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

[vega lew]

  I am not sure. But when I specify the 'ion_dynamics = 'bfgs' ,', the 
relax calculation could run smoothly. And the output file reported bfgs 
steps as common relax calculation.

best,

vega

On 09/21/10 20:39, Paolo Giannozzi wrote:
> vega lew wrote:
>
>> 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?
> are constraints implemented in bfgs?
>
> P.

-- 

================================================
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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