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/[email protected]/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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