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.

Hi,

With CRYSTAL (from the PROPERTIES module actually) one can output the Hartree+EN potential in the all-electron case in 2D or 3D grids with POTM and POT3 keywords, respectively. In the latter case, the output is in .cube format. But I am afraid that currently there is no keyword to plot the XC part of the potential on a grid.

Hi Alessandro, thanks for the info! Much appreciated, Chris.

It was a great week! Let me share a group picture from the event:

QMMC2026_Volta_Redonda.jpeg