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

[vega lew]

  Dear Paolo,

I found when I specified BFGS method, the 'relax' calculation also could 
run smoothly. Do you think the BFGS method rather than Damped MD is OK 
for the 'relax' calculation with 'distance' constrains?

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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