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Dear QE users,</div>
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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>
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<div> 116 H tau( 116) = ( 3.8845153 0.8033970 -0.3177301 )<br>
</div>
<div> 117 H tau( 117) = ( 3.8658215 1.2769290 -0.3107519 )<br>
</div>
<div> 118 H tau( 118) = ( 4.1682098 1.0557090 -0.6030099 )<br>
</div>
<div><br>
</div>
<div> number of k points= 2<br>
</div>
<div> cart. coord. in units 2pi/alat<br>
</div>
<div> k( 1) = ( 0.0000000 0.0833333 -0.0984507), wk = 1.0000000<br>
</div>
<div> k( 2) = ( 0.0000000 0.0833333 0.0984507), wk = 1.0000000<br>
</div>
<div><br>
</div>
<div> Dense grid: 5866317 G-vectors FFT dimensions: ( 180, 160, 480)<br>
</div>
<div><br>
</div>
<div> Smooth grid: 1484065 G-vectors FFT dimensions: ( 108, 96, 320)<br>
</div>
<span></span><br>
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I would expect at least 4 k-point right? The system possesses no symmetry.</div>
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Thanks in advance,</div>
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Laurens Siemons,</div>
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PhD, University of Antwerp</div>
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<span>&CONTROL<br>
</span>
<div> calculation = 'relax'<br>
</div>
<div> restart_mode = 'from_scratch'<br>
</div>
<div> prefix = 'a101mpa1'<br>
</div>
<div> tprnfor = .true.<br>
</div>
<div> pseudo_dir = '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'<br>
</div>
<div> outdir = '/scratch/antwerpen/204/vsc20442/TMP'<br>
</div>
<div> wf_collect = .true.<br>
</div>
<div> nstep = 100<br>
</div>
<div>/<br>
</div>
<div>&SYSTEM<br>
</div>
<div> ibrav = 0<br>
</div>
<div> A = 3.77449<br>
</div>
<div> nat = 118<br>
</div>
<div> ntyp = 5<br>
</div>
<div> ecutwfc = 60<br>
</div>
<div> ecutrho = 600<br>
</div>
<div> spline_ps = .true.<br>
</div>
<div>/<br>
</div>
<div>&ELECTRONS<br>
</div>
<div> electron_maxstep = 500<br>
</div>
<div> diagonalization = 'david'<br>
</div>
<div> conv_thr = 1.0d-10<br>
</div>
<div> mixing_beta = 0.70<br>
</div>
<div>/<br>
</div>
<div>&IONS<br>
</div>
<div> ion_dynamics = 'bfgs'<br>
</div>
<div>/<br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF<br>
</div>
<div> Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF<br>
</div>
<div> H 1.0079 H.wc-kjpaw_psl.1.0.0.UPF<br>
</div>
<div> C 12.0107 C.wc-n-kjpaw_psl.1.0.0.UPF<br>
</div>
<div> P 30.973761 P.wc-n-kjpaw_psl.1.0.0.UPF<br>
</div>
<div>ATOMIC_POSITIONS {crystal}<br>
</div>
<div>Ti 0 0.000000 0.026316 0 0 0<br>
</div>
<div>Ti 2/3 0.000000 0.026316 0 0 0<br>
</div>
<div>Ti 1/3 0.000000 0.026316 0 0 0<br>
</div>
<div>Ti 1/6 1/2 0.026316 0 0 0<br>
</div>
<div>Ti 1/2 1/2 0.026316 0 0 0<br>
</div>
<div>Ti 5/6 1/2 0.026316 0 0 0<br>
</div>
<div>Ti 0 0.995856 0.266326<br>
</div>
<div>Ti 1/3 0.995856 0.266326<br>
</div>
<div>Ti 2/3 0.995856 0.266326<br>
</div>
<div>Ti 1/6 0.495856 0.266326<br>
</div>
<div>Ti 1/2 0.495856 0.266326<br>
</div>
<div>Ti 5/6 0.495856 0.266326<br>
</div>
<div>Ti 0 0.989202 0.145250<br>
</div>
<div>Ti 1/3 0.989202 0.145250<br>
</div>
<div>...</div>
<div>...</div>
<div>...</div>
<div><span>CELL_PARAMETERS {alat}<br>
</span>
<div> 0.000000000000000 3.000000000000000 0.000000000000000<br>
</div>
<div> 1.000000000000000 -0.000000000000000 -2.539341738883929<br>
</div>
<div> 8.550000000000001 0.000000000000000 0.000000000000000<br>
</div>
<div>K_POINTS {automatic}<br>
</div>
<div>2 2 1 1 1 0<br>
</div>
<span></span><br>
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