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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Dear Davide,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Hi, and thank you so much for your comment.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">May I add those lines in ld1_writeout.f90/write_pseudo.f90 instead of descreening.f90 subroutine?</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Best regards,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Mahmoud</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: Davide Ceresoli <davide.ceresoli@cnr.it><br />
To: users@lists.quantum-espresso.org<br />
Date: Mon, 8 Feb 2021 13:10:15 +0100<br />
Subject: Re: [QE-users] Atomic code: writing the l-dependent pseudopotentials<br />
<div style="font-family: monospace, courier new, courier">You can try with these three lines lines:<br />
do n=1,grid%mesh<br />
write(99,'(5e18.8)') grid%r(n),((vnl(n,l,1)+vpsloc(n)),l=0,lmax)<br />
end do<br />
right after variables declaration in atomic/src/descreening.f90<br />
<br />
HTH.<br />
D.<br />
<br />
<br />
<br />
On 2/7/21 10:48 PM, Mahmoud Payami Shabestari wrote:<br />
> Dear All,<br />
> To make more specific my question in my previous post to the list, the question<br />
> is posed in a clearer way:<br />
> According to the paper *K. Laasonen et al, PRB47 (16), 10142(1993) *, the USPP<br />
> is fully determined by the quantities: V_{loc}^{ion}(r), D_{nm}^{(0)},<br />
> Q_{nm}(r), and beta_n(r).<br />
> I would like to study HARDNESS vs SOFTNESS of the generated pseudopots with LD1<br />
> code. The files potentially accessible are available by specifying *file_chi,<br />
> file_beta, file_qvan, file_screen*.<br />
> Unfortunately, I do not know how to use the written files to extract the needed<br />
> information.<br />
> Any comments is highly appreciated.<br />
> Best regards,<br />
> Mahmoud Payami<br />
> AEOI, Tehran, Iran<br />
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