<div dir="ltr">Hi Samuel,<div><br></div><div>thanks a lot for pointing this out, I should have thought of this.</div><div><br></div><div>From looking at the XC_FUNCTIONAL section in these regtests, I have some remaining questions</div><div><br></div><div><ul><li>Do I understand correctly that the &LYP_ADIABATIC together with the &BECKE88 represent the first term in eq. (18) of the paper http://scitation.aip.org/content/aip/journal/jcp/126/19/10.1063/1.2741248 (the W_{\lambda_p}^{BLYP}) ?<br></li><li>Is it possible that in the regtest tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp and Ne-hybrid-MCY3.inp the scaling parameters c_2 and c_3 have been confused? According to the paper, the scaling c2 for the long-range B88 exchange should be -(1+a)=-1.05601, while c_3 for Hartree-Fock should be 1-a=0.94399.<br></li><li>Some indications on the meaning of the two HF sections would still be greatly appreciated.</li></ul><div><span style="line-height: 17px;"><br></span></div></div><div><span style="line-height: 17px;">Best,</span></div><div><span style="line-height: 17px;">Leopold</span></div><div><br></div><div><br><br>On Wednesday, March 25, 2015 at 8:02:39 AM UTC+1, Samuel Andermatt wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">I do not know the solution, but what could help is to have a look at the files in the test section of CP2K. There are two files that use the MCY3 functional:<br>tests/QS/regtest-hybrid-3/Li-<wbr>hybrid-MCY3.inp<br>tests/QS/regtest-hybrid-3/Ne-<wbr>hybrid-MCY3.inp<br><br>If you didn't compile CP2K yourself you can also find the files under: <a href="http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/tests/QS/regtest-hybrid-3/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fsourceforge.net%2Fp%2Fcp2k%2Fcode%2FHEAD%2Ftree%2Ftrunk%2Fcp2k%2Ftests%2FQS%2Fregtest-hybrid-3%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNHt19kY_ts8kJgfOgDVX5WsYoQcUg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fsourceforge.net%2Fp%2Fcp2k%2Fcode%2FHEAD%2Ftree%2Ftrunk%2Fcp2k%2Ftests%2FQS%2Fregtest-hybrid-3%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNHt19kY_ts8kJgfOgDVX5WsYoQcUg';return true;">http://sourceforge.net/p/cp2k/<wbr>code/HEAD/tree/trunk/cp2k/<wbr>tests/QS/regtest-hybrid-3/</a><br><br><br><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">







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