The ABINIT Users Mailing List ( CLOSED )

[Steven Homolya <steven.homolya@spme.monash.edu.au>]

WANG Yuan Xu wrote:
> Dear Abinit all users,
> 
>   For parallel run abinit purpose, the number of k points must be the 
> multiple  of number of cpu. My supercomputer class is 16.
>   So if I want to to do k points parallel run, the k points must the  16, 
> 32 ....  I want to know how to get speical k points (such as 32, 64) in 
> abinit.
>    if I use kptopt =1 and ngkpt = 6 6 6, the k points is 18, the abinip can 
> not be run correctly.     
>    who can tell me ?
>       
> 

Use prtkpt=1, and then select the k point grid that best suits.

Note that nkpt does not have to be integral multiple of No. of CPUs. If
it is not you'll just get a warning because it's not the most optimal
combination of nkpt + N_CPUs, but ABinit will still run fine.

Steve