On Tue, Sep 15, 2020 at 3:56 PM Nicola Marzari <[email protected]> wrote: > > On 15/09/2020 09:47, Hongyi Zhao wrote: > > Hi, > > > > I try to figure out the Fermi level determination algorithm in q-e but > > still not so clear on the procedure implemented currently. > > > > Any hints for this question? > > > > bisection method
I searched the git local repo of q-e and find several results relevant to 'bisection method': q-e.git$ egrep -inR 'bisection method' . ./CPV/src/efermi.f90:147:! chosen to be the robust bisection method (from Numerical ./EPW/src/utilities.f90:603: !! Energy of the current Fermi level for the bisection method ./EPW/src/utilities.f90:605: !! Energy lower bound for the bisection method ./EPW/src/utilities.f90:607: !! Energy upper bound for the bisection method ./EPW/src/utilities.f90:709: ! Use bisection method ./EPW/src/utilities.f90:777: ! Use bisection method ./EPW/src/utilities.f90:827: ! Use bisection method ./PW/src/efermig.f90:70: ! ... Bisection method ./PW/src/efermit.f90:74: ! Bisection method ./PW/src/tetra.f90:763: !! Calculate Fermi energy by using bisection method. ./PW/src/tetra.f90:798: ! Bisection method ./PP/simple_transport/src/ef.f90:140: ! Compute efermi using the bisection method Are the algorithms appeared in these source code files exactly equivalent or not? If they are exactly equivalent, why not create a common function/library for this purpose? Regards, HY > > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project -- Hongyi Zhao <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
