[Pw_forum] Weird jump in phonon dispersion at Gamma point
Yao Yao
yao.yao at unsw.edu.au
Fri Nov 9 01:14:39 CET 2012
Dear All,
I calculated a orthorhombic cell with alternating AlSb/InAs mono {110} atom
layers with QE 4.3.2. I noticed that my phonon dispersion results were with
steps at Gamma point for some optical branches. Looks you will get different
frequency at Gamma when you approach Gamma from different direction (X->Gamma,
Y->Gamma and Z->Gamma). One picture showing this is uploaded to
http://www.picvalley.net/v.php?p=u/2753/176658145760478725413524194617CoVRtxOq5iqZ20Wa3iK.PNG
Looks this is similar to the problem reported here
http://www.democritos.it/pipermail/pw_forum/2009-June/013250.html
But seems that problem has been solved according to the following email. Is
this another problem in q2r or matdyn?
The cell was optimised to
ATOMIC_POSITIONS alat
Al -0.025264682 0.000000000 0.000000000
In 0.700737593 0.479363399 0.476965330
Sb 0.322108083 0.479363399 0.000000000
As 1.029274264 0.000000000 0.476965330
CELL_PARAMETERS
1.351237 0.000000 0.000000
0.000000 0.958727 0.000000
0.000000 0.000000 0.953931
Thank you very much.
Regards,
Yao
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