[gpaw-users] [Fwd: Problem with Poisson Solver]

[Ask Hjorth Larsen]

Dear Filippo

---------------------------
Date: Mon, 10 May 2010 09:54:11 +0200 (W. Europe Daylight Time)
From: s080934 at student.dtu.dk
To: Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>
Subject: Problem with Poisson Solver

Goodmorning,
it is Filippo Pizzocchero. I would like to ask your opinion about an error
that I am continuously having with some simulations.
The Poisson Solver does NOT converge.
The problem is in the initial density and its energy, which is extremely
high.
The problem comes from a slab of silver (100) with modified lattice
parameter. The modification is in both direction, i.e. in some simulations
I compress the structure, in some other I broaden it.
Do you have any idea how to proceed?
Thank you very much,
FP
--------------------------

It sounds as if something else than the Poisson solver is the source of 
the problem - but if you just want to have it converge in a sensible 
number of iterations, read:

https://wiki.fysik.dtu.dk/gpaw/documentation/lcao/lcao.html#notes-on-performance

To be of more use, we'll have to see some log files.

Regards
Ask