<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><div>​Dear <br></div><div><span class="st">I am using Quantum ESPRESSO for post-processing and Critic2 for Bader analysis of a graphene based structure as follows:</span></div><div><span class="st"><br></span></div><ol id="ext-gen2424" start="1"><li> geometry optimization (relax) using pw.x and paw pesudo potential</li></ol><ol id="ext-gen2423" start="2"><li> all electron density (plot_num=21) using PP.x : PP21.cube</li></ol><ol id="ext-gen2422" start="3"><li>pseudo density (plot_num=0) using PP.x :PP0.cube</li></ol>
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and this is the bader.cri file:<br>
crystal PP0.cube<br>
load PP21.cube id rhoae<br>
load PP0.cube id rhops<br>
integrable rhops<br>
yt<br>
<br>
this is the bader.cro with an error: ERROR(external_crystal): No cell geometry specification<br><div> Any advice and suggestions will be greatly appreciated!</div><div><br></div><div>Best Regards.</div><div>Parisa<br></div><pre><a href="https://www.travellerspoint.com/forum.cfm?thread=14067"><h3 class="LC20lb"><br></h3></a></pre><br>
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Best regards,<br>
Parisa<span class="st">-<br></span><div><span class="st"><em><br></em></span></div></body></html><pre>
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