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<div class="moz-cite-prefix">actually, <br>
(111) == (000) => (001) == (110)<br>
<br>
stefano<br>
<br>
On 14/06/2016 12:32, stefano de gironcoli wrote:<br>
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<blockquote cite="mid:575FDD5B.9090007@sissa.it" type="cite">
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<div class="moz-cite-prefix">it's an FCC. <br>
(200) == (000) => (100) == (110)<br>
<br>
stefano<br>
<br>
<br>
On 14/06/2016 09:30, Muthu V wrote:<br>
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cite="mid:CAPKCeT+cX_U2bsf31tORvgnGCF9qbfwGMGQLA8AMjpBCz9vR0w@mail.gmail.com"
type="cite">
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<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">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.
<br>
<br>
</div>
<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0)">thank you <br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jun 13, 2016 at 3:30 PM, <span
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wrote:<br>
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1.
<div class="gmail_default" style="font-family:comic sans
ms,sans-serif;color:rgb(0,0,0);display:inline"></div>
Re: Kpoints - x coordinates - reg., (Duc-Long Nguyen)<br>
4. Re: Kpoints - x coordinates - reg., (Stefano de
Gironcoli) <br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 12 Jun 2016 18:10:07 +0800<br>
From: Duc-Long Nguyen <<a moz-do-not-send="true"
href="mailto:longnguyenqtr@gmail.com">longnguyenqtr@gmail.com</a>><br>
Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a moz-do-not-send="true"
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Content-Type: text/plain; charset="windows-1252"<br>
<br>
Dear Muthu,<br>
<br>
IF you take a look at the file plotband.f90 in PP/src
folder,<br>
specifically from line 214-241 you can see some hints:<br>
dxmod=sqrt ( (k(1,n)-k(1,n-1))**2 + &<br>
(k(2,n)-k(2,n-1))**2 + &<br>
(k(3,n)-k(3,n-1))**2 )<br>
....<br>
kx(n) = kx(n-1) + dxmod<br>
<br>
HTH,<br>
Duc-Long<br>
<br>
--<br>
Duc-Long Nguyen<br>
Graduate Student, Molecular Science and Technology
Program, TIGP<br>
Institute of Atomic and Molecular Sciences,<br>
Academia Sinica, Taipei 106, Taiwan<br>
Phone +886-979279073<br>
<br>
<br>
<br>
<br>
On 06/12/2016 05:29 PM, Muthu V wrote:<br>
> Dear QE'ions<br>
> I used the Si example file provided in
QE/PP/examples/example01/ (ie<br>
> run_example) and in si.bands.out i noticed the
following<br>
> high-symmetry point: 0.5000 0.5000 0.5000 x
coordinate 0.0000<br>
> high-symmetry point: 0.0000 0.0000 0.0000 x
coordinate 0.8660<br>
> high-symmetry point: 0.0000 1.0000 0.0000 x
coordinate 1.8660<br>
> high-symmetry point: 1.0000 1.0000 0.0000 x
coordinate 1.8660<br>
> high-symmetry point: 0.0000 0.0000 0.0000 x
coordinate 3.2802<br>
> how the three index ( ex. 0.5 0.5 0.5 and so on) is
converted into one<br>
> point ( 0.0000 0.86660 1.8660 1.8660 3.2802).<br>
> and the meaning of 1.0 1.0 0.0 K_POINT in
run_example file ( used<br>
> in band calculation)<br>
> Thank you<br>
> ----------------------------<br>
> *Muthu V<br>
> *<br>
> *Sri Paramakalyani College<br>
> *<br>
> *Alwarkurichi<br>
> *<br>
> *India*<br>
> ----------------------------<br>
><br>
><br>
><br>
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Message: 4<br>
Date: Sun, 12 Jun 2016 20:42:35 +0200<br>
From: Stefano de Gironcoli <<a moz-do-not-send="true"
href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>
Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,<br>
To: PWSCF Forum <<a moz-do-not-send="true"
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Message-ID: <<a moz-do-not-send="true"
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<br>
The last number is the length of the path so far.<br>
110 is equivalent to 010. Hence the path does not
advance<br>
<br>
stefano<br>
(sent from my phone)<br>
<br>
> On 12 Jun 2016, at 11:29, Muthu V <<a
moz-do-not-send="true"
class="moz-txt-link-abbreviated"
href="mailto:muthu.physicsmath@gmail.com"><a class="moz-txt-link-abbreviated" href="mailto:muthu.physicsmath@gmail.com">muthu.physicsmath@gmail.com</a></a>>
wrote:<br>
><br>
> Dear QE'ions<br>
> I used the Si example file provided in
QE/PP/examples/example01/ (ie run_example) and in
si.bands.out i noticed the following<br>
> high-symmetry point: 0.5000 0.5000 0.5000 x
coordinate 0.0000<br>
> high-symmetry point: 0.0000 0.0000 0.0000 x
coordinate 0.8660<br>
> high-symmetry point: 0.0000 1.0000 0.0000 x
coordinate 1.8660<br>
> high-symmetry point: 1.0000 1.0000 0.0000 x
coordinate 1.8660<br>
> high-symmetry point: 0.0000 0.0000 0.0000 x
coordinate 3.2802<br>
> 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).<br>
> and the meaning of 1.0 1.0 0.0 K_POINT in
run_example file ( used in band calculation)<br>
> Thank you<br>
> ----------------------------<br>
> Muthu V<br>
> Sri Paramakalyani College<br>
> Alwarkurichi<br>
> India<br>
> ----------------------------<br>
><br>
> _______________________________________________<br>
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