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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