[QE-users] a problem related to the electric field calculations

[Mostafa Youssef]

Dear Rostami,

As I explained in a recent thread, the raw dipole printed out by pw.x is
not meaningful. One needs to post-process the results. Please see here:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg39910.html

Few other observations:
1- Your k-points mesh does not look consistent with neither the hexagonal
cell of hematite nor the trigonal one.  [I assume you study alpha Fe2O3 and
not the gamma phase)
2-  I would apply the field gradually. Meaning start with a smaller value,
say 0.00001 a.u., relax, and take the resulting structure and apply a
higher field , 0.00002 a.u. and so on. Usually this works well for
defective systems.
3- From my experience nberrycyc = 1 or 2 is enough.
4- If you provide an input file, we can help more.

This paper and its supplemental materials can be helpful.

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.119.126002



Regards,
Mostafa
AUC
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