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

Vo, Trinh (388C) Trinh.Vo at jpl.nasa.gov
Thu Feb 16 00:17:44 CET 2012

Dear Paulatto,

Thank you very much,



On 2/15/12 2:23 AM, "Lorenzo Paulatto" <Lorenzo.Paulatto at impmc.upmc.fr>

>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
>> (space group #36).   In the output file,  I obtained a list of kpoits
>> 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
>Pw_forum mailing list
>Pw_forum at pwscf.org

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