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<div class="">Dear Oleksandr and QE friends,</div>
<div class=""><br class="">
</div>
<div class="">Is centering ( symmetrical with respect to z=0) of the supercell a general requirement? I do recall that I build up a Pd(111) slab, the same way as I did for the Pd(533) slab. In the Pd(111) case, I didn’t apply centering and the program (pw.x)
was still able to detect and to use the inversion center.</div>
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<blockquote type="cite" class="">
<div class="">On 3 Jun 2019, at 11:13, Oleksandr Motornyi <<a href="mailto:oleksandr.motornyi@polytechnique.edu" class="">oleksandr.motornyi@polytechnique.edu</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div text="#000000" bgcolor="#FFFFFF" class="">
<p class="">Dear Willem</p>
<p class="">It is likely due to the fact that the slab in your supercell is not centered, i.e. your atoms coordinate along z axis spans from 1.14 to 12.54. I believe that if you want the code fo find inversion symmetry correctly you need it to be symmetrical
with respect to z=0, i.e. it should span form h/2 to -h/2. <br class="">
</p>
<p class="">P.S. Also it is better to avoid using ibrav=0 and Cell params and use the ibrav value. I would recommend you to try and generate the slab using gener_3d_slab.x code of thermo_pw module (<a class="moz-txt-link-freetext" href="https://dalcorso.github.io/thermo_pw/">https://dalcorso.github.io/thermo_pw/</a>)</p>
<p class="">Best regards,</p>
<p class="">Oleksandr</p>
</div>
</div>
</blockquote>
<blockquote type="cite" class="">
<div class="">
<div text="#000000" bgcolor="#FFFFFF" class="">
<p class=""></p>
<div class="moz-cite-prefix">On 03/06/2019 11:01, Offermans Willem wrote:<br class="">
</div>
<blockquote type="cite" cite="mid:B784D2AE-09E9-4F12-9ACB-91AB0DFC95F1@Vito.be" class="">
<div class="">Dear QE friends,</div>
<div class=""><br class="">
</div>
<div class="">I’m calculating stepped Pd surfaces (Pd533).</div>
<div class=""><br class="">
</div>
<div class="">My palladium slab model has an inversion center. I define one half of the atoms and generate the other half by using the inversion center.</div>
<div class=""><br class="">
</div>
<div class="">The input and only part of the output file is given below.</div>
<div class=""><br class="">
</div>
<div class="">pw.x program is not able to detect and to use the symmetry (inversion center).</div>
<div class=""><br class="">
</div>
<div class="">At first, I thought I made a mistake in the definition. Running abinit with the same model showed me that the symmetry could be detected</div>
<div class="">and that the definition of the atomic positions is fine.</div>
<div class=""><br class="">
</div>
<div class="">Why can't QE detect and use the symmetry? </div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><snip></div>
<div class="">
<div class="">&CONTROL</div>
<div class=""> verbosity = 'high'</div>
<div class=""> tprnfor = .true.</div>
<div class=""> pseudo_dir = './'</div>
<div class="">/</div>
<div class="">&SYSTEM</div>
<div class=""> ecutwfc = 35</div>
<div class=""> ecutrho = 140</div>
<div class=""> occupations = 'smearing'</div>
<div class=""> degauss = 1e-05</div>
<div class=""> ntyp = 1</div>
<div class=""> nat = 38</div>
<div class=""> ibrav = 0</div>
<div class="">/</div>
<div class="">&ELECTRONS</div>
<div class=""> electron_maxstep = 200</div>
<div class=""> conv_thr = 0.0001</div>
<div class=""> mixing_beta = 0.3</div>
<div class="">/</div>
<div class="">&IONS</div>
<div class="">/</div>
<div class="">&CELL</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">Pd 106.42 Pd.pbe-n-kjpaw_psl.0.2.2.UPF</div>
<div class=""><br class="">
</div>
<div class="">K_POINTS automatic</div>
<div class="">2 3 1 0 0 0</div>
<div class=""><br class="">
</div>
<div class="">CELL_PARAMETERS angstrom</div>
<div class="">5.58600000000000 0.00000000000000 0.00000000000000</div>
<div class="">4.18950000000000 8.86896616015644 -2.28047495053114</div>
<div class="">0.00000000000000 0.00000000000000 18.24379960424911</div>
<div class=""><br class="">
</div>
</div>
<div class="">
<div class="">ATOMIC_POSITIONS angstrom</div>
<div class="">Pd 4.1896396500 8.8680792635 1.1404655228 </div>
<div class="">Pd 2.7930000000 0.0000000000 3.4207124258 </div>
<div class="">Pd 1.3965000000 2.4188089528 3.4207124258 </div>
