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Author Topic: negative phonon in phonon band structure  (Read 4429 times)

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Offline chethankumar_m

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negative phonon in phonon band structure
« on: October 18, 2016, 09:03 »
Hello
 I have calculated phonon band structure of graphene using classical potential but, in phonon band structure ZA band near Gamma position going negative. In reported result, it is positive only. how to solve this?
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Offline Petr Khomyakov

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Re: negative phonon in phonon band structure
« Reply #1 on: October 18, 2016, 10:48 »
Could you attach the python script related to this phonon calculation? Which 'reported result' do you refer to? Was this 'reported result' obtained with the same classical potential you have adopted in ATK Classical for carbon?
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Offline Julian Schneider

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Re: negative phonon in phonon band structure
« Reply #2 on: October 18, 2016, 12:04 »
We don't know the details of your system, but have you tried optimizing the configuration before calculating the phonon band structure?
That might remove the unstable modes ( which are, at least in my case, not at gamma ).
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Offline chethankumar_m

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Re: negative phonon in phonon band structure
« Reply #3 on: October 18, 2016, 16:50 »
Thank you
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Offline ams_nanolab

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Re: negative phonon in phonon band structure
« Reply #4 on: October 26, 2016, 18:25 »
It goes away with optimization. But keep in mind that you optimize with DFT first.
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Offline quantumtoday

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Re: negative phonon in phonon band structure
« Reply #5 on: February 3, 2017, 16:28 »
it seems very hard to remove negative bands if using the potential tersoff_C_2010 (even the structure was optimized). Did you succeed in using this potential?

My concern is that is there any rule when optimizing structures to be sure that negative bands will go away just by one or two times of optimization?
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