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<p id="reply-intro">El 2023-10-11 10:31, 马雨薇 escribió:</p>
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<div class="pre" style="margin: 0; padding: 0; font-family: monospace">Dear Sir,<br /> Thank you very much for your patience in answering my questions.<br /> I don't know how to create a pseudopotential with a hole in the core. Do you still have the input file when you used the TDDFT module to solve the absorption spectrum of metal Al? Could you show me? Thank you very much again.<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>For sure, I'm glad to help.</p>
<p>First of all, and acording to a tutorial, you have to use the ld1.x to creat the pseudopotential (pp) with the hole moving one electron from the core to an unocupied orbital (you have to know the electronic transition). The ld1.x also gives you the Al.wfs that you need after. Then you'll have two pp: one without core hole (mean Al.UPF) and other with the core hole (Al-h.UPF), and that means there are two species.</p>
<p>The next step is the scf calculation, I used this input:</p>
<p>&control<br />calculation='scf',<br />prefix='kao',<br />restart_mode='from_scratch',<br />pseudo_dir = "./",<br />outdir='./outdir/',<br />/<br />&system <br />ibrav= 0, nat= 34, ntyp= 5,<br />ecutwfc = 50<br />nbnd=150<br />occupations='smearing',<br />tot_charge=1<br />smearing='gauss',<br />degauss=0.01,<br />input_dft='PBE',<br />nspin = 2,<br />!starting_magnetization(1)=1.0, <br />starting_magnetization(2)=1.0,<br />tot_magnetization=0,<br />/<br />&ELECTRONS<br />/<br />CELL_PARAMETERS (angstrom)<br />ATOMIC_SPECIES<br />Al 26.9815 Al.UPF<br />Alh 26.9815 Al-h.UPF<br />Si 28.0860 Si.wc.EFG.UPF<br />O 15.9994 O.wc.EFG.UPF<br />H 1.00797 H.wc.EFG.UPF</p>
<p>You have to pay attention to the system's charge and the spin if is necessary. Finally you can do the xspectra calculation using the xiabs=2 (because is the absorbing specie's position in the scf input). I'll let you this tutorial that you can find on internet (<a href="https://indico.ictp.it/event/a11191/session/17/contribution/9/material/0/0.pdf">https://indico.ictp.it/event/a11191/session/17/contribution/9/material/0/0.pdf</a>). If you need something else you can write to me (<a href="mailto:ivanp@cetmic.unlp.edu.ar">ivanp@cetmic.unlp.edu.ar</a>)</p>
<p>Best wishes!</p>
<p>Polcowñuk Ivan</p>
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