[QE-users] Phonon dispersion plot with ASR tag 'simple' and 'crystal'

[Zimmi Singh]

Dear Developers and users,

I am calculating the transport properties of transition metal
dichalcogenides as a function of deformation. The phonon dispersion plot
shows negative and positive frequencies for different ASR(crystal or simple
tag in matdyn.x calculations). Here, we are using the acoustic sum rule
(ASR) to remove spurious negative frequency at gamma.

The attached plots are for a strained structure, where I used DFPT for
plotting phonon dispersion. In the left figure, I used the 'simple' tag for
ASR in matdyn.x and 'crystal' in right.

There are significant differences in the two plots. Could anyone help me in
selecting the correct ASR tag phonon calculations?
-- 
*Best Regards*
Zimmi Singh

*Research_Scholar *


*Department of Metallurgical and Materials Engineering Indian Institute of
Technology, Kharagpur Kharagpur, India*
*Mob No. 9935804727*
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