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 <[email protected]> on behalf of Masum
Alihosseini <[email protected]>
Sent: Friday, October 11, 2019 11:34:00 PM
To: [email protected]
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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