With Efield_PEAD given in the INCAR, the first SCF loop looks ok. It shows the SDA and DMP lines. However, starting from the 2nd ionic step, the electric field is probably not enforced. By doing an ionic relaxation with and without the electric field, I saw that the first ionic step energies are different but the following steps are the same, indicating that the Efield_PEAD wasn't enforced in an ionic relaxation from the 2nd step. This is also true for an MD simulation. Am I doing the calculations correctly or Efield_PEAD is only meant for static calculation?
This question was raised earlier by another user. I have exactly the same question. Any suggestions? ?! !dodge
Problem with using EFIELD_PEAD for MD and relaxation
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Li Huang
Problem with using EFIELD_PEAD for MD and relaxation
Last edited by Li Huang on Sat Mar 17, 2012 3:20 am, edited 1 time in total.
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support_vasp
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Re: Problem with using EFIELD_PEAD for MD and relaxation
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