*_What I did:_*
1) scf with pw.x
2) pp.in <http://pp.in> with pp.x
3) using a code to find the planar average electrostatic potential in
the z (vacuum) direction. As I could not figure out how to use the
average.x tool.
Which code, and what is wrong with average.x in your case?
4) identify the vacuum potential, which in my case is not zero (should
be zero as written in literature
https://doi.org/10.1016/j.ijhydene.2022.09.249).
It is not zero, it is taken to be zero, that's the entire point of this
calculation: to find the zero.
More specifically, when you do a calculation in periodic boundary
conditions, you set the zero so that the average of the local potentials
is zero, which is not the same as setting the vacuum (i.e. infinite
distance) potential to zero.
all the files are attached.
*_My question is that:_*
1) is my method correct ?
2) if yes then why is the vacuum potential non zero? What can I do to
make it zero ?
3) I am trying to find the vacuum potential so that I can calculate
work function and vbm cbm values with respect to vacuum potential for
photocatalytic application.
You found it, that is your zero
hth
Kindly help me. I have been stuck at this for a long time.
google drive link
<https://drive.google.com/drive/folders/1knK2PNlKFH26ri84sLJGKM2LVRN789BC?usp=sharing> .
I have attached all the files in the google drive link. If you can't
read it I'll send in whichever manner needed.
Ashley Cooper
Phd
Assam University Silchar
Assam, India
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing listus...@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
