<font size="4">Dear developers,</font><div><font size="4"> I am a user of Quantum Espresso and want to revise the code to add some new function on it. However, I have some puzzles with me.</font></div><div><font size="4"><span style="line-height: 21.6000003814697px;">I want to evaluate the elements of electron-phonon coupling matrix due to local potential. i.e. <f|dV_loc/dR|i>.</span></font></div><div><font size="4"><span style="line-height: 21.6000003814697px;">|i> is the initial state and |f> is the final one. I evaluate \sum {psic_f* psic_i dV_loc/dR } with finite differential method. The result is strange, so I want to clarify something detail:</span></font></div><div><font size="4"><span style="line-height: 21.6000003814697px;">1. I employed the Vrs in the SUBROUTINE electrons_scf(no_printou) after CALL interpolate_vrs, is it the correct V_local I should take?</span></font></div><div><font size="4"><span style="line-height: 21.6000003814697px;">2. I followed the algorithm in SUBROUTINE sum_band to evaluate (</span></font><span style="font-size: large; line-height: 21.6000003814697px;">psic_f* psic_i), </span><span style="font-size: large; line-height: 21.6000003814697px;">Can I directly mutiply </span><font size="4"><span style="line-height: 21.6000003814697px;">(</span></font><span style="font-size: large; line-height: 21.6000003814697px;">psic_f* psic_i) by Vloc when I had done the tranformations on the several grids?</span></div><div><span style="font-size: large; line-height: 21.6000003814697px;">3. How long is recommended for the finite differential displacement for one atom? I find the displacements about 0.01 Angstrom behaved no linear relations for dV_loc/dR, but 0.001 Angstrom did. However, I am afraid a too small displacement would be drown by the numerical noise.</span></div><div><span style="font-size: large; line-height: 21.6000003814697px;">4. Is there any advice on the calculation?</span></div><div><span style="font-size: large; line-height: 21.6000003814697px;"> Thank you for your consideration!</span></div><div><font size="4"><span style="line-height: 21.6000003814697px;">Kind regards!</span></font></div><div><font size="4"><span style="line-height: 21.6000003814697px;"><br></span></font></div><div><font size="4"><span style="line-height: 21.6000003814697px;">Ji-Qiang Li</span></font></div><div><font size="4"><span style="line-height: 21.6000003814697px;">Department of Physics, Fudan University</span></font></div><br><br>