How is the calculating for HOMO and LUMO

Queries about input and output files, running specific calculations, etc.


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Won, J.S
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How is the calculating for HOMO and LUMO

#1 Post by Won, J.S » Tue Dec 08, 2015 2:26 am

Excuse me

I won't method for caculating the HOMO and LUMO plot

As far as I know, add "LORBIT=11" and "ISPIN=1" to INCAR

and, I checked in PORCAR

However I don't distinguish between HOMO and LUMO

I wont everyone help

Thank you
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satish2414
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Re: How is the calculating for HOMO and LUMO

#2 Post by satish2414 » Thu Dec 17, 2015 5:57 pm

May be you can look at the following slides

https://www.vasp.at/vasp-workshop/slides/handsonII.pdf
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