If you want to have the pressure you need to set tstress=.true. in the
control namelist
regards
On 9/17/19 2:14 AM, Yeon, Jejoon wrote:
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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
