Dear Paolo, Thank you for the response. But I still have some questions about Vnl.
* The terms appearing in the PP_BETA field are the same that I need to use for the calculation of [Vnl,r]? This question is because I do not know if the self-consistent calculation modifies Vnl. * 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. * 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 the PP_BETA field is stored the final result or there is another step(s) to do to obtain Vnl. Thank you in advance for your help. Best regards, M. Sc. Pábel Machado ________________________________ De: users <[email protected]> en nombre de Paolo Giannozzi <[email protected]> Enviado: martes, 18 de junio de 2019 3:01 a. m. Para: Quantum ESPRESSO users Forum Asunto: Re: [QE-users] Information about non-local part of pseudopotentials 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 Paolo On Mon, Jun 10, 2019 at 3:46 AM pabel <[email protected]<mailto:[email protected]>> wrote: Dear Quantum Espresso's team. 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? Best regards, M. Sc. Pábel Machado _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
