[Pw_forum] ​ Re: Kpoints - x coordi

stefano de gironcoli degironc at sissa.it
Tue Jun 14 12:32:59 CEST 2016


it's an FCC.
(200) == (000) => (100) == (110)

stefano


On 14/06/2016 09:30, Muthu V wrote:
> 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 
> <mailto:pw_forum-request at pwscf.org>> wrote:
>
>     Send Pw_forum mailing list submissions to
>     pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
>
>     To subscribe or unsubscribe via the World Wide Web, visit
>     http://pwscf.org/mailman/listinfo/pw_forum
>     or, via email, send a message with subject or body 'help' to
>     pw_forum-request at pwscf.org <mailto:pw_forum-request at pwscf.org>
>
>     You can reach the person managing the list at
>     pw_forum-owner at pwscf.org <mailto:pw_forum-owner at pwscf.org>
>
>     Today's Topics:
>
>        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
>     <mailto:longnguyenqtr at gmail.com>>
>     Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,
>     To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
>     Message-ID: <575D34FF.1000308 at gmail.com
>     <mailto: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*
>     > ----------------------------
>     >
>     >
>     >
>     > _______________________________________________
>     > Pw_forum mailing list
>     > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     > http://pwscf.org/mailman/listinfo/pw_forum
>
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     http://pwscf.org/pipermail/pw_forum/attachments/20160612/9d13bdfd/attachment-0001.html
>
>     ------------------------------
>
>     Message: 4
>     Date: Sun, 12 Jun 2016 20:42:35 +0200
>     From: Stefano de Gironcoli <degironc at sissa.it
>     <mailto:degironc at sissa.it>>
>     Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,
>     To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
>     Message-ID: <0E85D471-AA43-4191-85BC-14855319B31E at sissa.it
>     <mailto: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
>     <mailto: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 <mailto:Pw_forum at pwscf.org>
>     > http://pwscf.org/mailman/listinfo/pw_forum
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     http://pwscf.org/pipermail/pw_forum/attachments/20160612/1a7dbfb9/attachment-0001.html
>
>     ------------------------------
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160614/b89fc20d/attachment.html>


More information about the users mailing list