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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.
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