[Pw_forum] ​ Re: Kpoints - x coordi

stefano de gironcoli degironc at sissa.it
Tue Jun 14 12:35:04 CEST 2016


actually,
(111) == (000) => (001) == (110)

stefano

On 14/06/2016 12:32, stefano de gironcoli wrote:
> 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:
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>>     Today's Topics:
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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
>>     <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*
>>     > ----------------------------
>>     >
>>     >
>>     >
>>     > _______________________________________________
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>>     ------------------------------
>>
>>     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>
>>     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>
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>>
>>
>>
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