[QE-users] gamma points calculation

[naval singh]

 thank you 
    On Friday, 16 September, 2022 at 09:43:22 am GMT+1, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:  
 
 
You should use gamma-only (which is less greedy for memory and faster  
than any other option) when

1) your system isn't really periodic and does not show bandlike  
dispersion in k (e.g., an isolated molecule or a cluster in a large  
periodic box).

2) your system is not a unit cell and it is so large that the band  
structure in the (tiny) Brillouin zone is practically all refolded  
into gamma. In this case you should usually check the convergence of  
total energy/forces with respect to k points to stay on the safe side.

HTH
Giuseppe

Quoting naval singh via users <users at lists.quantum-espresso.org>:

> 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 



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>

_______________________________________________
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/20220916/7f293bee/attachment.html>