<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thanks for the information and quick response.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Laurens</div>
<div>
<div id="appendonsend"></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Van:</b> users <users-bounces@lists.quantum-espresso.org> namens Giovanni Cantele <giovanni.cantele@spin.cnr.it><br>
<b>Verzonden:</b> donderdag 31 januari 2019 10:15<br>
<b>Aan:</b> Quantum Espresso users Forum<br>
<b>Onderwerp:</b> Re: [QE-users] Wrong number of k-points?</font>
<div> </div>
</div>
<div class="" style="word-wrap:break-word; line-break:after-white-space">The symmetry k -> -k is still present even though your system has no spatial symmetry. As such the number of k-points is halved.
<div class="">Giovanni</div>
<div class=""><br class="">
</div>
<div class="">PS from a quick google search I found for example this document you might find of help</div>
<div class=""><a href="https://people.sissa.it/~degironc/FIST/Slides/8%20Symmetry.pdf" class="">https://people.sissa.it/~degironc/FIST/Slides/8%20Symmetry.pdf</a><br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On 31 Jan 2019, at 10:09, Laurens Siemons <laurenssiemons@hotmail.be> wrote:</div>
<br class="x_Apple-interchange-newline">
<div class="">
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
Dear QE users,</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
<br class="">
</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
I'm running a relax calculation and I encountered something that I do not understand in the output file. I used a 2 2 1 1 1 0 Monkhorst-Pack grid in my input file (which is shown below) but the output file tells me I only have 2 k-points:</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
<br class="">
</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
<span class=""><br class="">
</span>
<div class=""> 116 H tau( 116) = ( 3.8845153 0.8033970 -0.3177301 )<br class="">
</div>
<div class=""> 117 H tau( 117) = ( 3.8658215 1.2769290 -0.3107519 )<br class="">
</div>
<div class=""> 118 H tau( 118) = ( 4.1682098 1.0557090 -0.6030099 )<br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> number of k points= 2<br class="">
</div>
<div class=""> cart. coord. in units 2pi/alat<br class="">
</div>
<div class=""> k( 1) = ( 0.0000000 0.0833333 -0.0984507), wk = 1.0000000<br class="">
</div>
<div class=""> k( 2) = ( 0.0000000 0.0833333 0.0984507), wk = 1.0000000<br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> Dense grid: 5866317 G-vectors FFT dimensions: ( 180, 160, 480)<br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> Smooth grid: 1484065 G-vectors FFT dimensions: ( 108, 96, 320)<br class="">
</div>
<span class=""></span><br class="">
</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
I would expect at least 4 k-point right? The system possesses no symmetry.</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
<br class="">
</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
Thanks in advance,</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
Laurens Siemons,</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
PhD, University of Antwerp</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
<br class="">
</div>
<div class="" style="font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; font-family:Calibri,Helvetica,sans-serif; font-size:12pt">
<span class="">&CONTROL<br class="">
</span>
<div class=""> calculation = 'relax'<br class="">
</div>
<div class=""> restart_mode = 'from_scratch'<br class="">
</div>
<div class=""> prefix = 'a101mpa1'<br class="">
</div>
<div class=""> tprnfor = .true.<br class="">
</div>
<div class=""> pseudo_dir = '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'<br class="">
</div>
<div class=""> outdir = '/scratch/antwerpen/204/vsc20442/TMP'<br class="">
</div>
<div class=""> wf_collect = .true.<br class="">
</div>
<div class=""> nstep = 100<br class="">
</div>
<div class="">/<br class="">
</div>
<div class="">&SYSTEM<br class="">
</div>
<div class=""> ibrav = 0<br class="">
</div>
<div class=""> A = 3.77449<br class="">
</div>
<div class=""> nat = 118<br class="">
</div>
<div class=""> ntyp = 5<br class="">
</div>
<div class=""> ecutwfc = 60<br class="">
</div>
<div class=""> ecutrho = 600<br class="">
</div>
<div class=""> spline_ps = .true.<br class="">
</div>
<div class="">/<br class="">
</div>
<div class="">&ELECTRONS<br class="">
</div>
<div class=""> electron_maxstep = 500<br class="">
</div>
<div class=""> diagonalization = 'david'<br class="">
</div>
<div class=""> conv_thr = 1.0d-10<br class="">
</div>
<div class=""> mixing_beta = 0.70<br class="">
</div>
<div class="">/<br class="">
</div>
<div class="">&IONS<br class="">
</div>
<div class=""> ion_dynamics = 'bfgs'<br class="">
</div>
<div class="">/<br class="">
</div>
<div class="">ATOMIC_SPECIES<br class="">
</div>
<div class=""> O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF<br class="">
</div>
<div class=""> Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF<br class="">
</div>
<div class=""> H 1.0079 H.wc-kjpaw_psl.1.0.0.UPF<br class="">
</div>
<div class=""> C 12.0107 C.wc-n-kjpaw_psl.1.0.0.UPF<br class="">
</div>
<div class=""> P 30.973761 P.wc-n-kjpaw_psl.1.0.0.UPF<br class="">
</div>
<div class="">ATOMIC_POSITIONS {crystal}<br class="">
