Query regarding COHP Calculation
-
Hello,
I am studying a particular Perovskite structure. I performed COHP calculation to understand the bond strength. As per the paper mentioned in the manual (PCCP,17,31023-31029 (2015) -"Integration of the COHP diagram is a measure of bond strength (in units of energy)).
But when I perform the COHP analysis and integrated till Fermi level, I am getting a positive value for the integrated COHP, that means the bond is unstable right ?, which is not possible since it is a very well experimentally observed structure. Attached below are the COHP and integrated COHP plot between oxygen and Ni atom within the considered unit cell.
Any suggestions ? I am attaching the input and COHP files from properties calculation.
Thanks in advance for your help !
Regards,
Rams -
Hi,
Can you check the COHP.dat file you uploaded? I tried to open it with CRYSPLOT but everything seems to be zero...?
-
Hi Prof. Erba,
Thanks for the reply. From the file, I could see there are value from energy " -7.9324E-01" (Line No: 81826). I could plot the data using Python, Xmgrace. With CRYSPLOT somehow the data loading is slow and my browser hangs so I am not able to check it. But definitely there is data.
I requested for COHP between Ni and three nearby oxygen. In the file there are 5 columns, so if I am not mistaken it corresponds to "Energy - Next three columns in the order I request - Final Column of DOS ?" (Because the last column data when plotted matches the DOS)
Thanks & Regards,
Rams
