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- From: Vivek Ranjan <vranjan@uark.edu>
- To: forum@abinit.org
- Subject: IFC
- Date: Wed, 18 Jun 2003 22:21:29 -0500 (CDT)
Dear Abinit users,
I am trying to do a phonon calculation for a hexagonal system (P3
m 1 #156). I have ddb files at G, K, H, A, L and M q-points. I have merged
all the ddb files and now I want to get the phonon frequencies at
precisely these points (no points in between).
(1) I have used the following values :
brav = 1
ngqpt = 1 1 1
nqshft = 1
q1shft = 0.0 0.0 0.0
when I run the IFC code, it gives me negative values of frequency for the
two lowest phonons at all q-points.
(2) When I use ngqpt = 2 2 2, all of them become positive.
(3) When I try to get phonon frequencies at q-points between the above
described high symmetry points, the IFC demands more ddb files to be
generated at more q-points with ngqpt = 2 2 2.
Can anyone point out what is the mistake I am committing ? What
is the correct way to use IFC to get correct phonon frequencies for all
those high symmetry points and points between them ?
thanks in advance
Vivek
- IFC, Vivek Ranjan, 06/19/2003
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