--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/290c46eb-3a4e-430b-be70-f347c3e91ddf%40googlegroups.com.
Dear Frederick,Thank you for the note - are you fully sure about this? After commenting out the lnie with "FRACTION" the bond lengths have become unphysically short. Also in the file "tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp" the "FRACTION" is present. Well, I continue digging out for how this is supposed to work... :)Greetings,apsi
Le jeu. 8 août 2019 à 13:25, 'Frederick Stein' via cp2k <cp...@googlegroups.com> a écrit :
Dear Apsi,--Remove the line "FRACTION 0.4015". This value is set by cp2k.Best regardsFrederick
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/290c46eb-3a4e-430b-be70-f347c3e91ddf%40googlegroups.com.
---=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P....@iki.fi / http://www.iki.fi/~apsi/