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Q: How can I perform a cell shape relaxation in a specified direction using VASP?

Jaafar MehrezAccording 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?...

 
15 hours later…
17:51
Saving Sloshy some work.

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