<div dir="ltr"><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">Hi,<br><br>As described in [PRL 103, 096102 (2009)], the exchange is the GGA described in [PRL 80, 890 (1998)] (revPBE), which is the same of [PRL 77 , 3865 (1996)] (PBE), but with a different value for the empirical coefficient kappa. See the parameters in the subroutine pbex in the file flib/functionals.f90<br><br> ! parameters of the functional<br> real(DP) :: k (6), mu(6), ev(6)<br> ! pbe rpbe pbesol pbeq2d optB88 optB86b<br> data k / 0.804_DP, 1.2450D0, 0.804_DP , 0.804_DP , 0.0 , 0.0 /, &<br> mu/ 0.21951_DP, 0.21951_DP, 0.12345679012345679012_DP, &<br> 0.12345679012345679, 0.22 , 0.1234/, &<br> ev / 1.647127_DP, 0.980118_DP, 0.017399_DP, 1.523671_DP, 0.367229_DP, &<br> 0.011282_DP / ! a and b parameters of Engel and Vosko<br></span><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"></span><br><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"></span><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"></span><div><div><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">Ary Ferreira<br></span><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><br><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-il"><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-il">FAPESP</span></span> </span><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-il">postdoctoral</span></span> fellow<br><span class="gmail-m_-5666679054010811539gmail-m_-8414833633123404607m_6275384104434619468gmail-m_-4323175091617837572m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-il">UFSCar</span> - Brazil</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jun 9, 2017 at 6:46 AM, Karim Elgammal <span dir="ltr"><<a href="mailto:egkarim@gmail.com" target="_blank">egkarim@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">sorry Ary for my maybe stupid question, but does this means that the <span style="font-size:12.8px;font-family:arial,sans-serif">Gradient Correction on Exchange is not replaced in the calculation by the one implemented in vdW-DF as well in the same fashion </span><span style="font-size:12.8px;font-family:arial,sans-serif">Gradient Correction on Correlation is replaced as well?</span></div><span class="HOEnZb"><font color="#888888"><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><span style="font-size:12.8px;font-family:arial,sans-serif"><br></span></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><span style="font-size:12.8px;font-family:arial,sans-serif">Karim Elgammal</span></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><span style="font-size:12.8px;font-family:arial,sans-serif">PhD student</span></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><span style="font-size:12.8px;font-family:arial,sans-serif">KTH</span></div></font></span></div>
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