Dear Akhil,
First you need to decide |q| and the direction of q. Say you want q = 0.15
A^{-1} along [100] for diamond. Then you need to specify it as q = (2*pi/a)
(q1, q2, q3), where a is the lattice parameter in A. By doing some math you can
easily determine the values of q1, q2, and q3.
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-boun...@lists.quantum-espresso.org> on behalf of Akhil
g.nair via users <users@lists.quantum-espresso.org>
Sent: Tuesday, September 5, 2023 7:12:47 AM
To: Quantum ESPRESSO Users Forum
Subject: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x
Dear Sir/Madam,
Please help me decide how we should fix the q1, q2, and q3 of the transferred
momentum Q while using turbo_eels.x? I know that it should be in units of
2pi/a. So, in that case, whether q1 = 2pi/a, q2 = 2pi/b, and q3 = 2pi/c? And a,
b, and c should be angstroms or alat units???
Regards
Akhil
HBNI, India
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