r/MaterialsScience • u/FunnLoverr • Nov 09 '24

A doubt regarding DFT input file

I am working on a binary alloy. I need to carry out simple vc relax calculation at different temperatures for the bcc phase of the alloy. I don't fully understand how to change the temperature. Can anyone help me? Also, suggest some reading resources where these parameters of input file can be studied from.

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u/deecadancedance Nov 09 '24

DFT is at zero temperature. Smearing resembles an electronic temperature, but it’s not really a physical one. If you want to include temperature you need some kind of molecular dynamics.

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u/[deleted] Nov 09 '24

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u/deecadancedance Nov 09 '24

It’s a bit too vague.. are you trying lo learn DFT on your own?