The ABINIT Users Mailing List ( CLOSED )

[sestak@kn.vutbr.cz]

Dear Abinit users,
I am doing some calculation about a deformation path and I want use 
relaxation procedure "optcell 7". My problem is, that I need block one axe 
and other relaxe.  But for this case Abinit is able relax only parametr 
acell, not rprim. Here is definition of my structure:
acell 3*5.8094852
rprim 0.707106781 0.707106781 0.0
      0.0         1.414213562 0.0 <----- these vectors I need to relaxe
      0.0         0.0         1.0 <-----
xred 0.0 0.0 0.0
     0.0 0.5 0.5
With these settings I am not able to realize this rule: "optcell=7,8 or 9 : 
optimize the cell geometry while keeping the first, second or third vector 
unchanged (only works if the two other vectors are orthogonal to the one left 
unchanged, the latter being along its cartesian axis)." So I want to ask if 
there is a way how to relaxe rprim or another style for creating of my 
structure.

Thanks for answers

Petr Sestak