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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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    <blockquote
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
              dir="ltr"><<a moz-do-not-send="true"
                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
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              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 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"
                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>
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              ------------------------------<br>
              <br>
              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"
                href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
              Message-ID: <<a moz-do-not-send="true"
                href="mailto:0E85D471-AA43-4191-85BC-14855319B31E@sissa.it">0E85D471-AA43-4191-85BC-14855319B31E@sissa.it</a>><br>
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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"
                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>
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      <pre wrap="">_______________________________________________
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