[Pw_forum] question about neb.x input parameter
Dear all, In input file for neb.x of Quantum Espresso, there is a parameter called "nstep_path", which is described as number of ionic + electronic steps in the manual. Does the "electronic steps" means the scf iteration number limit? And does the "ionic steps" means the total steps the ions will be moved? What is physical meaning of their sum? For my system, the total atom number is 219, and I want to set 10 images between initial and final configuration (which differs by only few atoms' position), what value of "nstep_path" should I take? Could anyone be so kind to provide me a neb input file example? Thanks a lot! Yue Yu Ph. D student Department of Physics, University of Florida ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] question about FFT standard set by Quantum Espresso
Thank you so much! Yue ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] question about FFT standard set by Quantum Espresso
Dear all, I encountered a problem when trying add a extra term rho_extra(G) into hartree energy calculation (which is done by subroutine v_h in PW/src/v_of_rho.f90). Here rho(G) means density of charge in G space, which is generated from rho(r) by doing FFT. Thus, I need to transfer my known rho_extra(r) (extra charge distribution needed) to corresponding rho(G) by doing FFT with hand, the problem is, I have no idea with the standard of FFT set by Quantum Espresso. It is important to find how to properly get the rho(G) from rho(r) in the same way as QE do. For example, how does Quantum Espresso set the normalization factor for FFT in a supercelll with volume=V? (It could be put into rho (G) as 1/V, or into rho(r) as 1/V, or into both rho(g) and rho(r) as 1/sqrt(V)). I will appreciate if you can offer any help. Thanks a lot ! Best, Yue Yu Yue Yu Ph. D student Department of Physics, University of Florida ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
