<div dir="ltr"><div>I do not get any fractional translation with the last QE version (it uses a smarter, or less dumb, algorithm to find only valid fractional translations). You may find 4 symmetry operations if you translate the origin in the x direction. I do not think there are other symmetry operations<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jan 11, 2016 at 3:48 PM, 한우현 <span dir="ltr"><<a href="mailto:hanwooh@kaist.ac.kr" target="_blank">hanwooh@kaist.ac.kr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="font-family:돋움;font-size:14.6667px;line-height:normal;margin-top:0px;margin-bottom:0px">
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px">Hello!</p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"> </p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px">I'm trying to calculate band structures for boron monolayer.</p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"> </p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px">So I did scf calculation but there were some errors as below:</p>
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<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px">2 Sym. Ops. (no inversion) found<br> (note: 6 additional sym.ops. were found but ignored<br> their fractional translations are incommensurate with FFT grid)<br><br></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px">Since I want to get phonon dispersion curves for same structure, I can't use a 'use_all_frac' option and I think that I have to use 'nr1, nr2, nr3' options.</p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"> </p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px">Here is my question: <span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px">How can I choose good nr1, nr2, nr3. that are commesurate with fractional translations.</span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px"><br></span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px">Thank you.</span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px"><br></span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px">* My input file is attatched</p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px"><br></span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px">----------------------------------------------------------------------------------------</span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px"><br></span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px"><br></span></p>
<p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"><span style="font-size:14.6667px;line-height:14.08px;font-family:돋움;margin-top:0px;margin-bottom:0px">&control<br> calculation='scf',<br> prefix='B',<br> pseudo_dir = '../../pseudo/',<br> outdir='./',<br> tprnfor = .true.,<br> tstress = .true.,<br> /<br> &system<br> ibrav = 0, nat= 2, ntyp= 1,<br> ecutwfc =60.0, ecutrho = 600,<br> occupations='smearing', smearing='gaussian', degauss=0.01,<br> /<br> &electrons<br> conv_thr = 1.0d-8<br> mixing_beta= 0.7<br><br> /<br>CELL_PARAMETERS (angstrom)<br> 1.61891208172746 0.00000000000000 0.00000000000000<br> 0.00000000000000 2.87387342970566 0.00000000000000<br> 0.00000000000000 0.00000000000000 10.00000000000000<br>ATOMIC_SPECIES<br> B 10.81 B.pbe-n-van_ak.UPF<br>ATOMIC_POSITIONS (crystal)<br>B 0.24494936440805 0.50000000000000 0.91277120106241<br>B 0.74494902781767 0.00000000000000 0.00000000000000<br>K_POINTS AUTOMATIC<br>24 24 1 0 0 0<br></span></p>
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</div><p style="font-family:돋움;font-size:14.6667px;line-height:14.08px;margin-top:0px;margin-bottom:0px"> </p>
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