[Pw_forum] Relax Linear chain with constraint

[Marco Di Gennaro]

Dear PW users,

I would like to relax my system while keeping some geometry constraints.

Specifically, I have a linear chain composed of N atoms (say A,B,C).
I want to know if it is possible to relax the distance among atoms only (so AB, BC and CA)
while making sure that the system stays linear after the relaxation.

Following the PW doc: http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node11.html
I have tried with calculation='relax' and add namelist &IONS,
but it looks like there is no relaxation at all.

Thank you,
Marco Di Gennaro, Dr.
Nccr MARVEL - University of Basel
Phone +41 61 267 3846
Klingelbergstrasse 80, Office 5.10

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