I did an optimization for a monolayer with GGA (550 eV ecut, 12 12 1 k-mesh) with ISIF=3 and IBRION=2.

My original POSCAR was:

5.2916193008         0.0000000000         0.0000000000
0.0000000000         5.2916193008         0.0000000000
0.0000000000         0.0000000000        20.0097122192

After optimization, my CONTACR is this:

 5.2753749526661906    0.0000000006352637    0.0000000700426255
-0.0000000006164817    5.2753749536648096   -0.0000000640637957
 0.0000002625200859   -0.0000002421078825   19.9912853387061134

You can see my lattice vectors (off-diagonal) has some non-zero values now and vacuum size is reduced a bit.

Do you think my CONTCAR is okay for further calculations, or should I worry about that?

NOTE: I did not fix any axis for the optimization.

  • 2
    $\begingroup$ For a 2D system, you can't use ISIF=3. $\endgroup$
    – Jack
    Aug 22 at 13:55

You used ISIF = 3, which tells VASP you want to relax the atomic positions and the cell shape/volume. It looks like the cell shape/volume has changed slightly during the relaxation process, as you noted. Based on this information, the input lattice constants yield a structure with higher energy than those in the converged CONTCAR. It seems like VASP is doing precisely what you asked it to do.

On a related note, if you have a monolayer with lots of vacuum in the $z$-dimension, it does not seem wise to relax all three lattice constants. You probably want to keep the vacuum dimension fixed.

  • $\begingroup$ Thanks, Sir for a prompt response. I have updated the question for an extended query. $\endgroup$
    – astha
    Aug 22 at 6:50
  • 2
    $\begingroup$ @astha I suggest you ask a new question if you have a new question. You can provide a link to this question there if you feel it's appropriate. $\endgroup$ Aug 22 at 13:07

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