Not getting bandstructure after completing the simulation

[hsuya]

I made a graphene armchair nanoribbon, 8 atoms wide. I optimized it geometrically. After optimization I used bandstructure script on it and I did not get any bandstructure file after completion of simulation.

[mlee]

Are you sure to save the bandstructure? And didn't you see the bandstructure object  on the labfloor? if it is the same name with configuration(hdf5), it will add on the same file name with different object ID.  You can check your log file to be sure the completion of bandstructure calculation.

[Petr Khomyakov]

I made a graphene armchair nanoribbon, 8 atoms wide. I optimized it geometrically. After optimization I used bandstructure script on it and I did not get any bandstructure file after completion of simulation.

It would be helpful to see your script and related log file. You can attach it to your post.

[hsuya]

It is showing this message
"MemoryError: Unable to allocate the required storage. This is probably caused by insufficient available memory."

[Petr Khomyakov]

You need a computer with more memory for this calculation.

[hsuya]

The configuration of my system is:-
1. Intel (R) Core (TM) i5-8500 CPU @ 3.00 GHz 3.00Ghz
2. 12 GB RAM
and windows 10 as an OS.
Can you please suggest what changes should I make?

[Petr Khomyakov]

As I said previously, it is hard to suggest anything without seeing your script and full log file.

[hsuya]

Please find the log file and the script file in the attachment.

[Petr Khomyakov]

It is not about band structure calculation. The job crashed before entering the SCF loop. You should consider reducing the number of k-point significantly, for 100 to 12, for example, and then check the converge. The same for wave function cut-off. Use something smaller first and increase it gradually to check the convergence of the band structure and total energy.

[hsuya]

Okay I'll try that