mon, December 11, 2006 4:12 pm To: "Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta"; <[EMAIL PROTECTED]> -------------------------------------------------------------------------- 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
