[Pw_forum] constraints

[Lorenzo Paulatto]

In data 09 novembre 2009 alle ore 14:49:31, ali kazempour  
<kazempoor2000 at yahoo.com> ha scritto:
> Thank you for reply. IF I change the value of 1.98 to 0.4 then it   
> should work or not? Do I choose bigger cell?Which parameter should be  
> modified?

Whoops!
I've noticed I misinterpreted you previous email... your input is actually  
correct (although, strange) and should not give such a problem, I will  
investigate further into it, but it will take a while.

For now, notice that the value 1.98 you have specified it the constraint  
tolerance, and it is far too high... the constraint target goes on the  
same line of the constraint, like this:
CONSTRAINTS
   1  1.d-4
   'distance'      2   4  0.4

The algorithm that re-wraps atomic coordinates inside the unit cell should  
work in your case, not give that error... as a quick solution you can try  
to translate atom #2 inside the unit cell by hand.

cheers


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
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