eascrizzi Thank you for your help.

eascrizzi said in VBM and CBM position in HSE06 calculation:

lot the band structure to see the correct value of the gap.

Thank you for your reply.
So, for semiconductors, LEVELSHIFT should not be added?

Best regards,
Masoud

Dear Admin,
I hope this message finds you well.
I did an HSE06 calculation to find the band gap in a 2D material.
I got the value of 1.4 eV for the band gap, but VBM and CBM positions are not correct in the output of CRYSTAL:
TOP OF VALENCE BANDS - BAND 15; K 1; EIG -8.7684392E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 16; K 48; EIG -2.2555491E-01 AU
Can you help me solving this problem in this case?
I have attached the input and output files.INPUT.d12 output.out

Thank you in advance,
Masoud

Dear Colleagues,

I am trying to compute the total COHP for a system containing 20 atoms, including four different elements. Although I have included all bonds in the input file, the output file appears to contain DOS instead of COHP.

I have attached both the input and output files for reference. I would greatly appreciate any guidance on how to obtain the correct COHP for my system.

Best regards,
Masoud
COHP.DAT INPUT.d12

Hi,
Thank you very much for your reply!

Best regards,
Masoud

Dear Colleagues,
I hope you're doing well.
I have a question regarding an error I encountered in my calculations using CRYSTAL17 and would appreciate your help.

I attempted to apply an external electric field in the 0-0-1 direction to a bulk structure using the following keywords in my input file:

FIELD
0.00194467
0 0 1

However, I received a syntax error. Please see the attached input input and output files.

Previously, I successfully applied an external electric field to 2D nanostructures using the "FIELDCON" keyword without any issues. However, I encountered this error when working with bulk structures.
I would be grateful for any guidance you can provide.

Best regard,
Masoud