Author Topic: projection of phonon DOS  (Read 47 times)

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Offline Roc2019

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projection of phonon DOS
« on: June 28, 2020, 14:17 »
Dear Sir,

How to obtian the phonon DOS projection on each atom?

Thanks.

Online Troels-Markussen

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Re: projection of phonon DOS
« Reply #1 on: July 3, 2020, 17:02 »
Hi,

Projections for phonon calculations are not yet implemented in QuantumATK.

However, it might be possible for you to do it yourself. I have attached a script, which calculates the total DOS and projected DOS on a single atom. First run "Si-FF.py" and the "projected_phonon_dos.py", which calculates the total DOS and the DOS projected on the first atom. You can generalize the script to multiple projections.

Regards,
Troels

Offline Roc2019

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Re: projection of phonon DOS
« Reply #2 on: July 4, 2020, 06:15 »
Thank you Dr. Markussen .  It is great.   However, how to print the data., such as the list of   E, TDOS, PDOS.    Thank you so much. 

Online Troels-Markussen

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Re: projection of phonon DOS
« Reply #3 on: Today at 09:28 »
Just use print(energies) or print(dos)