<div dir="ltr">Hi Pietro,<br><br>Thank you for the reply.<div><br></div><div>This system actually has an issue with the symmetry while running an EPW calculation (which has been fixed temporarily for now in the code). I had the phonon done with splitting a job in each q-point generated by pw.x, and later when I ran an EPW, it crashed with error in the specific q-point which is not in the same order with ph.x. For many of the systems I checked, the way I run works. </div><div><br></div><div>I am not really worried, but trying to understand what's going on with this specific case.</div><div><br></div><div>Sincerely,</div><div>Hari</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 6, 2020 at 12:06 PM Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div lang="EN-US"><div class="gmail-m_4402175496600331969WordSection1"><p class="MsoNormal"><span lang="IT">Hi Hari <u></u><u></u></span></p><p class="MsoNormal"><span lang="IT"><u></u> <u></u></span></p><p class="MsoNormal"><span lang="IT">They are generated by two different routines and probably with two different algorithms. <u></u><u></u></span></p><p class="MsoNormal"><span lang="IT">Why are you worried about their ordering ? <u></u><u></u></span></p><p class="MsoNormal"><span lang="IT"><u></u> <u></u></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt">they are two different things. <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt">One is a MP mesh used to estimate integrals of periodic functions in the Brillouin Zone exploiting phase cancelations;  they are used all together to make an SCF calculation.<u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"> <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"> The other one is a uniform grid of q points at each one of which to compute independently a dynamical matrix using all k points (plus others) of the previous list. Then taken all together the dynamical matrices form the Fourier transform of the interatomic force constants in a 6X6X4 supercell. <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt">Regards - Pietro <u></u><u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0in 0in"><p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:hpaudya1@binghamton.edu" target="_blank">Hari Paudyal</a><br><b>Sent: </b>Thursday, August 6, 2020 4:00 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Quantum Espresso users Forum</a><br><b>Subject: </b>[QE-users] difference in the order of k/q points with pw.x and ph.x</p></div><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p><div><p class="MsoNormal">Hi all,</p><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">I am doing a phonon calculation of a trigonal system with SG 164. I noticed that the order of the k (q) points printed from pw.x and ph.x is different for the same k (q) grids.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">my inputs/outputs are as the following:</p></div><div><p class="MsoNormal"><b>pw.x input  </b>                     <b>ph.x input</b></p></div><div><p class="MsoNormal">K_POINTS {automatic}            ldisp = .true.<br>6 6 4 0 0 0                      nq1 = 6, nq2 = 6, nq3 = 4</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"><b>pw.x output</b></p></div><div><p class="MsoNormal">   number of k points=   24  Marzari-Vanderbilt smearing, width (Ry)=  0.0200<br>            cart. coord. in units 2pi/alat<br>    k(   1) = (  0.0000000  0.0000000  0.0000000), wk =  0.0138889<br>    k(   2) = (  0.0000000  0.0000000  0.1707981), wk =  0.0277778<br>    k(   3) = (  0.0000000  0.0000000  -0.3415962), wk =  0.0138889<br>    k(   4) = (  0.0000000  0.1924501  0.0000000), wk =  0.0833333<br>    k(   5) = (  0.0000000  0.1924501  0.1707981), wk =  0.0833333<br>    k(   6) = (  0.0000000  0.1924501  -0.3415962), wk =  0.0833333<br>    k(   7) = (  0.0000000  0.3849002  0.0000000), wk =  0.0833333<br>    k(   8) = (  0.0000000  0.3849002  0.1707981), wk =  0.0833333<br>    k(   9) = (  0.0000000  0.3849002  -0.3415962), wk =  0.0833333<br>    k(  10) = (  0.0000000  -0.5773503  0.0000000), wk =  0.0416667<br>    k(  11) = (  0.0000000  -0.5773503  0.1707981), wk =  0.0833333<br>    k(  12) = (  0.0000000  -0.5773503  -0.3415962), wk =  0.0416667<br>    k(  13) = (  0.1666667  0.2886751  0.0000000), wk =  0.0833333<br>    k(  14) = (  0.1666667  0.2886751  0.1707981), wk =  0.1666667<br>    k(  15) = (  0.1666667  0.2886751  -0.3415962), wk =  0.0833333<br>    k(  16) = (  0.1666667  0.4811252  0.0000000), wk =  0.1666667<br>    k(  17) = (  0.1666667  0.4811252  0.1707981), wk =  0.1666667<br>    k(  18) = (  0.1666667  0.4811252  -0.3415962), wk =  0.1666667<br>    k(  19) = (  0.3333333  0.5773503  0.0000000), wk =  0.0277778<br>    k(  20) = (  0.3333333  0.5773503  0.1707981), wk =  0.0555556<br>    k(  21) = (  0.3333333  0.5773503  -0.3415962), wk =  0.0277778<br>    k(  22) = (  0.0000000  0.1924501  -0.1707981), wk =  0.0833333<br>    k(  23) = (  0.0000000  0.3849002  -0.1707981), wk =  0.0833333<br>    k(  24) = (  -0.1666667  0.4811252  -0.1707981), wk =  0.1666667</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"><b>ph.x output</b></p></div><div><p class="MsoNormal">   Dynamical matrices for ( 6, 6, 4)  uniform grid of q-points<br>   (  24 q-points):<br>    N     xq(1)     xq(2)     xq(3) <br>    1  0.000000000  0.000000000  0.000000000<br>    2  0.000000000  0.000000000  0.170798095<br>    3  0.000000000  0.000000000  -0.341596190<br>    4  0.000000000  0.192450090  0.000000000<br>    5  0.000000000  0.192450090  0.170798095<br>    6  0.000000000  0.192450090  -0.341596190<br>    7  0.000000000  0.192450090  -0.170798095<br>    8  0.000000000  0.384900179  0.000000000<br>    9  0.000000000  0.384900179  0.170798095<br>   10  0.000000000  0.384900179  -0.341596190<br>   11  0.000000000  0.384900179  -0.170798095<br>   12  0.000000000  -0.577350269  0.000000000<br>   13  0.000000000  -0.577350269  0.170798095<br>   14  0.000000000  -0.577350269  -0.341596190<br>   15  0.166666667  0.288675135  0.000000000<br>   16  0.166666667  0.288675135  0.170798095<br>   17  0.166666667  0.288675135  -0.341596190<br>   18  0.166666667  0.481125224  0.000000000<br>   19  0.166666667  0.481125224  0.170798095<br>   20  0.166666667  0.481125224  -0.341596190<br>   21  0.166666667  0.481125224  -0.170798095<br>   22  0.333333333  0.577350269  0.000000000<br>   23  0.333333333  0.577350269  0.170798095<br>   24  0.333333333  0.577350269  -0.341596190</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">For example, you can see the 7th point from pw.x is the 8th point from ph.x and so on.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Any suggestions and explanations are highly appreciated.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Sincerely,</p></div></div><p class="MsoNormal">Hari Paudyal</p><p class="MsoNormal"><span class="gmail-m_4402175496600331969DefaultFontHxMailStyle"><span style="font-size:12pt"><u></u> <u></u></span></span></p></div></div>_______________________________________________<br>
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