[Pw_forum] dipole correction-dipole field keep constant during optimization
fratesi at mater.unimib.it
Tue Oct 9 09:41:28 CEST 2012
I assume you are computing properties for a 2D system such as a slab, or
0D such as molecule-in-a-box.
You can use variables in input (Doc/INPUT_PW):
tefield (necessary in any case below)
dipfield for a scf correction (which is determined by density)
eamp /= 0 to add a constant value added.
I you want to dig into the code, PW/src/add_efield.f90 is the routine of
Hope this helps,
On 10/08/2012 06:34 PM, Fenggong Wang wrote:
> Dear Everyone,
> I am relatively new to Quantum Espresso.
> Could we keep the dipole field at a constant value during the
> scf interations or constaint it to be in a value range when adding the
> dipole correction in pwscf? Which part of the code should we refer to
> for this? Any guidance or comments on this?
> Thank you very much.
> Dr. Fenggong Wang
> Postdoctoral Researcher
> Department of Chemistry
> University of Pennsylvania
> 231 South 34th Street, BOX 314
> Philadelphia, PA 19104-6323
> e-mail: wangfenggong at gmail.com <mailto:wangfenggong at gmail.com>;
> fenggong at sas.upenn.edu <mailto:fenggong at sas.upenn.edu>
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