The ABINIT Users Mailing List ( CLOSED )

[gvolo@physics.auth.gr]

Dear all,

I'm a new user of abinit and quite new to the first principles  
calculations, so please excuse me in advance.

After successfully compiling abinit and run some band structure  
calculations on various models, also succesfully, I tried to run some  
optics and followed the tutorial on optic. My goal is to get the  
imaginary part of the linear dielectric function for GaAs. I used the  
input file (the last one - for faster computation) provided in the  
tutorials to run abinip and tried a convergence study on ecut and  
kptgrd variables.
Then I run the optic executable using as input the files from the  
abinip runs, WFK and WF files. When I increase kptgrd more than  
16x16x16 in the abinip run and then run optic, I get an error from the  
optic:

toptic_1.sh: line 83: 24304 Segmentation fault      $PWD/optic  
<$PWD/toptic_2.files >&log_optic

where the script file is to handle all the file, run abinip and then optic.

For those calculations I'm using the grid infrastructure so the whole  
run is parallel and uses i.e. 12cpu's for abinip and then since optic  
(by my understanding) is a sequential run, runs on one of the cpu's  
the optic run. I have been told that this fault is probably due to  
insufficient memory, so i was thinking how can i run this job.

The abinip part is finishing successfully even with larger values of  
kptgrd, so is there a way to continue to the optic part differently?

Also is the use of the tetrahedron method for the kpoint sampling  
provided by abinit package ?

Thank you in advance,
GV