[QE-users] Atomic code: writing the l-dependent pseudopotentials

[Mahmoud Payami Shabestari]

Dear Davide,

Hi, and thank you so much for your comment.

May I add those lines in ld1_writeout.f90/write_pseudo.f90 instead of 
descreening.f90 subroutine?



Best regards,

Mahmoud







From: Davide Ceresoli <davide.ceresoli at cnr.it>
To: users at lists.quantum-espresso.org
Date: Mon, 8 Feb 2021 13:10:15 +0100
Subject: Re: [QE-users] Atomic code: writing the l-dependent 
pseudopotentials


You can try with these three lines lines:
   do n=1,grid%mesh
      write(99,'(5e18.8)') grid%r(n),((vnl(n,l,1)+vpsloc(n)),l=0,lmax)
   end do
right after variables declaration in atomic/src/descreening.f90

HTH.
D.



On 2/7/21 10:48 PM, Mahmoud Payami Shabestari wrote:
> Dear All,
> To make more specific my question in my previous post to the list, the 
question
> is posed in a clearer way:
> According to the paper *K. Laasonen et al, PRB47 (16), 10142(1993) *, the 
USPP
> is fully determined by the quantities: V_{loc}^{ion}(r), D_{nm}^{(0)},
> Q_{nm}(r), and beta_n(r).
> I would like to study HARDNESS vs SOFTNESS of the generated pseudopots 
with LD1
> code. The files potentially accessible are available by specifying 
*file_chi,
> file_beta, file_qvan, file_screen*.
> Unfortunately, I do not know how to use the written files to extract the 
needed
> information.
> Any comments is highly appreciated.
> Best regards,
> Mahmoud Payami
> AEOI, Tehran, Iran
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