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

Vo, Trinh (388C) Trinh.Vo at jpl.nasa.gov
Thu Feb 16 00:16:34 CET 2012

Thank you very much, Layla.


From: Layla Martin-Samos <lmartinsamos at gmail.com<mailto:lmartinsamos at gmail.com>>
Date: Wed, 15 Feb 2012 01:49:34 -0800
To: JPL <Trinh.Vo at jpl.nasa.gov<mailto:Trinh.Vo at jpl.nasa.gov>>
Cc: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
Subject: Re: [Pw_forum] How to generatie all kpoints for the case ibrav=0

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 following:

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<mailto: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

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