[Pw_forum] control strain calculations

[Mostafa Youssef]

>if you can please give me more details about how to control the number of cell relaxed , because it is the same with
>different press-conv-thr . for example I want to relax only the c axis keeping a and b fixes, by using cell-dofree='z' ,
>but I would give the number of c which i want to relax ? is that possible?!


Hi Imène,
I'm not very sure that I understand, but I guess if you use cell-dofree='z'
and vary press_conv_thr (to smaller values) and still get the same value of
the c-axis after vc_relax than that indicates that the results that you get
for the c-axis is not that sensitive to the stopping criterion imposed by
press_conv_thr.  If you the post the input file with more details then may be
somebody with better expertise in this can help.


Mostafa Y.
MIT

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