<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">libint 1.1.2 works for me<DIV><BR class="khtml-block-placeholder"></DIV><DIV>teo</DIV><DIV>p.s.: in case of troubles with the compilation of the libint library you may want to point the problem to the libint team..</DIV><DIV><BR><DIV><DIV>On 31 Jul 2007, at 23:18, Nichols A. Romero wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV>Manuel,</DIV> <DIV> </DIV> <DIV>Which version of the libint library are you using? Had some trouble compiling 1.1.3<BR> </DIV> <DIV>Thanks,<BR> </DIV> <DIV><SPAN class="gmail_quote">On 7/30/07, <B class="gmail_sendername">mguidon</B> <<A href="mailto:manuel...@gmail.com">manuel...@gmail.com</A>> wrote:</SPAN> <BLOCKQUOTE class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><BR>Hi.<BR><BR>The HSE functional is a hybrid functional. It consists of screened<BR>exact Hartree-Fock exchange and two GGA-functionals (PBE and hole- <BR>averaged screened PBE functional). The keywords are (see /tests/QS/<BR>regtest-hybrid/NE-hybrid-HSE06-lda.inp):<BR><BR>&XC_FUNCTIONAL<BR>&XWPBE<BR> SCALE_X -0.25<BR> SCALE_X0 1.0<BR> OMEGA 0.11<BR> &END <BR> &PBE<BR> SCALE_X 0.0<BR> SCALE_C 1.0<BR> &END PBE<BR>&END XC_FUNCTIONAL<BR>&HF<BR> EPS_SCHWARZ 1.0E-10<BR> MAX_MEMORY 10<BR> FRACTION 0.25<BR> SCREENING_TYPE SHORTRANGE<BR> OMEGA 0.11<BR>&END<BR><BR>As in the case of B3LYP the functional is quite expensive since exact<BR>exchange has to be calculated. However, the keyword OMEGA decreases<BR>the cost for the Hartree-Fock part because it results in a better <BR>screening. To get accurate results it is recommended to use OMEGA<BR>values within the range of 0.1 and 0.2. (Higher value means better<BR>screening means faster execution). In the current version, analytical<BR>derivatives up to second order are implemented which means that forces/ <BR>stresses are available.<BR>As with all calculations including Hartree-Fock exchange you need an<BR>up-to-date g95 compiler together with the libint-library in order to<BR>run cp2k.<BR><BR>Cheers<BR><BR>Manuel Guidon<BR> <BR><BR><BR>Reston, VA<BR>443-567-8328 (C)<BR>410-278-2692 (O) <BR> <BR> <BR></BLOCKQUOTE></DIV></BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>