I think 4x4x4 is not directly related to the q-point grid, but to the maximum size of the supercell (if you want to build a supercell with force constants computed in the unit cell. It was used once upon a time in GaAs/AlAs heterostructure, I think)
Paolo On Tue, Nov 15, 2016 at 9:00 AM, Antoine JAY <[email protected]> wrote: > Dear community and developers, > > Looking at the code of qe_6.0 > > I am wondering why in PHonon/PH/matdyn.f90 > subroutine q_gen > > the values nr1, nr2 and nr4 are fixed to be 4: > INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4 > > whereas they should be fixed as nr1=nq1, nr2=nq2, and nr3=nq3. > as done by the first call of read_ifc_param(nr1, nr2, nr3). > > Is there a physical meaning? > Is this subroutine right if someone don't whant a 4^3 q-mesh? > > Antoine Jay > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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