0.000369770.00195456
> atom 97 type 1 force = 0.00347151 -0.00182346 -0.00493084
> Total force = 0.025508 Total SCF correction = 0.000128
>
> Stephan Rix
> Institute for Inorganic und Analytical Chemistry
> Johannes Gutenberg-University Mai
Mainz, Germany
Date: Wed, 15 Sep 2010 17:10:07 +0200
From: Stefano de Gironcoli
Subject: Re: [Pw_forum] problems with converge of geometric
optimization
To: PWSCF Forum
Message-ID: <4C90E1CF.6040400 at sissa.it>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
This h
This happens when the energy landscape become noisy compared with the
expected energy decrease in the relaxation steps.
This can happen when you are very close to the minimum.
How large are your forces ? How tight is your force/energy threshold ?
stefano
Stephan Rix wrote:
> I am trying to calcu
I am trying to calculate an H-center in CaF2, and I am having trouble with
the geometry optimization.
I have tried adjusting various parameters such as ion dynamics, trust
radius, convergence tresholds, but it seems that convergence cannot be
improved.
Using bfgs I always get the following error:
Hi Stephan,
If the only problem is bfgs, you can change ion_dynamics to damp.
Regards
--
Jia Chen
Dept of Chemistry
Princeton University
Princeton, NJ 08544
