[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>
>> > http://pwscf.org/mailman/listinfo/pw_forum
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