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I want to calculate the formation energy of $\ce{Mg2Si}$ using VASP. What should be the initial steps to perform this run? What INCAR tags are required? Any help would be appreciated. Thanks!

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  • $\begingroup$ +1 But please take a look at the edits I made, especially the tags that I added and the $\ce{ }$ that I used for the formatting of your chemical formula. $\endgroup$ Mar 8 at 15:54
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    $\begingroup$ @NikeDattani Thanks for editing my question and make it more clear $\endgroup$
    – Shalini
    Mar 8 at 16:56
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If your structure is relaxed. The total energy can be calculated with a self-consistent calculation.

An INCAR template you may refer to:

System:
ISTART=0 
ICHARG=2  
ENCUT=500   
EDIFF=1E-6    
NELM=300  
ISMEAR=0   
SIGMA=0.05       
IALGO=38    

##Spin-related
#ISPIN=2  
#MAGMOM=17*0        
#LSORBIT=.TRUE.      
#SAXIS= 0 0 1     
#ISYM=0   

##Output:
LCHARG=.TRUE.
LWAVE=.TRUE.  

PS: For the formation energy calculation, you need to find the lowest-energy configuration of bulk Mg and Si.

And this post also may helpful: How to calculate the formation energy of a monolayer using VASP?

Hope it helps.

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  • $\begingroup$ Hi Thank you so much for reply . Could you please tell should I take primitive cell for finding lowest ground state energy or conventional cell for Mg2Si , Mg, Si ? I am following one question asked here only where formation energy is calculated for MgCu2 where user take conventional cell of 24 atoms . $\endgroup$
    – Shalini
    Mar 9 at 11:33
  • $\begingroup$ Technically, it doesn't matter. Just check the formula of formation energy, we often use the eV/atom as the unit. $\endgroup$
    – Jack
    Mar 9 at 11:37

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