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<p class="MsoNormal"><span lang="EN-US">Dear subscribers and developers, <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I’m a new user (2<sup>nd</sup> year master student) on Quantum Espresso and I’m trying to get used to it. I tested few simple structures like Si fcc, NaCl fcc and Urea tertragonal P. My goal is determining Cohesive energy
of the crystal structure. <o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">1-<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">For the Si fcc, I followed the tutorial and get values, but I’m not sure I can rely on my results. I obtained different value for the final energy
</span><a href="https://materialsproject.org/materials/mp-149/"><span lang="EN-US">https://materialsproject.org/materials/mp-149/</span></a><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">output ex_Si<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">2-<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">To make sure I understood what I made, I did it again for an ionic crystal NaCl (a model of calculation for cohesive energy). I encountered some problems. First, the total energy, again, let me suspicious compared
to results (for scf calculation and ionic relaxation) in the literature. Second, I started to meet problems with the PP, but I quickly resolved it.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">output ex_NaCl<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">3-<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">Finally, my goal is perform this kind of calculation for organic molecules. I tried it on Urea tetragonal P. Now, I am really stuck on the use of PP. I have chosen adapted PP, but I still get errors from the
output. I tried various possibilities of PP, but it ended the same. Can you please explain me what kind PP should I choose for my calculation (even if I tried with all of them on your website) and why ?
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Here are the output errors <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Input and output Urea<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">One more question: How can I open the file charge-density.dat I know it’s binary coded so I tried to open it with XCrysDen. Unfortunately, it crashes all the time.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you for your help<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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