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Hello everyone,

I am running MD calculation using NVT ensemble. In my system H2 is adsorbed on graphene layer. I am running MD simulation at TEBEG=TEEND=77K.
I want to read the pressure of the H2 gas during MD run. Is is possible to get directly from OUTCAR file or I need to do some calculation using some parameter output from OUTCAR?

Below is my INCAR file I am using for this simulation.


PREC = Normal ! standard precision
ENMAX = 400 ! cutoff should be set manually
ISMEAR = 0 ; SIGMA = 0.1
ISYM = 0 ! strongly recommended for MD
LREAL = A
IBRION = 0 ! molecular dynamics
NSW = 200 ! 200 steps
GGA = OR
LVDW= .TRUE.
IVDW = 1
VDW_RADIUS = 50.00 ! (default 30.0)
VDW_S6 = 0.75 ! (default 0.75)
VDW_SR = 1.00 ! (default 20.0)
ADDGRID = .TRUE.
LVDWSCS = .TRUE.
POTIM = 1 ! timestep 1 fs
MDALGO = 2 !NVT with Nose Hoover thermostat
SMASS = 0 ! Nose Hoover thermostat
TEBEG = 77 ; TEEND = 77 ! temperature
LWAVE = .FALSE.
LCHARG = .FALSE.

Thanking you,
Sahida

Do you mean a graphene sheet embedded in bulk H2?

I think you may want to rethink your question if you only have H2 adsorbed on the sheet. It's not clear how one might define a pressure in such a case.