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- From: lsl0426@yahoo.com
- To: forum@abinit.org
- Subject: [abinit-forum] Phonon frequencies of gamma ponint of cubic BN
- Date: Fri, 9 Jul 2004 14:20:59 +0200
Dear all,
I am trying to caluculate Phonon dispersion curve of bulk cubic boron nitride,
and got a differet result compared with the paper (PRB. v62 p8003).
The gamma point of my result is
Phonon frequencies in cm-1:
- 1.030878E+02 1.030879E+02 1.030879E+02 6.849660E+02 6.849660E+02
- 6.849660E+02 6.849660E+02 6.849660E+02 6.849661E+02 8.767864E+02
- 8.767864E+02 8.767864E+02 8.767865E+02 8.767865E+02 8.767865E+02
- 9.680494E+02 9.680494E+02 9.680494E+02 1.025045E+03 1.025045E+03
- 1.025045E+03 1.131268E+03 1.131268E+03 1.131268E+03
But of paper (PRB. v62 p8003) is
TO phonon frequency : 1061 cm-1
LO phonon frequency : 1280 cm-1
Anyone can give me some comments to improve my input files.
-------------------Here is my input files------------------------------------
ndtset 3
#Ground state calculation
kptopt1 1
tolvrs1 1.0d-18
iscf1 5
prtden1 1
#Response Function calculation : d/dk
rfelfd2 2
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-22
#Response Function calculation : electric field perturbation and phonons
rfphon3 1
rfatpol3 1 8
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 0.0
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-8
iscf3 5
#Common data
ngkpt 4 4 4
ecut 32
acell 6.834 6.834 6.834
chkprim 0
ixc 1
natom 8
nstep 80
ntypat 2
diemac 12.0
angdeg 90 90 90
typat 1 1 1 1 2 2 2 2
znucl 5 7
xred
0.000000 0.000000 0.000000
0.000000 0.500000 0.500000
0.500000 0.000000 0.500000
0.500000 0.500000 0.000000
0.250000 0.250000 0.250000
-0.250000 -0.250000 0.250000
-0.250000 0.250000 -0.250000
0.250000 -0.250000 -0.250000
- [abinit-forum] Phonon frequencies of gamma ponint of cubic BN, lsl0426, 07/09/2004
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