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

Lorenzo Paulatto Lorenzo.Paulatto at impmc.upmc.fr
Wed Feb 15 11:23:15 CET 2012

On Wed, 15 Feb 2012 08:37:12 +0100, Vo, Trinh (388C)  
<Trinh.Vo at jpl.nasa.gov> wrote:
> 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?

You can set-up a "fake" calculation for the system with nosym=.true. and  
noinv=.true. and run it for just a few seconds until the list of k-points  
is printed.  Then stop the calculation, copy and paste. You may need to  
set verbosity='high' if the number of k-points is very large.


Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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