[QE-users] gamma points calculation

[Nicola Marzari]

For intermediate sizes I tend to use the Baldereschi point ¼ ¼ ¼ and nosym .true. - unhortodox, breaks symmetry, wfc are complex, but almost as accurate as 2 2 2 1 1 1 at ¼ of the cost.

nicola

Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact

> On 15 Sep 2022, at 23:48, naval singh via users <users at lists.quantum-espresso.org> wrote:
> 
> 
> Dear all,
> i have been using quantum espresso for some time and using k points i came across a paper where a researcher used gamma points calculation owing to the size of the cell, i wanted to know when should one use the gamma k points caclculations
>  
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220915/61dbd17c/attachment.html>