<div dir="ltr"><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Nov 8, 2020 at 4:30 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</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">Send users mailing list submissions to<br>
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Today's Topics:<br>
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1. Re: Mismatch between k-points from scf.out and q-point from<br>
system.dyn0 (Paolo Giannozzi)<br>
<br>
<br>
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Message: 1<br>
Date: Sat, 7 Nov 2020 19:14:02 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Mismatch between k-points from scf.out and<br>
q-point from system.dyn0<br>
Message-ID:<br>
<<a href="mailto:CAPMgbCvHhL3-ZOuySWvLEeF_322XOTVMMRZQ1%2B9Wfw77CGE_JQ@mail.gmail.com" target="_blank">CAPMgbCvHhL3-ZOuySWvLEeF_322XOTVMMRZQ1+9Wfw77CGE_JQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Fri, Nov 6, 2020 at 11:14 PM Ashis Kundu <<a href="mailto:ashiskundu174@gmail.com" target="_blank">ashiskundu174@gmail.com</a>> wrote:<br>
<br>
Why is there a mismatch between k-points from SCF and q-point from<br>
> system.dyn0 (phonon calculation)?<br>
> [...] Ideally they should be the same<br>
><br>
<br>
they are the same, but the algorithms for generation and selection of the<br>
irreducible sector are different for the two grids so the ordering and sign<br>
may differ. Each of the points in the first set is either equal to or<br>
equivalent to a point of the second set.</blockquote><div> </div><div>I understand it, but I have never encountered this mismatch (though not really) before where the system has a different ibrav number than 7. <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <br></blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Please let me know if I am doing something wrong.<br>
><br>
<br>
you aren't doing anything wrong. Or maybe you are: the scf input you sent<br>
cannot produce the k-point grid you listed<br></blockquote><div><br></div><div>Sorry I have given the wrong k-mesh. Actually, I generated the listed k-points using 3x3x3.</div><div><br></div><div><br></div><div><br></div><div>Best regards,</div><div>Ashis </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
><br>
> The k-points generated from SCF<br>
><br>
> number of k points= 8 Methfessel-Paxton smearing, width (Ry)=<br>
> 0.0200<br>
> cart. coord. in units 2pi/alat<br>
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741<br>
> k( 2) = ( -0.3333333 0.0000000 0.0977788), wk = 0.2962963<br>
> k( 3) = ( -0.3333333 0.3333333 0.1955577), wk = 0.5925926<br>
> k( 4) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.2962963<br>
> k( 5) = ( 0.0000000 0.0000000 0.1955577), wk = 0.1481481<br>
> k( 6) = ( 0.6666667 0.0000000 -0.0000000), wk = 0.1481481<br>
> k( 7) = ( 0.0000000 -0.3333333 -0.0977788), wk = 0.2962963<br>
> k( 8) = ( 0.0000000 0.6666667 0.0000000), wk = 0.1481481<br>
><br>
> q-point from phonon calculations (a mesh of 3x3x3 is used)<br>
><br>
> 0.00000000 0.00000000 0.00000000<br>
> -0.33333333 0.00000000 0.09777884<br>
> 0.00000000 0.33333333 0.09777884<br>
> -0.33333333 0.33333333 0.19555767<br>
> 0.33333333 0.33333333 -0.00000000<br>
> 0.00000000 0.00000000 0.19555767<br>
> 0.66666667 0.00000000 -0.00000000<br>
> 0.00000000 -0.66666667 -0.00000000<br>
><br>
> Below are the SCF and phonon input file<br>
><br>
> <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
> -----<br>
> &control<br>
> calculation = 'scf'<br>
> prefix = 'TaP'<br>
> pseudo_dir = '../pp'<br>
> outdir = './'<br>
> wf_collect = .true.<br>
> tprnfor = .true.<br>
> tstress = .true.<br>
> /<br>
> &system<br>
> ibrav = 7<br>
> celldm(1) = 6.173529611<br>
> celldm(3) = 3.409054<br>
> nat = 4<br>
> ntyp = 2<br>
> ecutwfc = 100<br>
> occupations = 'smearing'<br>
> smearing = 'mp'<br>
> degauss = 0.02<br>
> /<br>
> &electrons<br>
> diagonalization = 'david'<br>
> mixing_beta = 0.7<br>
> conv_thr = 1.0d-10<br>
> /<br>
> ATOMIC_SPECIES<br>
> Ta 180.948 Ta.pw-mt_fhi.UPF<br>
> P 30.974 P.pw-mt_fhi.UPF<br>
> ATOMIC_POSITIONS {alat}<br>
> Ta 0.0000000 0.0000000 -0.0044625<br>
> Ta 0.0000000 0.5000000 0.8478074<br>
> P 0.0000000 0.0000000 1.4178478<br>
> P 0.5000000 0.0000000 0.5655748<br>
> K_POINTS {automatic}<br>
> 15 15 15 0 0 0<br>
><br>
> <a href="http://ph.in" rel="noreferrer" target="_blank">ph.in</a><br>
> ----<br>
> phonon<br>
> &inputph<br>
> prefix = 'TaP'<br>
> fildyn = 'TaP.dyn'<br>
> fildvscf = 'dvscf'<br>
> ldisp = .true.<br>
> epsil = .false.<br>
> nq1 = 3<br>
> nq2 = 3<br>
> nq3 = 3<br>
> tr2_ph = 1.0d-14<br>
> /<br>
><br>
><br>
> Best regards,<br>
> Ashis<br>
> _______________________________________________<br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span><span>_____________________________________</span></span><br><div dir="ltr"><span>Institute for Advanced Study<br></span></div><div dir="ltr"><span>Shenzhen University<br></span></div><div dir="ltr"><span>Shenzhen,Guangdong,China</span><br> Ph.: 13143400965<br> E-mail: <a href="mailto:ashiskundu174@gmail.com" target="_blank">ashiskundu174@gmail.com</a></div><div> <span><span><a href="mailto:k.ashis@szu.edu.cn" target="_blank">k.ashis@szu.edu.cn</a></span></span> <br></div><div dir="ltr">______________________________________</div></div></div></div></div></div></div></div></div>