<div dir="ltr"><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 dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send Pw_forum mailing list submissions to<br>
<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
or, via email, send a message with subject or body 'help' to<br>
<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
<br>
You can reach the person managing the list at<br>
<a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
<br>
Today's Topics:<br>
<br>
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 href="mailto:longnguyenqtr@gmail.com">longnguyenqtr@gmail.com</a>><br>
Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:575D34FF.1000308@gmail.com">575D34FF.1000308@gmail.com</a>><br>
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>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20160612/9d13bdfd/attachment-0001.html" rel="noreferrer" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20160612/9d13bdfd/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 12 Jun 2016 20:42:35 +0200<br>
From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>
Subject: Re: [Pw_forum] Kpoints - x coordinates - reg.,<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:0E85D471-AA43-4191-85BC-14855319B31E@sissa.it">0E85D471-AA43-4191-85BC-14855319B31E@sissa.it</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<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 href="mailto:muthu.physicsmath@gmail.com">muthu.physicsmath@gmail.com</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>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20160612/1a7dbfb9/attachment-0001.html" rel="noreferrer" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20160612/1a7dbfb9/attachment-0001.html</a><br>
<br>
------------------------------<br>
</blockquote></div><br></div></div>