[Pw_forum] Do you think we could fix certain bond length during the relax calculation

[vega lew]

  Thank you Paolo,

Now i could fix the distance between two atoms.

best wishes,

vega

On 09/19/10 17:03, Paolo Giannozzi wrote:
> On Sep 18, 2010, at 19:30 , vega lew wrote:
>
>> But I found the Q-E have no direct command to control the
>> bond length of the system.
> there is an implementation of contrained optimization,
> using damped MD (not bfgs). See card CONTRAINTS
> and file Doc/constraints_HOWTO.tex
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 

================================================
Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, China
***************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building,
Xinmofan Road 5#, Nanjing, China
***************************************************************

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