18:45, 20 июля 2020 г., Timrov Iurii <[email protected]>:
Dear Andrey,
The transferred momentum is specified in Cartesian coordinates, in units of 2*pi/a, where 'a' is the lattice parameter (please see q-e/TDDFPT/Doc/INPUT_EELS.txt).
> How to find suitable direction for transferred momentum
You can specify q = (q1, q2, q3) in any direction you want (e.g. check the Brillouin zone for your system, and see in particular which high-symmetry direction you have). Maybe you can check the literature, pick up some specific direction for a specific material, and try to reproduce the published result. This should give you an idea how it works.
Greetings,
Iurii
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Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
From: users <[email protected]> on behalf of Andrey Chibisov <[email protected]>
Sent: Sunday, July 19, 2020 8:50:38 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] How to find suitable direction for transferred momentum qi in turbo_eels.x codeDear colleagues,I try to calculate EELS spectra for graphene/hBN (two single layer).How to find suitable direction for transferred momentum qi in turbo_eels.x code for this system?I need to find acoustic plasmons modes--
Best regards,
Dr. Andrey Chibisov, Ph.D.Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computing Center of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov_______________________________________________
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Отправлено из мобильного приложения Яндекс.Почты
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