Hi I am having doubt on plotting band structure using gaussian. I have gaussian output with #p b3lyp/6-31g* PBC=NKPoint=12 FMM=print iop(5/13=1,5/33=1) iop(5/181=10,5/184=194) iop(5/103=-1) as keyword. can this output file be used to plot and structure and whether it can be plotted using gauss view or chemcraft ? and how to plot the band structure?
hi chaithanya varma thank you for suggesting the link but it has the steps to view other outputs such as freq,nmr,vcd,contour, etc but I can't find the answer for plotting band structure. is it possible to plot using gauss view?
You cannot directly plot the band structure, but extract the energy values at different k's by specifying respective IOP.
Anithaa vs, I had the same question some time ago, and just find the answer.
As Sunil Patil mention above, you need to extract the energy values and create an NXY block of data that can be plotted with excel, grace, origin, etc. Thus, I create a script in awk to do this, which can modified for your special purposes, depending on the k-points that you need
thank you desmond but can you tell how to get energy values for k-points? is there any keyword in gaussian or the keywords used is sufficient?
Hi everyone, I am also facing the same problem means "extracting the energy values at different k's" . Please suggest. thanks
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