Hi Filippo,
Thank you for jump in to help!
Glad to hear it works on your end. I did expect it to work as following the manual.

Here's the input glycine.d12 and output glycine.out files.
Uploading fort.7 file is not allowed here. It has two lines in it:

ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED

And there is a warning from the system as:

forrtl: warning (496): BACKSPACE is a no-op on a terminal device

This run was tested with slurm on 1 core on a 48-core machine with such commands:

#SBATCH --nodes=1 #SBATCH --ntasks=1 export OMP_STACKSIZE=16M export OMP_NUM_THREADS=1 mpirun -np 1 MPPcrystalOMP < glycine.d12 > glycine.out

Since it worked on your end but not mine, I'm afraid it is because something was missing in the building. Is there any clue come to your mind?

Thanks,
Peng

Dear Silvia, thank you very much for your help. Using the EXTERNAL and the .gui file solved my problem

aerba Thank you for your response, it has been very helpful. Best regards

Excellent, thank you for the quick feedback.

Hi Giacomo
Now that you pointed that out... I can see that my launch script was at fault indeed. I wasn't actually passing the correct file name to the launch script. It is running well now, thanks a lot!
C.

Hi Lorenzo,

It is quite non-intuitive, but it works properly. Thank you very much.

Best regards,
Leszek

Also, is there a way to restart calculations since I want to run for a series of increasing temperatures?

Thankyou so much for your guidance. I will try!

I honestly don't know, because when I tried to use your .f34 with the input you provided the FREQCALC was starting without any issue.

Hi Aleks, that's very helpful, thank you! I'll try that on my cells, cheers,

C.

Okay, so then I need to sort the values manually according to convention. Thank you!

Thank you very much for your attention to this issue! I'm glad it's not my understanding that's wrong. I've already begun implementing your proposed approach.

Thank you!

To generate a supercell of a nanotube, you should first build the supercell of the slab and then generate the nanotube (without applying the supercell). In this case, you should adjust (n,m) according to the desired diameter.

Yes Aleks that's what I meant. But I see now convergence with k points thank you

I see, thank you

Thank you so much!

​Dear Prof. Erba,

Thank you for your clear explanation.