[QE-users] Information about non-local part of pseudopotentials

[pabel]

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 <users-bounces at lists.quantum-espresso.org> en nombre de Paolo Giannozzi <p.giannozzi at gmail.com>
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 <p.j.001 at hotmail.com<mailto:p.j.001 at hotmail.com>> 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
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