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?

Félix

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