<html><head></head><body><div class="ydp2a67fe69yahoo-style-wrap" style="font-family:lucida console, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false"><div><div dir="ltr" data-setdir="false"><font size="1"><font size="2">Hello,<br></font></font></div><div dir="ltr" data-setdir="false"><font size="1"><font size="2"><br></font></font></div><div dir="ltr" data-setdir="false"><font size="1"><font size="2">In the hybrid functionals (PBE0, <span><font style="background-color: inherit;" size="1"><font size="2">HSE06 </font></font></span>..etc ), a part of the PBE exchange (25%) is replaced by the EXX (Fock term). For example in HSE06, the functional reads :</font></font></div><span style="font-size: 13.0178px; font-family: sans-serif;" dir="ltr"></span><span style="font-size: 13.0178px; font-family: sans-serif;" dir="ltr"><span><p style="margin-bottom: 0in; line-height: 100%" dir="ltr" data-setdir="false"><sup><font size="4">E(</font><font face="sans-serif"><font style="font-size: 13pt" size="4">HSE06)</font></font></sup><sub>xc</sub><font size="4"> = <span><span style="font-size: 13.0178px; font-family: sans-serif;" dir="ltr"><span><sup><font size="4">1/4E(</font><font face="sans-serif"><font style="font-size: 13pt" size="4">Fock,S)</font></font></sup><sub>x</sub></span></span></span> + <span><span style="font-size: 13.0178px; font-family: sans-serif;" dir="ltr"><span><sup><font size="4">3/4E(</font><font face="sans-serif"><font style="font-size: 13pt" size="4">PBE,S)</font></font></sup><sub>x</sub></span></span></span> + <span><span style="font-size: 13.0178px; font-family: sans-serif;" dir="ltr"><span><sup><font size="4">E(</font><font face="sans-serif"><font style="font-size: 13pt" size="4">PBE,L)</font></font></sup><sub>x</sub></span></span></span> + <span><span style="font-size: 13.0178px; font-family: sans-serif;" dir="ltr"><span><sup><font size="4">E(PBE</font><font face="sans-serif"><font style="font-size: 13pt" size="4">)</font></font></sup><sub>c</sub></span></span></span></font></p></span></span><div><br></div><div dir="ltr" data-setdir="false"><font size="2"><sub><span><font style="background-color: inherit;" size="1"><font size="2">In
principle, it is possible to use any DFT functional and not only PBE in
the formula. What about using HSE06 with PBEsol ? is it possible in QE ?</font></font></span></sub></font></div><div dir="ltr" data-setdir="false"><font size="2"><sub><span><font style="background-color: inherit;" size="1"><font size="2">I can also ask why not to extend HSE06 with meta-GGA (TPSS or SCAN) instead of PBE ?<br></font></font></span></sub></font></div><div dir="ltr" data-setdir="false"><font size="2"><sub><span><font style="background-color: inherit;" size="1"><font size="2"><br></font></font></span></sub></font></div><div dir="ltr" data-setdir="false"><font size="2"><sub><span><font style="background-color: inherit;" size="1"><font size="2">Best regards</font></font></span></sub></font></div><font size="2"><sub><span><font style="background-color: inherit;" size="1"><font size="2">Abdeslam</font></font></span></sub></font></div><div><br></div></div><div><br></div><div class="ydp2a67fe69signature"><div style="text-align:left;font-family:sans-serif;font-size:13px;"><font style="font-family:lucida console, sans-serif;" size="2">=============================</font><font size="2">========<br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">Abdesalem HOUARI</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">-------------------------------------------------------------------------------------------</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">Department of physics, Theoretical Physics Laboratory</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><a>University of Bejaia</a>-06000. Algeria</font><font style="font-family:lucida console, sans-serif;">.</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">E-mail: <span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor;"><a>abdeslam.houari@univ-bejaia.dz</a></span> & <a>habdslam@yahoo.fr</a></font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor; background-color: rgb(0, 0, 255); font-style: italic;"></span></font><a style="font-family:lucida console, sans-serif;" href="https://sites.google.com/site/houariabdeslam/homepage" rel="nofollow" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">=======================================</font><span style="font-family:lucida console, sans-serif;"></span></font><br></div></div></div></div></body></html>