Error in Projected DOS Atom Indices
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Hi,
I am performing DOS calculations on systems that include guest molecules (in this case, methanol) inside a framework. While the calculation finishes and produces a DOSS.DAT file that appears valid when plotted with crysplot, the output ends with an error.
This behavior is consistent across multiple systems involving different guest species, while pure framework-only calculations proceed without issue. It seems like the error might be related to the atom indices used for projected DOS when guest molecules are included. I have attached the input and output files below. Can you please help me with it?
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Hi Gryffindor,
In the properties input you submitted, the first value of the DOSS keyword is 4. However, you are requesting 5 projections. Could you try run the same calculation using 5?DOSS 5 400 500 900 1 12 0 -
Oh yes, right. My apologies. I did not notice this. Thank you Giacomo!
