<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">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="Apple-interchange-newline"><div class=""><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class="">Dear QE users,</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class="">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 style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class=""><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 style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class="">I would expect at least 4 k-point right? The system possesses no symmetry.</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class="">Thanks in advance,</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class="">Laurens Siemons,</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class="">PhD, University of Antwerp</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;" class=""><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="Apple-converted-space"> </span></span><br class=""></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" style="caret-color: rgb(0, 0, 0); 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<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><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 style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">e-mail: giovanni.cantele@spin.cnr.it</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> gcantele@gmail.com<br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span>https://sites.google.com/view/giovanni-cantele</div></div></div></div>
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