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
relaxation with external electric field
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Li Huang
relaxation with external electric field
Last edited by Li Huang on Mon Mar 19, 2012 9:58 pm, edited 1 time in total.
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umklapp
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relaxation with external electric field
I have the same confusion. Could someone give any suggestion? Thanks!
Last edited by umklapp on Fri Jun 22, 2012 8:09 pm, edited 1 time in total.
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admin
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relaxation with external electric field
Only the effect of the external electric field on electrons is implemented.
Last edited by admin on Tue Jun 26, 2012 10:55 am, edited 1 time in total.