[Pw_forum] CONSTRAINTS card

[Merlin Meheut]

Paolo Giannozzi a écrit :
> On Feb 6, 2010, at 18:22 , merlin meheut wrote:
>
>   
>>       calculation = 'relax'
>>     
>
> fixed-cell optimization
>
>   
>> &cell
>> cell_dynamics='damp-w',
>> wmass=0.01,
>> press_conv_thr=0.5
>> /
>>     
>
> this section will be ignored
>
>   
>> CONSTRAINTS
>> 1 0.05
>> distance   3    10
>>     
>
>
> I am afraid that contraints work only for molecular dynamics
> (ion_dynamics='damp' in this case). The documentation is
> far from clear on this point
>
>   
Thanks a lot for this answer, it works quite well indeed. Would it be 
possible to realize a constrained 
variable cell optimization? I have quite an explicit message with " 
calculation = 'vc-relax' ":

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from move_ions : error #         1
     variable cell and constraints not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Is there a way to circumvent this difficulty?

Thanks in advance,

Merlin Méheut
Maitre de conférences 
LMTG- Université Paul Sabatier Toulouse 3
14 avenue Edouard Belin
31400 Toulouse
tel: (+33)5 61 33 26 21
Fax: (+33) 5 61 33 25 60

> 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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>   


-- 
Merlin Méheut
Maitre de conférences 
LMTG- Université Paul Sabatier Toulouse 3
14 avenue Edoaurd Belin
31400 Toulouse
tel: (+33)5 61 33 26 21
Fax: (+33) 5 61 33 25 60
Mobile: (+33) 6 34 67 57 02