Remove the O atoms, which are sticking out of the lower surface.
This makes the system inversion symmetric and more realistic.
Since you are now not stoichiometric anymore, eventually test with more
than 5 layers .
Am 25.06.2021 um 13:42 schrieb Dr. K. C. Bhamu:
Dear Prof. L. Marks,
Thanks for your suggestions. Yes, WO3 is an insulator.
I am facing the same issue for WC (SG: 187).
I have worked on Ni(OH)2 and ZnO surfaces and I did not face any
difficulties there. Ni(OH) surface is also polar.
For the present case, I do not have much choice. I was asked to provide
the absorbance of some molecules on the (100) surface of WO3. The
experimental group is not using any substrate/support for it.
I will read up on oxide surfaces.
Thank you very much,
Bhamu
On Fri, Jun 25, 2021 at 12:46 PM Laurence Marks
<laurence.ma...@gmail.com <mailto:laurence.ma...@gmail.com>> wrote:
N.B., your cell is polar, and you are not satisfying valence
neutrality or Pauling's rules. It will never occur in reality, and
any results you obtain with it will move science backwards.
Read up on oxide surfaces, much is known.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Fri, Jun 25, 2021, 01:59 Laurence Marks <laurence.ma...@gmail.com
<mailto:laurence.ma...@gmail.com>> wrote:
Did you check:
a) The BVS, to ensure that you do not have a GIGO surface?
b) Whether the system has a decent gap or not -- I believe WO3
should be an insulator.
c) Whether you are satisfying valence neutrality at the surface.
I expect you have a GIGO surface, 99.99% probability. You cannot
just create an oxide supercell and expect it to lead to a
realistic surface. Fixing layers won't help, and is flawed thinking.
GIGO.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Fri, Jun 25, 2021, 01:31 Dr. K. C. Bhamu <kcbham...@gmail.com
<mailto:kcbham...@gmail.com>> wrote:
Dear Wien2k Users,
I am trying to relax the WO3 surface structure (1x1x5 with
15 Ang vacuum). The bulk structure crystallizes in 221 SG.
Then I created the 1x1x5 layered structure and relaxed the
top two layers with the bottom three layers kept fixed.
I see after relaxation, the top layer detached from the
system (the W-O bond length increased from 1.9 to 2.3 Ang),
you can see from the PDF provided with this email.
I have tried with QE as well and the same problem I faced there.
I am wondering if someone has faced a similar experience and
would like to share his/her experience with me to tackle
this issue.
I have used a different strategy: with U, with U, with
dipole correction, without dipole correction, vacuum up
to 30Ang.
As the bulk system is a high symmetry system, is it the
reason due to the symmetry? If so then how one can handle it?
I am providing the required information here in the tar
file (PLEASE DOWNLOAD FROM HERE
<https://urldefense.com/v3/__https://we.tl/t-0vedkrUS54__;!!Dq0X2DkFhyF93HkjWTBQKhk!Day7KZQBXQaPn8HGxSpldvOiJzObtS73z_8I17izzlA5ZmuvSj27rMzSsjCo-bt6MCzNAQ$>).
I would appreciate it if someone shares their experience
with me.
Regards
Bhamu
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