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I want to calculate the formation energy of WS2 monolayer unit cell using VASP. I am wandering if you could show me the detailed calculation steps in VASP to do that for WS2 or any monolayer.

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I am not sure whether there is a special point about monolayer. The steps to calculate the formation energy are following (This is suitable for bulk materials):

  • Calculate the total energy of primitive monolayer WS2: $E$(WS2)
  • Calculate the total energy per atom for the lowest-energy configuration bulk S: $E$(S)
  • Calculate the total energy per atom for the lowest-energy configuration bulk W: $E$(W)
  • Estimate the formation energy: $$\Delta E_f=E(\text{WS2})-\dfrac{1}{3}E(\text{W})-\dfrac{2}{3}E(\text{S}).$$

Reference paper: https://www.sciencedirect.com/science/article/abs/pii/S0966979509000892

Hope it helps.

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  • $\begingroup$ I am wandering if you could just show me how calculate the total energy per atom for the lowest-energy configuration bulk "S and W". Should I do relaxation then SCF ? Which structure should I put for bother "S and W" ? Thanks in advance, and you were helpful as always. $\endgroup$
    – Chi Kou
    Feb 21, 2021 at 6:56
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    $\begingroup$ @ChiKou S: materialsproject.org/materials/mp-96 . W: materialsproject.org/materials/mp-91 $\endgroup$
    – Jack
    Feb 21, 2021 at 22:44

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