[Pw_forum] Is the constrain card avaible?

[Lu Yunhao]

Message: 4
Date: Wed, 16 Sep 2009 11:23:19 +0200
From: "Lorenzo Paulatto" <paulatto at sissa.it>
Subject: Re: [Pw_forum] Is the constrain card avaible?
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID: <op.u0ce05uca8x26q at paulax>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes

In data 16 settembre 2009 alle ore 09:55:56, Lu Yunhao <phylyh at nus.edu.sg>  
ha scritto:

> I set the constrains card in input file to constrain the distance between
> two atoms in relaxation, but the it does not work at all. I am not sure
> what's wrong. Is there anyone can help me? Thanks!
> ...
> ion_dynamics = 'bfgs',
> CONSTRAINTS

>Dear Lu Yunhao,
>unluckily constraints are not implemented with bfgs, they are just  
>ignored. I have an experimental version of the code that enforces them,  
>but has some problems (constraints can break symmetry, causing the code to

>stop).

>If you want I can give you the experimental version for you to try, or you

>can use damped dynamics instead of bfgs.
>
>best regards

Dear Lorenzo Paulatto

Great!  Would you please send the code to me by Email ( phylyh at nus.edu.sg)?

Thanks for your help!

Best wishes,
Yunhao
NUS