Error_scf_

[callas7]

Hello Prof. Nguyen,
Thank you for the code (QERaman). It is very helpful. I tried to run the calculation for a nanotube system, but I got the following error.

scf.docx
output_scf.docx

[nguyen-group]

Hi,

If you used a, b, c in input scf.in, you should not use ibrav =0 and CELL_PARAMETERS.
I suggest removing the CELL_PARAMETERS block and changing ibrav = 8.

Best,
Nguyen

[callas7]

I used CELL_PARAMETTERS block after relaxing my system. Won't it affect the relaxation of the system dear professor?

[callas7]

I made the changed you told me Professor, I still face the same error

[nguyen-group]

Hi, could you remove "assume_isolated = '2D'" in scf.in too, it is for only 2D system, but your system is 1D.

Best,
Nguyen