[Pw_forum] Kpoints - x coordinates - reg.,

[Duc-Long Nguyen]

Dear Muthu,

IF you take a look at the file plotband.f90 in  PP/src folder, 
specifically from line 214-241 you can see some hints:
      dxmod=sqrt ( (k(1,n)-k(1,n-1))**2 + &
                   (k(2,n)-k(2,n-1))**2 + &
                   (k(3,n)-k(3,n-1))**2 )
     ....
             kx(n) = kx(n-1) +  dxmod

HTH,
Duc-Long

-- 
Duc-Long Nguyen
Graduate Student, Molecular Science and Technology Program, TIGP
Institute of Atomic and Molecular Sciences,
Academia Sinica, Taipei 106, Taiwan
Phone +886-979279073




On 06/12/2016 05:29 PM, Muthu V wrote:
> Dear QE'ions
> I used the Si example file provided in QE/PP/examples/example01/ (ie 
> run_example) and in si.bands.out i noticed the following
>      high-symmetry point:  0.5000 0.5000 0.5000   x coordinate   0.0000
>      high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.8660
>      high-symmetry point:  0.0000 1.0000 0.0000   x coordinate   1.8660
>      high-symmetry point:  1.0000 1.0000 0.0000   x coordinate   1.8660
>      high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   3.2802
> how the three index ( ex. 0.5 0.5 0.5 and so on) is converted into one 
> point ( 0.0000 0.86660 1.8660 1.8660 3.2802).
> and the meaning of    1.0 1.0 0.0 K_POINT in run_example file ( used 
> in band calculation)
> Thank you
> ----------------------------
> *Muthu V
> *
> *Sri Paramakalyani College
> *
> *Alwarkurichi
> *
> *India*
> ----------------------------
>
>
>
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