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Does anybody have experience in electric field calculations using VASP? I gave the electric field to an already relaxed structure and it shows electronic self consistency is not achieved. I even tried NELM=300 but still the ground state energy has not been converged.

If I use the ISIF tag along with the electric field tag, the calculations end abruptly and show an error. Is there anything else we can do? Would it be right if I take the CONTCAR after giving the electric field and relax it again using ISIF tags?

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  • $\begingroup$ I tried some. I also find for many cases, jobs do not get convergent. The electric field might show the vivid change for some perfect structures but somehow does not show any effect on their defect structures. I think dipole correction may be problematic. VASP admin wrote it is possible for relaxation vasp.at/forum/viewtopic.php?t=17390. You may post a question in the VASP forum. $\endgroup$
    – Binh Thien
    Jul 14, 2022 at 13:02
  • $\begingroup$ Thanks @BinhThien. I used only EFIELD, LDIPOL and IDIPOL tags. How to choose the value of DIPOL and EFIELD_PEAD? I am trying to find the effect of electric field on a 2D metallic structure. As you said, i will also try posting it in the forum $\endgroup$
    – Karthik HJ
    Jul 18, 2022 at 5:17
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    $\begingroup$ I gave my +1 long ago, but just came today to check how things are going? Did you figure out the answer? Are you still working on this? Let us know! By the way, can you include your entire input and output files in code blocks please? $\endgroup$
    – Nike Dattani
    Jan 31 at 21:32

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