Dear Samare,
You are performing 'scf' calculation for Ti-doped Fe2O3 under electric field. This gives only the electron's response to the field. If you are interested in ions response (and in fact the ion-electron response) , you may need to use 'relax'. Of course make sure to relax the zero field Ti-doped hematite first before you start electric field calculations. For plain PBE for Ti, you may end up with a metallic solution. Ti wants to be in oxidation state +4 and the leftover electron may (or may not) spread over the whole cell causing metallic solution. In this case of metallic solution, electric field calculations will not converge. You may check the state of the last electron by plotting DOS or visualizing the defect state in 3D. Also, the field is large. Add it gradually as I described in my previous post. I never used the pseudos you are using. But the ones here: https://www.materialscloud.org/discover/sssp/table/efficiency are usually very good. Although Fe pseudo is very computationally intensive. If you change the occupations to 'smearing' and add a tiny smearing (0.004 Ry), this can accelerate the convergence. Again this is after you make sure that the last electron in Ti-doped hematite is not leading to a metallic solution. Hope this helps Regards, Mostafa AUC
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