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- From: "PRASENJIT GHOSH" <prasenjit@jncasr.ac.in>
- To: forum@abinit.org
- Subject: phonon dispersion using anaddb
- Date: Thu, 2 Nov 2006 16:07:51 +0530 (IST)
- Importance: High
I am using 'anaddb' utility (version 4.1.4) to obtain the phonon
dispersion for Te.
In the input file for anaddb, if I use "eivec=4" flag, the phonon modes
change considerably compared to a calculation done without using
"eivec=4".
I feel that using "eivec=4" shouldnot change the values of the phonon
frequencies. Can any one please help me out with the above mentioned
problem?
Following is my input file is as follows:
!Input file for the ifc code. Analysis of the Al DDB
!Flags
ifcflag 1 ! Interatomic force constant flag
!Effective charges
asr 1 ! Acoustic Sum Rule. 1 => imposed asymetrically
enunit 2
eivec 4
!Interatomic force constant info
dipdip 0 ! Dipole-dipole interaction treatment
ifcana 1 ! Analysis of the IFCs
ifcout 20 ! Number of IFC's written in the output, per atom
natifc 3 ! Number of atoms in the cell for which ifc's are analysed
atifc 1 1 1 ! List of atoms
!Wavevector grid number 1 (coarse grid, from DDB)
brav 4 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 1 1 5 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 0.0 0.0 0.0
!Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 3 ! number of phonons in list 1
qph1l 0.0 0.0 0.0 1.0 ! (Gamma point)
0.0 0.0 0.2 1.0
0.0 0.0 0.4 1.0
With regards,
Prasenjit.
PRASENJIT GHOSH,
Ph. D STUDENT,
THEORETICAL SCIENCES UNIT,
JAWAHARLAL NEHRU CENTRE,
JAKKUR P. O.,
BANGALORE - 560064,
INDIA.
PHONE:+91-80-22082835 (OFFICE)
+91 9880519401 (MOBILE)
- How to set the kptbounds for FCC and Hexagonal BZ?, Xiao Deng, 11/02/2006
- Re: [abinit-forum] How to set the kptbounds for FCC and Hexagonal BZ?, Anglade Pierre-Matthieu, 11/02/2006
- Re: [abinit-forum] How to set the kptbounds for FCC and Hexagonal BZ?, Chol-Jun Yu, 11/02/2006
- phonon dispersion using anaddb, PRASENJIT GHOSH, 11/02/2006
- Message not available
- Re: [abinit-forum] phonon dispersion using anaddb, PRASENJIT GHOSH, 11/03/2006
- Re: [abinit-forum] phonon dispersion using anaddb, Xavier Gonze, 11/03/2006
- Re: [abinit-forum] phonon dispersion using anaddb, PRASENJIT GHOSH, 11/03/2006
- Message not available
- Re: [abinit-forum] How to set the kptbounds for FCC and Hexagonal BZ?, Xavier Gonze, 11/04/2006
- phonon dispersion using anaddb, PRASENJIT GHOSH, 11/02/2006
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