[Pw_forum] structure relaxation in the sawtooth method

Lorenzo Paulatto paulatto at sissa.it
Thu Nov 27 10:20:32 CET 2008

On Gio, Novembre 27, 2008 06:54, hanghui chen wrote:
>  I am implementing how to do structure relaxation in the presence of a
>  sawtooth potential with atoms in the reversed region (I know it is a very
>  weird idea.).

We have been talking for a while on fixing that subroutine, it is quite
garbled at the moment. If you cannot understand what some specific
instruction is doing, and you think your question would be too technical
for this mailing list, feel free to ask me personally.

To answer your question, I don't think any update in ions is necessary.
Forces contribution from ext efield are written to the global variable
forcefield (from module extfield); this variable is than used in
forces.f90 to add the efield contribution.


Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/

More information about the users mailing list