[Pw_forum] constraints

Lorenzo Paulatto paulatto at sissa.it
Tue Nov 10 14:26:41 CET 2009

In data 09 novembre 2009 alle ore 14:54:05, Lorenzo Paulatto  
<paulatto at sissa.it> ha scritto:
> 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.

So, apparently there is an error in how the algorithm estimates the  
maximum possible distance between two atoms. Currently it uses half the  
shorter basis vector, while it should be half the longest cell diagonal  
(the demonstration is left as exercise ;-). You can get the new file from  


please replace the old file (Modules/constraints_module.f90) and recompile  
the code. Don't forget to report if you find any problem.


Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***

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