[Pw_forum] Reg: Difference in phonon plot form reciprocal vectors path to conventional vectors path.

[Peram sreenivasa reddy]

Dear Forum,

I plotted phonon dispersion for Al_FCC as shown in example inside
"PlotPhon" folder in 5.1 QE version. I tried with both conventional vectors
and reciprocal vectors as given bellow

Reciprocal
1   0.000  0.000  0.000   G
50  0.500 -0.000  0.500   X
50  0.000  0.000  0.000   G
50  0.500  0.500  0.500   L
50  0.500 -0.000  0.500   X
50  0.750  0.250  0.500   W
50  0.500  0.500  0.500   L


conventional
1   0.000  0.000  0.000   G
50  1.000  0.000  0.000   X
50  1.000  1.000  1.000   G
50  0.500  0.500  0.500   L
50  1.000  0.000  0.000   X
50  1.000  0.500  0.000   W
50  0.500  0.500  0.500   L

After plotting i observed that the two plots are not same. Here i attached
the both plots. I want to know why the difference between the two plots?

If i want to take a path by using xcrysden i can not get Gamma point as
(1,1,1). How to convert conventional mode to reciprocal mode?


In journals people reporting only with reciprocal vectors. Can we report
the phonon plot with conventional vectors path?

With conventional path only i am getting smooth plot, but with reciprocal i
am getting sharp edges at high symmetry points. Why this difference?


Thank you very much in advance ...

Thanking you ..





-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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