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This comment was hidden by Mukul (history)
Mukul (talkcontribs)

@Falaye75

Can you send me literature reference that you are pointing to?

Also please go to "Collaborate" tab and sahre your model with support@kogence.com and make support an admin user.

I will take a look. Thanks.

Falaye75 (talkcontribs)

@mukul

I read it some years ago and my lecture also said that we can use ibrav 0 for silicon band structure and still getting the same structure with that of ibav 2. I just did it but I got different band structures, however I did not know where the error emanated from that is why I posted it here for you to help

Mukul (talkcontribs)

@Falaye75, OK. Please create 2 different models on kogence for 2 cases. Run them o kogence. Make sure they are showing different results. Then share both those models using "Collaborate" tab with support@kogence.com and make support an admin user.

I will take a look. thanks.

Falaye75 (talkcontribs)

@mukul

I do not know how to do that

Mukul (talkcontribs)

@Falaye75, please look at demo video on front page:

https://kogence.com/app

Then look at step-by-step guide here:

Category:Quantum Espresso

Falaye75 (talkcontribs)

@mukul

I watched the video and some other things yet I could not get what I needed. Please

what is wrong with my input files for ibrav 0 both scf and band?

What makes ibrav 0 structure differ from ibrav 2 structure?

Ibrav 0 gives direct band gap while ibrav 2 gives indirect band gap. It is kwon that silicon has indirect band gap. What is responsible for this disparity?

You can try and run the program to know what I am talking about.

Thanks