[QE-users] vc-relax at certain pressure for 2D material embedded in vaccum

[Fischer, Franz]

Hi,

I want to simulate the structural changes of a TMD monolayer with respect to external pressure.
I saw the press keyword in the &CELL card and now I am wondering if this approach is valid in the case of two-dimensional (2D) materials, where a large portion of my simulation cell accounts for the vacuum distance to suppress the spurious interaction of out-of-plane images. Furthermore, I am using cell_dofree    = ‘2Dxy’ to keep the vacuum distant constant.
Could you elaborate a tiny bit on how this simulation is performed and what the limitations are with respect to my 2D system?

Best,
Franz

---------------------------------------------------------
MSc. Franz Fischer
Universität Hamburg
HARBOR, Geb. 610
Luruper Chaussee 149
D-22761 Hamburg
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