<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-hybrid-MCY3.inp<br>tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp<br><br>If you didn't compile CP2K yourself you can also find the files under: http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/tests/QS/regtest-hybrid-3/<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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