Optic response calculation failing for higher ngkpt

Running Abinit Response calculations
1

Dear abinitian,

Can some one help me to find out the issue with optical response calculation using higher ngkpt value?

I use the same input file for two different ngkpt and it works with ngkpt=8 8 8, but not with ngkpt=12 12 12.

For ngkpt=12 12 12, it shops at dataset 4.

I am using 6 cores, abinit version 9.8.3. Here I attach the two log files. Error message is not clear to me.

log888.log (659.4 KB)
log-121212.log (489.3 KB)

Thanks,
Rajesh

2

Hi Rajesh,

indeed the error you get is quite generic, looks like abinit was killed by the OS. From experience, response function calculations can be quite demanding in memory. The higher the k grid, the higher the requirements are. Are you able to monitor the amount of RAM consumed by the application?

FĂ©lix

3

Dear Felix,

It takes up almost all the RAM of 8 GB. I am running under VMware workstation hosted by windows11.

BTW, it turned out to be a problem with symmetry. I used chksymbreak 0 and shiftk 0.0 0.0 0.0. It works now with ngkpt 12 12 12. I am not sure which one did the trick, is it chksymbreak or shiftk!

Best regards,
Rajesh

4

Hello again Rajesh,

could you run with one or the other flag to check? In principle both could reduce the memory used. Chksymbreak should do nothing but allow the code to run with broken symmetries (so if it ran before it would not change the code flow). shift 0 0 0 is my favorite for symmetry reasons, but it should at “worst” make the nkpt decrease. Did it do so?

best

Matthieu

1 Like
5

PS: You are also running a ferrite without spin polarization…

In passing, with later versions of abinit, you can run wfk_task (see the variable doc) to get the corresponding dipole matrix element files for optic, instead of the slightly artificial ddk+nstep=1.

1 Like