[CPMD-list] CONSTRAINTS during geometry optimization

[Francois-Xavier Coudert]

Hi all,

I tried to optimized the geometry of a system while keeping some atoms 
fixed using the FIX SEQUENCE keyword in the CONSTRAINTS section of the 
input file (see attached). But when running the geometry optimization, I 
see the atoms I have fixed move. Is that something expected? And if it 
is, how could I work around that?

Thanks for your help,
FXC

-- 
François-Xavier Coudert
Laboratoire de Chimie Physique, Université Paris-Sud, Orsay, France
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