[QE-users] Can we calculate pressure from just relaxation result?

[Yeon, Jejoon]

Hello

I have some relaxation (not vc-relax) output files of the same unit cell, but with different volume.

I used fractional coordinates (= crystal coordinates) and just slightly modified the cell parameters to compress / expand the volume, to calculate potential energy at given fixed volume conditions.

I know vc-relax prints out pressure value, but it seems they are not in normal relaxation.

I thought that there will be pressure output in the QE output file, but I can't find any pressure or stress data in output file of relaxation.

Is there any analytical or other ways to calculate pressure (or pressure component of x, y, and z direction) of unit cell (thermodynamic pressure) from relaxation output file?

Or do I need to calculate using vc-relax again, to find the corresponding pressure for given fixed volume conditions?

Thanks
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