[Pw_forum] LO-TO splitting in dynmat.x

[Lorenzo Paulatto]

In data 28 aprile 2011 alle ore 09:27:11, Bipul Rakshit  
<bipulrr at gmail.com> ha scritto:
>  &input
>     fildyn='ZnO.dyn1',
>     asr='crystal',  amass(1)=65.39, amass(2)=15.9994,
>      q(1)=0.0, q(2)=0.0, q(3)=0.00,
>      filout='dynmat.out',
>      filxsf='dynmat.axsf',
>  /
>
> [...]
> So plz tell me where to specify the direction in dynmat.in file, to get  
> the
> LO-TO splitting.


Dear Bipul,
Please note that the q-point (phonon wavevector) at which dynmat is  
working is determined by the fildyn file, not by the q specified in input,  
which you set to (0,0,0). Just set q(1),q(2) and q(3) to any non-zero  
value to have the splitting along the direction of q.

-- 
Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
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