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<p id="reply-intro">El 2023-10-11 06:05, 马雨薇 escribió:</p>
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<div class="pre" style="margin: 0; padding: 0; font-family: monospace">Hello Sir,<br /> I am a first-year graduate student at Lanzhou University in China.<br /> I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the trouble. When I calculate the system with only carbon atoms, I can start from the scf calculation, and then do the lanczos iteration, and the spectrum in the last step can be calculated normally. But the system containing the metal suggests that the module does not extend to the metal. Can the absorption spectrum of the metal be calculated by Quantum Espresso? However, I found that the system containing metal was optimized from vc-relax, and then scf, lanczos, spectrum, etc., could be calculated normally. What is the reason for this?<br /> I'm looking forward to your reply. Thank you in advance. <br /> Best wishes!<br /> Yours sincerely,<br /> Yuwei Ma.<br />_______________________________________________<br />The Quantum ESPRESSO community stands by the Ukrainian<br />people and expresses its concerns about the devastating<br />effects that the Russian military offensive has on their<br />country and on the free and peaceful scientific, cultural,<br />and economic cooperation amongst peoples<br />_______________________________________________<br />Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank" rel="noopener noreferrer">www.max-centre.eu</a>)<br />users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" rel="noopener noreferrer">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br /><br /></div>
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<p>Hello</p>
<p>I've worked with the xspectra and I've also had problems with metallic sistems. In my case I was working with Al, to solved the problem I added charge to the scf input, I mean one positive charge. I don't know If you're following the tutorial, but first you have to create a pseudopotential with a hole in the core, because of that the final system takes a positive charge. If that don't work for you pay attention to the number of absorbent species,there should only be one per calculation.</p>
<p>Finally if your problem remains I can recommend you a program who takes the relaxed structure form QE and simulates an absorption spectrum. </p>
<pre>Best wishes!<br />Polcowñuk Ivan<br /><br /><strong>Centro de Tecnología de recursos Minerales y Cerámica (CETMIC)<br />UNLP-CIC-CONICET, Argentina</strong><br />ivanp@cetmic.unlp.edu.ar</pre>
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