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Dear Quantum Espresso users,</div>
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I calculated PDOS for a molecule on an Ag layer where the S atom of the molecule forms a bond to the Ag layer. I have the following questions:</div>
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<div role="presentation" class="elementToProof">In the output, this S atom has d orbitals. Are these d orbitals representing the hybridization of S and Ag atoms, or did I do something wrong? I used the default value for nbnd in scf and nscf. Below is my input
for projwfc.in:</div>
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<span class="elementToProof">&PROJWFC</span></div>
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<span class="elementToProof"> prefix= 'a',</span></div>
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<span class="elementToProof"> outdir= './tmp/',</span></div>
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<span class="elementToProof"> filpdos= 'pdos.dat'</span></div>
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<span class="elementToProof"> emin=-30.0,</span></div>
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<span class="elementToProof"> emax=0,</span></div>
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<span class="elementToProof"> degauss = 0.01</span></div>
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<span class="elementToProof">/</span></div>
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<span class="elementToProof">-------------------------------------</span></div>
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<div role="presentation" class="elementToProof">Is there a reason why the PDOS for Ag atoms are all 0?</div>
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<span class="elementToProof">Thank you for your time,</span></div>
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<span class="elementToProof">Weilun Tang</span></div>
<pre class="elementToProof"><div class="elementToProof" style="white-space: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;"><span class="elementToProof">Department of Materials Science and Engineering</span></div><div class="elementToProof" style="white-space: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;"><span class="elementToProof">Iowa State University </span></div></pre>
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