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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span lang=IT>Hi Hari <o:p></o:p></span></p><p class=MsoNormal><span lang=IT><o:p> </o:p></span></p><p class=MsoNormal><span lang=IT>They are generated by two different routines and probably with two different algorithms. <o:p></o:p></span></p><p class=MsoNormal><span lang=IT>Why are you worried about their ordering ? <o:p></o:p></span></p><p class=MsoNormal><span lang=IT><o:p> </o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>they are two different things. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>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.<o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'> <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'> 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. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Regards - Pietro <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:hpaudya1@binghamton.edu">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">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=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><p class=MsoNormal>Hi all,</p><div><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></p></div><div><p class=MsoNormal>Any suggestions and explanations are highly appreciated.</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Sincerely,</p></div></div><p class=MsoNormal>Hari Paudyal</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>