The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@cea.fr>]

Indeed, I recently implemented the parallelisation over k-point in the 
KSS generation. This is available in Abinit 5.6.x.
It's working fine on my computer, but I had some reports that the 
implementation was buggy...
So use it at your own risk! And please report your input and output 
files, in case you find a problem.
Good luck.

Fabien



ธนูสิทธิ์ บุรินทร์ประโคน wrote:
> Dear Fabien
>
> I wonder if  the KSS file generation using the "old" parallelisation 
> over k-points has been implemented in Abinit version 5.6.x? Could you 
> please confirm this? (I currently use Abinit version 5.4.4 in 
> which the KSS gen doesn't work with paralelisation over k-point.)
>
> Thank you.
>
> Regards,
> Thanusit Burinprakhon
>
>
>
> */On October 5, 2008 4:36:03 PM ICT, "BRUNEVAL Fabien 201177" 
> <fabien.bruneval@cea.fr> wrote:/*
>
>     Dear Tieyu,
>
>     Good that you could reproduce the published numbers!
>     You should know that, by now, the production of KSS files is not
>     compatible with the parallelism over bands and FFTs.
>     In principle, you can generate the KSS file using only the "old"
>     parallelisation over k-points. So I would advise to remove from
>     your input file all the keywords related to fft_opt_lob, nbdblock
>     etc...
>
>     By the way, your k-point grid is not regular? or your supercell is
>     not cubic?
>
>     Bye.
>
>     Fabien
>
>
>
>     -------- Message d'origine--------
>     De: mailoliver@163.com [mailto:mailoliver@163.com]
>     Date: dim. 10/5/2008 11:15
>     À: forum@abinit.org
>     Objet : [abinit-forum] parallel calculation for GWA
>
>     Dear all:
>
>     I try to repeat the GWA results of beta-SiC in PRB 78, 085125
>     (2008). I can get
>     the similar results for the system, which include only two atoms.
>     But when I
>     try to run supercell with 64 atoms, I could not get KSS file. I
>     find the
>     processes are static. Is the file too large, and ifort could not
>     write it? Or
>     maybe I make som mistakes.
>
>     Best,
>
>
>     Tieyu
>
>     I compile abinit-5.6.0 with mpich-ifort.9.0, and run abinip with 8
>     processors.
>
>
>     my input file:
>     *******************************************
>     ndtset 3
>
>     # Dataset1: usual self-consistent ground-state calculation
>     # Definition of the k-point grid
>     kptopt1 1 # Option for the automatic generation of k points,
>     ngkpt1 8 8 1
>     nshiftk1 1
>     shiftk1 0. 0. 0. # These shifts will be the same for all grids
>     # Definition of the SCF procedure
>     toldfe1 1.0d-6 # Will stop when this tolerance is achieved on
>     total energy
>     prtden1 1 # Print out density
>
>     # Dataset2: calculation of kss file
>     # Definition of k-points
>     kptopt2 0 # K-points will be provided
>     nkpt2 1 # Take only 1 k-point:
>     kpt2 0.0 0.0 0.0 # the Gamma point
>     istwfk2 1 # Option needed for special k-points like Gamma
>     # Definition of the SCF procedure
>     iscf2 -2 # Non self-consistent calculation
>     getden2 1 # Read previous density file
>     tolwfr2 1.0d-16 # Still get it converged
>     nband2 280
>
>     # Definition of parameters for the calculation of the kss file
>     nbandkss2 480 # Number of bands in KSS file (the maximum possible)
>     wfoptalg2 4
>     nbdblock2 8
>     fft_opt_lob2 2
>     fftalg2 401
>
>     # Dataset3: Calculation of the screening (epsilon^-1 matrix)
>     optdriver3 3
>     getkss3 -1
>     nband3 480
>     ecutwfn3 3.6
>     ecuteps3 6.0
>     ppmfrq3 16.7 eV
>     gwpara3 2
>     .........