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Dear Paolo,</div>
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Thank you for the response. But I still have some questions about Vnl.</div>
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<li><span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">The terms appearing in the PP_BETA field are the same that I need to use for the calculation of </span><span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">[Vnl,r]?
This question is because I do not know if the self-consistent calculation modifies Vnl.</span></li></ul>
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<li><span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Can you give me some guidance on how to understand the format in which the PP_BETA field is written? Because I do not understand how to read that, and the guide
about .UPF format is not easy to understand to me.</span></li></ul>
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<li><span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">For ultra-soft pseudopotentials the calculation of Vnl from the data obtained in the .UPF file can be obtained directly? This question is because, as far as
I could read in the literature, for ultra-soft pseudopotentials the method of calculation of the non-local part differs from that of, for example, norm-conserving pseudopotentials. And I do not know if in
</span><span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">the PP_BETA field is stored the final result or there is another step(s) to do to obtain Vnl.</span></li></ul>
<div><font color="#000000" face="Calibri, Helvetica, sans-serif">Thank you in advance for your help.</font></div>
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<div><font color="#000000" face="Calibri, Helvetica, sans-serif">Best regards,</font></div>
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<div><font color="#000000" face="Calibri, Helvetica, sans-serif">M. Sc. Pábel Machado</font></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> en nombre de Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Enviado:</b> martes, 18 de junio de 2019 3:01 a. m.<br>
<b>Para:</b> Quantum ESPRESSO users Forum<br>
<b>Asunto:</b> Re: [QE-users] Information about non-local part of pseudopotentials</font>
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<div>The term [Vnl,x] is computed in routine LR_Response/commutator_Hx_psi.f90. The nonlocal terms of the pseudo-potentials are contained in the PP_BETA fields of the pseudopotential file</div>
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<div>Paolo<br>
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<div dir="ltr" class="x_gmail_attr">On Mon, Jun 10, 2019 at 3:46 AM pabel <<a href="mailto:p.j.001@hotmail.com" target="_blank">p.j.001@hotmail.com</a>> wrote:<br>
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Dear Quantum Espresso's team.</div>
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I am trying to obtain the oscillator strenght matrix element <n,k| exp(i(q+K)·r) |l,k+q> when q->0 using ultrasoft pseudopotentials, but I can not obtain the term [Vnl,r] because I do not know how to extract this information from the calculations . The question
is: ¿Where can I find the information about the non-local part of the pseudopotential from calculations using Quantum Espresso? or ¿Can I obtain this information directly from the .UPF file?</div>
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Best regards,</div>
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M. Sc. Pábel Machado<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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