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<p>Dear Yuwei,</p>
<p><br>
</p>
<p><span style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:13.333333px">> If the metal system is optimized first (vc-relax), then scf, lanczos.x and spectrum.x. The absorption
spectrum calculated at this point is not the absorption spectrum of the metal, right? Because the metal has relaxed into a nonmetallic state. Is that right?</span><br>
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<p>You need to check your output files and verify whether the system relaxed to the non-metallic ground state.</p>
<p><br>
</p>
<p><span style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:13.333333px">> If I want to use Quantum espresso to calculate the absorption spectrum of a metal are there any other
modules or methods? I am very much looking forward to your reply.</span><br>
</p>
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<p>I guess you can try Yambo. It is interfaced with QE. But I am not aware whether the absorption spectroscopy within TDDFT in Yambo is implemented for metals. You can check.</p>
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<p>HTH</p>
<p><br>
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<p>Iurii</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of ΒνΣκή± <mayw2023@lzu.edu.cn><br>
<b>Sent:</b> Wednesday, October 11, 2023 3:01:07 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems</font>
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<div class="PlainText">Dear Iurii,<br>
Thank you very much for your reply.<br>
If the metal system is optimized first (vc-relax), then scf, lanczos.x and spectrum.x. The absorption spectrum calculated at this point is not the absorption spectrum of the metal, right? Because the metal has relaxed into a nonmetallic state. Is that right?
If I want to use Quantum espresso to calculate the absorption spectrum of a metal are there any other modules or methods? I am very much looking forward to your reply.<br>
Yours sincerely,<br>
Yuwei Ma.<br>
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