</div>
<div class="">Ti 0 0.000000 0.026316 0 0 0<br class="">
</div>
<div class="">Ti 2/3 0.000000 0.026316 0 0 0<br class="">
</div>
<div class="">Ti 1/3 0.000000 0.026316 0 0 0<br class="">
</div>
<div class="">Ti 1/6 1/2 0.026316 0 0 0<br class="">
</div>
<div class="">Ti 1/2 1/2 0.026316 0 0 0<br class="">
</div>
<div class="">Ti 5/6 1/2 0.026316 0 0 0<br class="">
</div>
<div class="">Ti 0 0.995856 0.266326<br class="">
</div>
<div class="">Ti 1/3 0.995856 0.266326<br class="">
</div>
<div class="">Ti 2/3 0.995856 0.266326<br class="">
</div>
<div class="">Ti 1/6 0.495856 0.266326<br class="">
</div>
<div class="">Ti 1/2 0.495856 0.266326<br class="">
</div>
<div class="">Ti 5/6 0.495856 0.266326<br class="">
</div>
<div class="">Ti 0 0.989202 0.145250<br class="">
</div>
<div class="">Ti 1/3 0.989202 0.145250<br class="">
</div>
<div class="">...</div>
<div class="">...</div>
<div class="">...</div>
<div class=""><span class="">CELL_PARAMETERS {alat}<br class="">
</span>
<div class=""> 0.000000000000000 3.000000000000000 0.000000000000000<br class="">
</div>
<div class=""> 1.000000000000000 -0.000000000000000 -2.539341738883929<br class="">
</div>
<div class=""> 8.550000000000001 0.000000000000000 0.000000000000000<br class="">
</div>
<div class="">K_POINTS {automatic}<br class="">
</div>
<div class="">2 2 1 1 1 0<br class="">
</div>
<span class=""></span><br class="">
</div>
<span class=""> <span class="x_Apple-converted-space"> </span></span><br class="">
</div>
<div id="x_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<br class="">
<table class="" style="border-top-width:1px; border-top-style:solid; border-top-color:rgb(211,212,222)">
<tbody class="">
<tr class="">
<td class="" style="width:55px; padding-top:13px"><a href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank" class=""><img alt="" width="46" height="29" class="" style="width:46px; height:29px" src="https://ipmcdn.avast.com/images/icons/icon-envelope-tick-green-avg-v1.png"></a></td>
<td class="" style="width:470px; padding-top:12px; color:rgb(65,66,78); font-size:13px; font-family:Arial,Helvetica,sans-serif; line-height:18px">
Virus-free.<span class="x_Apple-converted-space"> </span><a href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank" class="" style="color:rgb(68,83,234)">www.avg.com</a></td>
</tr>
</tbody>
</table>
<a href="" width="1" height="1" class=""></a></div>
<span class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; float:none; display:inline!important">_______________________________________________</span><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<span class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; float:none; display:inline!important">users
mailing list</span><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<a href="mailto:users@lists.quantum-espresso.org" class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; orphans:auto; text-align:start; text-indent:0px; text-transform:none; white-space:normal; widows:auto; word-spacing:0px">users@lists.quantum-espresso.org</a><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; orphans:auto; text-align:start; text-indent:0px; text-transform:none; white-space:normal; widows:auto; word-spacing:0px">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
<div class="">
<div dir="auto" class="" style="color:rgb(0,0,0); letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; word-wrap:break-word; line-break:after-white-space">
<div dir="auto" class="" style="color:rgb(0,0,0); letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; word-wrap:break-word; line-break:after-white-space">
<div class="" style="text-align:start; text-indent:0px; word-wrap:break-word; line-break:after-white-space">
<div class="" style="text-align:start; text-indent:0px; word-wrap:break-word; line-break:after-white-space">
<span class="" style="color:rgb(0,0,0); letter-spacing:normal; text-transform:none; white-space:normal; word-spacing:0px">-- <br class="">
<br class="">
Giovanni Cantele, PhD</span></div>
<div class="" style="text-align:start; text-indent:0px; word-wrap:break-word; line-break:after-white-space">
<span class="" style="color:rgb(0,0,0); letter-spacing:normal; text-transform:none; white-space:normal; word-spacing:0px"><br class="">
CNR-SPIN<br class="">
c/o Dipartimento di Fisica<br class="">
Universita' di Napoli "Federico II"<br class="">
Complesso Universitario M. S. Angelo - Ed. 6<br class="">
Via Cintia, I-80126, Napoli, Italy</span></div>
<div class="" style="text-align:start; text-indent:0px; word-wrap:break-word; line-break:after-white-space">
<span class="" style="color:rgb(0,0,0); letter-spacing:normal; text-transform:none; white-space:normal; word-spacing:0px"><br class="">
e-mail: giovanni.cantele@spin.cnr.it</span></div>
<div class="" style="text-align:start; text-indent:0px; word-wrap:break-word; line-break:after-white-space">
<span class="" style="color:rgb(0,0,0); letter-spacing:normal; text-transform:none; white-space:normal; word-spacing:0px"> gcantele@gmail.com<br class="">
Phone: +39 081 676910<br class="">
Skype contact: giocan74<br class="">
Web page:<span class="x_Apple-converted-space"> </span></span>https://sites.google.com/view/giovanni-cantele</div>
</div>
</div>
</div>
</div>
<br class="">
</div>
</div>
</div>
</body>
</html>