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phonon dispersion using anaddb


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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)



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