[QE-users] tstress and electric field

[Timon Moško]

Hello everyone,

I have a problem regarding calculation of stress tensor and pressure for a monolayer in the presence of electric field (resp. dipole correction).
I am trying to do vc-relax calculation (cell_dofree='2Dxy') of NbSi2N4-TaSi2N4 heterostructure (regarding those monolayers independently, they have very close lattice constant).
The problem is that if I merge them into heterostructure, I observe big negative pressure in z direction with very forces and energy already satisfying their tresholds.
My first guess for such behaviour was related to the dipole moment between periodic images of the system in z direction, so I tried to add dipole correction to test this hypothesis.

However, despite I specify 'tstress=.true.', I can't see any information about pressure or stress in output file. In data-file-schema.xml there is one block related to stress, which seems to be stress calculated in the last step (scf) of vc-relax calculation, but nothing more. For vc relax without electric field I can see there stress tesnor after each relax step.

Is this expected behaviour of the code or do I miss something?
I attach files with electric field.
Thanks a lot
Timon
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