QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: UtpalLab123 on July 10, 2023, 08:09

Title: Query regarding PDOS analysis
Post by: UtpalLab123 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

Title: Re: Query regarding PDOS analysis
Post by: Anders Blom 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.