<div class="">Pd 4.1895000000 2.4188089528 3.4207124258 </div>
<div class="">Pd 2.7930000000 4.8376179055 3.4207124258 </div>
<div class="">Pd 5.5860000000 4.8376179055 3.4207124258 </div>
<div class="">Pd 4.1895000000 7.2564268583 3.4207124258 </div>
<div class="">Pd 6.9825000000 7.2564268583 3.4207124258 </div>
<div class="">Pd 1.3965000000 0.8062696509 5.7011873763 </div>
<div class="">Pd 4.1895000000 0.8062696509 5.7011873763 </div>
<div class="">Pd 2.7930000000 3.2250786037 5.7011873763 </div>
<div class="">Pd 5.5860000000 3.2250786037 5.7011873763 </div>
<div class="">Pd 4.1895000000 5.6438875565 5.7011873763 </div>
<div class="">Pd 6.9825000000 5.6438875565 5.7011873763 </div>
<div class="">Pd 5.5860000000 8.0626965092 5.7011873763 </div>
<div class="">Pd 8.3790000000 8.0626965092 5.7011873763 </div>
<div class="">Pd 2.7930000000 1.6125393018 7.9816623269 </div>
<div class="">Pd 5.5860000000 1.6125393018 7.9816623269 </div>
<div class="">Pd 4.1895000000 4.0313482546 7.9816623269 </div>
<div class="">Pd 6.9825000000 4.0313482546 7.9816623269 </div>
<div class="">Pd 5.5860000000 6.4501572074 7.9816623269 </div>
<div class="">Pd 8.3790000000 6.4501572074 7.9816623269 </div>
<div class="">Pd 2.7930000000 0.0000000000 10.2621372774 </div>
<div class="">Pd -0.0000000000 0.0000000000 10.2621372774 </div>
<div class="">Pd 4.1895000000 2.4188089528 10.2621372774 </div>
<div class="">Pd 1.3965000000 2.4188089528 10.2621372774 </div>
<div class="">Pd 5.5860000000 4.8376179055 10.2621372774 </div>
<div class="">Pd 2.7930000000 4.8376179055 10.2621372774 </div>
<div class="">Pd 6.9825000000 7.2564268583 10.2621372774</div>
<div class="">Pd 4.1895000000 7.2564268583 10.2621372774 </div>
<div class="">Pd 4.1895000000 0.8062696509 12.5426122279 </div>
<div class="">Pd 1.3965000000 0.8062696509 12.5426122279 </div>
<div class="">Pd 5.5860000000 3.2250786037 12.5426122279 </div>
<div class="">Pd 2.7930000000 3.2250786037 12.5426122279 </div>
<div class="">Pd 6.9825000000 5.6438875565 12.5426122279 </div>
<div class="">Pd 4.1895000000 5.6438875565 12.5426122279 </div>
<div class="">Pd 8.3790000000 8.0626965092 12.5426122279 </div>
<div class="">Pd 5.5858603500 8.0635834058 12.5423841804 </div>
<div class=""><br class="">
</div>
<div class=""></snip></div>
</div>
<div class=""><br class="">
</div>
<div class="">Part of the output:</div>
<div class=""><br class="">
</div>
<div class=""><snip></div>
<div class="">
<div class=""> Program PWSCF v.6.2.2 starts on 3Jun2019 at 10:44:39 </div>
<div class=""><br class="">
</div>
<div class=""> This program is part of the open-source Quantum ESPRESSO suite</div>
<div class=""> for quantum simulation of materials; please cite</div>
<div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div class=""> URL <a href="http://www.quantum-espresso.org/" class="" moz-do-not-send="true">
http://www.quantum-espresso.org</a>", </div>
<div class=""> in publications or presentations arising from this work. More details at</div>
<div class=""> <a href="http://www.quantum-espresso.org/quote" class="" moz-do-not-send="true">http://www.quantum-espresso.org/quote</a></div>
<div class=""><br class="">
</div>
<div class=""> Serial version</div>
</div>
<div class="">…</div>
<div class="">...</div>
<div class=""><br class="">
</div>
<div class="">
<div class=""> No symmetry found</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> s frac. trans.</div>
<div class=""><br class="">
</div>
<div class=""> isym = 1 identity </div>
<div class=""><br class="">
</div>
<div class=""> cryst. s( 1) = ( 1 0 0 )</div>
<div class=""> ( 0 1 0 )</div>
<div class=""> ( 0 0 1 )</div>
<div class=""><br class="">
</div>
<div class=""> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )</div>
<div class=""> ( 0.0000000 1.0000000 0.0000000 )</div>
<div class=""> ( 0.0000000 0.0000000 1.0000000 )</div>
<div class=""><br class="">
</div>
</div>
<div class="">…</div>
<div class="">...</div>
<div class=""></snip></div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<br class="">
<div class="">
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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<pre class="moz-signature" cols="72">--
Oleksandr Motornyi
PhD candidate
Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)</pre>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
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