[Pw_forum] Dipole correction of PW

Fenggong Wang wangfenggong at gmail.com
Wed Aug 22 02:52:49 CEST 2012


Dear Everyone:
           After searching a lot on the dipole correction of PW and reading the corresponding literature, I still have some confusions about the dipole correction. Could anyone answer me?
           It seems basically we need the following keywords:
          tefield=.true.
          dipfield=.true.
         edir=
          emaxpos=
          eopreg=
          eamp= 
          I don't understand the keyword of eamp. The default one is 0.001. However, if we just need the dipole correction without adding any additional external electric filed, the eamp should be set to 0. Is it correct? Or the eamp should be set to an electric filed just compensating the dipole field?
          If we use the default value of 0.001, does it mean we add both the dipole correction and an external electric field?
          Anyone has any idea on how to set this value?
         Thank you very much.
      Fenggong


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