Re: [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

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] control strain calculations

[Mostafa Youssef]

Hi Imène,


I guess the sopping criterion is  press_conv_thr.


http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp365664


Mostafa Youssef
MIT

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] control strain calculations

[Imène Chéraïr]

Dear all,
 Can you explain to me how to control the strain percent % in the case of
uniaxial strain , I mean if there is any stopping criterion or tolerance on
that , when using cell_dofree="xxx"   ?!
 Many thanks and regards,

phd student, Algiers University.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum