[CPMD-list] CONSTRAINTS during geometry optimization

[Axel Kohlmeyer]

On Fri, 9 Feb 2007, Francois-Xavier Coudert wrote:

FX> Hi all,
FX> 
FX> I tried to optimized the geometry of a system while keeping some atoms 
FX> fixed using the FIX SEQUENCE keyword in the CONSTRAINTS section of the 
FX> input file (see attached). But when running the geometry optimization, I 


please re-read the manual and the check the output.
if you fix atoms in space, it will be displayed 
which ones (up to a certain number, and then you'll 
get a line saying that that are many fixed atoms).

the CONSTRAINTS END CONSTRAINTS block is
part of the &ATOMS section. 

as the manual say in the beginning, don't expect any logic.

salut,
  axel.

FX> see the atoms I have fixed move. Is that something expected? And if it 
FX> is, how could I work around that?
FX> 
FX> Thanks for your help,
FX> FXC
FX> 
FX> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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