Dear Nh Ben,
Could this be due to different units for the k points? For example
'crystal' versus '2pi/a', as the second point looks like (-1/3,2/3) above
but contains apparently the 1/sqrt(3) ~= 0.57735... in the generated k
points.
Just guessing... Sorry if I'm wrong. :)
Greetings from Zurich,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Thu, 1 May 2014, BENYAHIA NEZHA wrote:
> Dear Quantum esspresso members
>
> I'am calculating the phonons frequencies of the InAs in the wurtzite
> structure, when i plotted its dispersion curve it seems wrong, then i tried?
> with Plotphon in the Quantum esspresso package using of course my InAs.fc &
> InAs.freq.gp. The resulting dispersion curve was right when compared with
> another curves, and finally i undersand that the problem was on the k-points
> which were different from those that i took in my first calculation.
> I took these hight symmetric direction ? K M ? A L with there coordinates
> (as mensionned in the plotphon package)
> 1?? 0.000000000? 0.000000000? 0.000000000? G
> 50 -0.333333333? 0.666666667? 0.000000000? K
> 50? 0.000000000? 0.500000000? 0.000000000? M
> 50? 0.000000000? 0.000000000? 0.000000000? G
> 50? 0.000000000? 0.000000000? 0.500000000? A
> 50? 0.000000000? 0.500000000? 0.500000000? L
> and i put them in the xcrysden to generate Kpoints, but unfortunately, it
> gave me a list of kpoints different from those generated by plotphon. I dont
> understand why??
> My other question is:
> Is there some method to extract the high symmetric directions? from a given
> Klist. I know how to do ? "high symmetric
> directions"...................>"Klist" using crysden but not the opposite.
> For exemple what are the high symmetric directions of this Klist (this was
> generated with QE plotphon package in the examples):
> ? 251
> ?? 0.00000?? 0.00000?? 0.00000? 1.00
> ? -0.00667?? 0.01155?? 0.00000? 1.00
> ? -0.01333?? 0.02309?? 0.00000? 1.00
> ? -0.02000?? 0.03464?? 0.00000? 1.00
> ? -0.02667?? 0.04619?? 0.00000? 1.00
> ? -0.03333?? 0.05774?? 0.00000? 1.00
> ? -0.04000?? 0.06928?? 0.00000? 1.00
> ? -0.04667?? 0.08083?? 0.00000? 1.00
> ? -0.05333?? 0.09238?? 0.00000? 1.00
> ? -0.06000?? 0.10392?? 0.00000? 1.00
> ? -0.06667?? 0.11547?? 0.00000? 1.00
> ? -0.07333?? 0.12702?? 0.00000? 1.00
> ? -0.08000?? 0.13856?? 0.00000? 1.00
> ? -0.08667?? 0.15011?? 0.00000? 1.00
> ? -0.09333?? 0.16166?? 0.00000? 1.00
> ? -0.10000?? 0.17321?? 0.00000? 1.00
> ? -0.10667?? 0.18475?? 0.00000? 1.00
> ? -0.11333?? 0.19630?? 0.00000? 1.00
> ? -0.12000?? 0.20785?? 0.00000? 1.00
> ? -0.12667?? 0.21939?? 0.00000? 1.00
> ? -0.13333?? 0.23094?? 0.00000? 1.00
> ? -0.14000?? 0.24249?? 0.00000? 1.00
> ? -0.14667?? 0.25403?? 0.00000? 1.00
> ? -0.15333?? 0.26558?? 0.00000? 1.00
> ? -0.16000?? 0.27713?? 0.00000? 1.00
> ? -0.16667?? 0.28868?? 0.00000? 1.00
> ? -0.17333?? 0.30022?? 0.00000? 1.00
> ? -0.18000?? 0.31177?? 0.00000? 1.00
> ? -0.18667?? 0.32332?? 0.00000? 1.00
> ? -0.19333?? 0.33486?? 0.00000? 1.00
> ? -0.20000?? 0.34641?? 0.00000? 1.00
> ? -0.20667?? 0.35796?? 0.00000? 1.00
> ? -0.21333?? 0.36950?? 0.00000? 1.00
> ? -0.22000?? 0.38105?? 0.00000? 1.00
> ? -0.22667?? 0.39260?? 0.00000? 1.00
> -0.23333?? 0.40415?? 0.00000? 1.00
> ? -0.24000?? 0.41569?? 0.00000? 1.00
> ? -0.24667?? 0.42724?? 0.00000? 1.00
> ? -0.25333?? 0.43879?? 0.00000? 1.00
> ? -0.26000?? 0.45033?? 0.00000? 1.00
> ? -0.26667?? 0.46188?? 0.00000? 1.00
> ? -0.27333?? 0.47343?? 0.00000? 1.00
> ? -0.28000?? 0.48497?? 0.00000? 1.00
> ? -0.28667?? 0.49652?? 0.00000? 1.00
> ? -0.29333?? 0.50807?? 0.00000? 1.00
> ? -0.30000?? 0.51962?? 0.00000? 1.00
> ? -0.30667?? 0.53116?? 0.00000? 1.00
> ? -0.31333?? 0.54271?? 0.00000? 1.00
> ? -0.32000?? 0.55426?? 0.00000? 1.00
> ? -0.32667?? 0.56580?? 0.00000? 1.00
> ? -0.33333?? 0.57735?? 0.00000? 1.00
> ? -0.32667?? 0.57735?? 0.00000? 1.00
> ? -0.32000?? 0.57735?? 0.00000? 1.00
> ? -0.31333?? 0.57735?? 0.00000? 1.00
> ? -0.30667?? 0.57735?? 0.00000? 1.00
> ? -0.30000?? 0.57735?? 0.00000? 1.00
> ? -0.29333?? 0.57735?? 0.00000? 1.00
> ? -0.28667?? 0.57735?? 0.00000? 1.00
> ? -0.28000?? 0.57735?? 0.00000? 1.00
> ? -0.27333?? 0.57735?? 0.00000? 1.00
> ? -0.26667?? 0.57735?? 0.00000? 1.00
> ? -0.26000?? 0.57735?? 0.00000? 1.00
> ? -0.25333?? 0.57735?? 0.00000? 1.00
> ? -0.24667?? 0.57735?? 0.00000? 1.00
> ? -0.24000?? 0.57735?? 0.00000? 1.00
> ? -0.23333?? 0.57735?? 0.00000? 1.00
> ? -0.22667?? 0.57735?? 0.00000? 1.00
> ? -0.22000?? 0.57735?? 0.00000? 1.00
> ? -0.21333?? 0.57735?? 0.00000? 1.00
> .........................................................
>
> I'll be very? gratefull if you help me!!!!!!!!!!
>
>
>
>
>
> Regards
>
> Nh Ben
>
>
