5
$\begingroup$

According to VASP manual, the ISIF tag determines whether the stress tensor is calculated and which ionic degrees of freedom are varied.

Suppose that I want to relax the cell shape in specific direction (x, y, or z) and keep it fixed in the other two directions, is it possible to do that in VASP? and what are the required tags to perform such relaxation?

$\endgroup$

1 Answer 1

5
$\begingroup$

As of July 2023 at least, VASP doesn't have such a functionality (see this post). I know of two options (I've used the first one frequently when relaxing slab structures while keeping the vacuum axis fixed).

  1. Use the following patch to add the functionality of fixing specific lattice vector components.

  2. Use the ASE (atomic simulation environment) VASP calculator for the relaxation and use a filter to specify how the lattice is relaxed.

$\endgroup$
1
  • 1
    $\begingroup$ Thank you! I will try the first route as you have already tried that. $\endgroup$ Dec 9, 2023 at 3:54

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .