[Pw_forum] Confusion about silicon phonon dispersion along K-X path
stefano de gironcoli
degironc at sissa.it
Sun Jul 9 17:46:54 CEST 2017
the confusion comes from the fact that in the picture you linked
U and K are defined as different points but they are actually the same
On 09/07/2017 17:42, stefano de gironcoli wrote:
> dear balabi,
> if you take the sigma line, (xi,xi,0), when xi=0.75 you are at the K point
> if you keep going along (xi,xi,0) until xi=1.0 you get to (1,1,0)
> which is the same as
> X=(0,0,1) because (1,1,-1) is a G vector for the fcc
> On 09/07/2017 17:23, balabi wrote:
>> Dear nicola,
>> Thank you so much for your reply. But I don't understand.
>> According to wikipedia's picture, the only Γ - K - X path that I
>> can see is like this
>> I can not see any other possibility. Would you please show me
>> what is the other possible path for Γ - K - X in a picture? Thank
>> you so much.
>> And I do the phonon dispersion calculation using q_in_band_form
>> for matdyn.x, k path labels are default. I thought this is standard.
>> best regards
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users