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<div class="">Dear QE friends,</div>
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</div>
<div class="">I’m calculating stepped Pd surfaces (Pd533).</div>
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</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>
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</div>
<div class="">The input and only part of the output file is given below.</div>
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</div>
<div class="">pw.x program is not able to detect and to use the symmetry (inversion center).</div>
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</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>
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</div>
<div class="">Why can't QE detect and use the symmetry? </div>
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</div>
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</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>
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</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">Pd 106.42 Pd.pbe-n-kjpaw_psl.0.2.2.UPF</div>
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</div>
<div class="">K_POINTS automatic</div>
<div class="">2 3 1 0 0 0</div>
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</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>
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</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>
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</div>
<div class="">Part of the output:</div>
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</div>
<div class=""><snip></div>
<div class="">
<div class=""> Program PWSCF v.6.2.2 starts on 3Jun2019 at 10:44:39 </div>
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</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="">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="">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>
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</div>
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<div class=""> No symmetry found</div>
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</div>
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</div>
<div class=""> s frac. trans.</div>
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</div>
<div class=""> isym = 1 identity </div>
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</div>
<div class=""> cryst. s( 1) = ( 1 0 0 )</div>
<div class=""> ( 0 1 0 )</div>
<div class=""> ( 0 0 1 )</div>
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</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>
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</div>
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</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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