Message: 4 Date: Wed, 16 Sep 2009 11:23:19 +0200 From: "Lorenzo Paulatto" <[email protected]> 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
