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Author Topic: Query regarding PDOS analysis  (Read 2924 times)

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Offline UtpalLab123

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Query regarding PDOS analysis
« on: July 10, 2023, 08:09 »
I have performed a box calculations of fullerene band structure analysis and eigen state calculations suggests that the structure has a homo-lumo gap. However, I am not getting any states in pdos plot. Kindly help me to solve this issues.

Thinking you


With regards

Utpal

Dr. Utpal Sarkar
Associated professor
Department of physics
Assam University Silchar, India
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Offline Anders Blom

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Re: Query regarding PDOS analysis
« Reply #1 on: August 4, 2023, 19:48 »
An isolated molecule like this does not really have a band structure or DOS, but rather discrete energy levels, since it's not periodic. So the appropriate analysis is to look at the MolecularEnergySpectrum, not BandStructure and PDOS.
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