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

[vega lew]

  Dear Paolo,

Well, I find the constrains did not take effect when using bfgs method.

I think at least a warning should be added to the program, so that we 
could see something is wrong from the output.

best,

vega

On 09/21/10 21:37, Paolo Giannozzi wrote:
> vega lew wrote:
>
>>    I am not sure. But when I specify the 'ion_dynamics = 'bfgs' ,', the
>> relax calculation could run smoothly.
> of course it does, but does it enforce constraints?
>

-- 

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