[Pw_forum] ​ Re: Kpoints - x coordi

[Muthu V]

Thank you D L Nguyen ( i already seen plotband.f90 document ) and Stefano.
but if you , Stefano, explain how the two directions indicated in K_POINT
section become equal ie how it is true that 1 1 0 = 0 1 0 .your explanation
would be more useful to understand.

thank you

On Mon, Jun 13, 2016 at 3:30 PM, <pw_forum-request at pwscf.org> wrote:

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>    1.
> ​​
> Re: Kpoints - x coordinates - reg., (Duc-Long Nguyen)
>    4. Re: Kpoints - x coordinates - reg., (Stefano de Gironcoli)
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 12 Jun 2016 18:10:07 +0800
> From: Duc-Long Nguyen <longnguyenqtr at gmail.com>
> Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <575D34FF.1000308 at gmail.com>
> Content-Type: text/plain; charset="windows-1252"
>
> 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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> Message: 4
> Date: Sun, 12 Jun 2016 20:42:35 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <0E85D471-AA43-4191-85BC-14855319B31E at sissa.it>
> Content-Type: text/plain; charset="us-ascii"
>
> The last number is the length of the path so far.
> 110 is equivalent to 010. Hence the path does not advance
>
> stefano
> (sent from my phone)
>
> > On 12 Jun 2016, at 11:29, Muthu V <muthu.physicsmath at gmail.com> 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
> > ----------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
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