Hi Jayfe,
Maybe the initial distance between hydrogen and the surface is just
"bad"? Maybe reduce it a bit and see if this helps.
Another thing I noticed:
Do you really want an external electric field? Because the eamp is
nonzero...
Regards
Thomas
On 4/15/21 4:05 PM, Jayfe Anthony Abrea wrote:
Hello fellow QE users and developers,
I am new to Quantum Espresso and I am doing calculations on adsorption
energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I am not
sure of the QE version that I am using. I am trying to do optimization
on the hydrogen atom on the bimetallic slab (see attached input file).
I have already employed several tweakings since the calculations never
converged, such as:
- changed the mixing_mode to local-TF since it is suited for
inhomogeneous system like my slab system
- lowering the mixing_beta to 0.1
- changing the ecutrho, ecutwfc, and starting_magnetization to the
ones recommended by this website:
http://www.materialscloud.org/work/tools/qeinputgenerator
<http://www.materialscloud.org/work/tools/qeinputgenerator>
These tweakings are made based on what I have read so far in this
forum. After calculations, the slab-adsorbate system didn't achieve
convergence in optimization (as seen in attached pics on SCF and
accuracy). Manganese in my system seems to be problematic since when I
tried replacing Mn with other metals (e.g. Fe and Co in particular),
it reaches convergence and becomes optimized. I don't know now how to
resolve this issue. I am hoping that you have great insights to
address my plight.
I would really appreciate your help in this regard. Thank you!
Cheers,
Jayfe Anthony
Student
University of San Carlos
_______________________________________________
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
--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email: thomas.bru...@tu-dresden.de
_______________________________________________
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
