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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