[QE-users] qi in turbo_eels

[Timrov Iurii]

Dear Masume,


In example 14 you have:

   q1 = 0.621,
   q2 = 0.000,
   q3 = 0.000


This means that the transferred momentum is q = 2*pi/a0 (0.621, 0.000, 0.000). Since a0 = 7.60 (Bohr), then: q = (0.51, 0, 0) in units of Bohr^{-1}.


HTH


Iurii


--
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
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Masum Alihosseini <masumalihosseini at gmail.com>
Sent: Friday, October 11, 2019 11:34:00 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] qi in turbo_eels

Hi

I am confusing about choosing qi in turbo_eels. As I read the input manual, qi means 2pi/a0 but in the examples (14 to 18) qi has different value that I cant understand how to write it.

What should I do?

Best regards

Masume Alihosseini

University of Zanjan


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