[Pw_forum] Relaxation for a fixed volume

[Katalin Gaal-Nagy]

Hello everybody!

I'm moreless new in the comunity and I have a question:

I want to do a relaxation of a body-centered orthorhombic cell with two atoms in 
the basis. Is the pwscf able to relax the three lattice constants and one atomic 
position, keeping the volume and the other atomic position fixed, simultaneously 
or do I have to relax the lattice constants "by hand" with relaxing the atomic 
position automatically? The second way I found out already.
I'm not sure if I was just overlooking the "switch" for the relaxation mentioned 
above or if it is simply not implemented yet.

Regards, 
Katalin 


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, >>>>>>>                Katalin Gaal-Nagy                 <<<<<<< ,
,    Gemeinerstr. 3                                 PHY 4.1.30     ,
,    93053 Regensburg                           Uni-Regensburg     ,
,    0941/7501574                                0941/943-2026     ,
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, >>>>>>>    katalin.gaal-nagy at physik.uni-regensburg.de    <<<<<<< ,
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