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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Dear Nicola,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Thank you very much for your prompt reply.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">I remember that in HSE functional the long-range parts of HF and PBE are assumed to cancel each other, but a long-range term E_x(PBE) still remains:</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">E_xc(HSE)= a*E_x(HF,SR) + (1-a)*E_x(PBE,SR) + E_x(PBE,<strong>LR</strong>) + E_c(PBE)</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Now, you mean that the potential corresponding to E_x(PBE,<strong>LR</strong>) term also decays exponentially because it is based on E_x(uniform). OK, I understand it. Thanks for that.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Best regards,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Mahmoud</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">-----Original Message-----<br />
From: Nicola Marzari <nicola.marzari@epfl.ch><br />
To: PWSCF Forum <pw_forum@pwscf.org>, Mahmoud Payami Shabestari <mpayami@aeoi.org.ir><br />
Date: Mon, 21 Aug 2017 09:22:33 +0200<br />
Subject: Re: [Pw_forum] sc effective pot in atomic code<br />
<div style="font-family: monospace, courier new, courier"><br />
<br />
Dear Mahmoud,<br />
<br />
I do not know much (well, anything) about the atomic code, so not sure<br />
if what you are printing is correct.<br />
<br />
Independently from this, not only lda and pbe should indeed decay<br />
exponentially (as the charge density does), but also hse, since it the<br />
exchange it has is only short-range (my guess, never looked at this).<br />
<br />
nicola<br />
<br />
<br />
<br />
On 21/08/2017 06:50, Mahmoud Payami Shabestari wrote:<br />
> Dear QE users and developers,<br />
> Kindly, I am interested in comparing the asymptotic behaviors of V_eff<br />
> or V_xc for different xc functionals using the "atomic" code.<br />
> I added a few lines at the end of "new_potential.f90" file in order to<br />
> write grid%r(i),vnew(i,1),vnew(i,2) in a file.<br />
> Since in a hybrid functional we have for example:<br />
> E_xc = a*E_x(exact) + (1-a)*E_x(local) + E_c(local),<br />
> one expects an asymptotic behavior of "-2*a/r" for the xc potential.<br />
> However, I noticed that:<br />
> a) for HSE and PBE inputs they generate the same potentials and ae orbitals<br />
> b) both lda and pbe potentials decay exponentially.<br />
> Question:<br />
> Did I use the correct target file for writing down the xc potential? How<br />
> can I explain the exponential decays of those functioals (if I have<br />
> chosen the right target)?<br />
> Best regards,<br />
> Mahmoud Payami,<br />
> AEOI<br />
><br />
><br />
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><br />
<br />
<br />
--<br />
----------------------------------------------------------------------<br />
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br />
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br />
<a href="http://theossrv1.epfl.ch/Main/Contact" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" target="_blank">http://nccr-marvel.ch/en/project</a><br />
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</blockquote>
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