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["BRUNEVAL Fabien 201177" <fabien.bruneval@cea.fr>]

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
.........

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