[Pw_forum] cann't get the LO-TO spliting using dynmat.x
sun jason
jasonsun98 at hotmail.com
Sat Aug 27 17:38:57 CEST 2005
Dear all,
follw example06, I calculate the phonon frequency of BN, I can get LO/TO
spliting using q2r.x + matdyn.x , the result at gamma point is like that:
============================================================
0.0000 0.0000 0.0001 1055.3982 1055.3982 1294.1370
============================================================
but I cann't get the LO mode when I use dynmat.x, the result is like this:
============================================================
0.0000 0.0000 0.0001 1055.3982 1055.3982 1055.3982
============================================================
my input file for dynmat.x is like that:
=====================================================
phonons of cubic BN at 0.0000000,0.0000000,0.0000000
&input
amass(1)=10.81100,
amass(2)=14.00674,
asr=.true.,
fildyn='bn.dynG',
filout='bn.out',
filmol='bn.molden'
&end
0.0000000,0.0000000,0.0000000
=====================================================
but someone had told me that both this two methods can be use to get LO/TO
spliting.
is it right?
why I cann't get the LO mode just use dynmat.x ?
any comment would be appreciated.
best regards,
==============================================
Jian Sun
Physics Dept. of Nanjing University
National Lab. of Solid State Microstructures
22 Hankou Road, Gulou District
Nanjing, Jiangsu Province
210093
China
==============================================
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