[Pw_forum] How to generatie all kpoints for the case ibrav=0

Layla Martin-Samos lmartinsamos at gmail.com
Wed Feb 15 10:49:34 CET 2012

Dear Trinh, ibrav=0 mean no sym, or you use the automatic way of defining
the kpoint grid
K_POINTS automatic
nkx nky nkz shiftx shifty shiftz

or if you can just write by hand a uniform kpoint grid (Monkhorst-Pack), as

integer :: ikz, iky, ikx, nk
real :: weight
real :: shiftx, shifty, shiftz

read(*,*) nkx, nky, nkz, shiftx, shifty, shiftz

write(*,*) nk
do ikz=1,nkz
do iky=1,nky
do ikx=1,nkx

write(*,"(4f15.9)") (real(ikx)-real(1.0)+shiftx)/real(nkx),
(real(iky)-real(1.0)+shifty)/real(nky), &
           (real(ikz)-real(1.0)+shiftz)/real(nkz), weight


the program uses crystal coordinates. So from the output in the pwscf input
file you should write

K_POINTS crystal



2012/2/15 Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov>

> Dear All,
> I run a scf calculation for a system, which is base center orthorhombic,
> (space group #36).   In the output file,  I obtained a list of kpoits in
> irreducible BZ.  For ibrav > 0, I can use  "kpoint.x" to generate the whole
> kpoint list in the BZ.  For the case ibrav=0, is there a way that I can
> obtain something similar?
> Thank you very much,
> Trinh Vo
> Computing group
> JPL/CalTech
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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