<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Wan-Lu, <div class=""><br class=""></div><div class="">since RPBE just contains a modified exchange enhancement factor to mimic </div><div class="">rPBE yet still fullfilling the local Oxford-Lieb bound, IMHO you simply missing </div><div class="">plain conventional PBE correlation. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 28.11.2019 um 07:35 schrieb Wan-Lu Li <<a href="mailto:wanlu...@gmail.com" class="">wanlu...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear CP2K users,<div class="">I'm wondering if I implemented RPBE right or not. I compared the inter-molecular interaction of water dimers using B97M_rV and RPBE functionals. But I found that the binding energy difference is quiet large. The energy based on B97M_rV is 5.19 kcal/mol, while RPBE is only 1.65 kcal/mol. I'm sure the B97M_rV result is correct. So why RPBE underestimate the energy quite large. I attach the input for RPBE (one water) here, please help me check it. Thanks in advance!</div><div class="">Best regards,</div><div class="">Wanlu</div><div class=""><br class=""></div><div class="">&FORCE_EVAL<br class=""> METHOD QS<br class=""> &DFT<br class=""> BASIS_SET_FILE_NAME BASIS_MOLOPT<br class=""> POTENTIAL_FILE_NAME GTH_POTENTIALS<br class=""> &MGRID<br class=""> CUTOFF 1200<br class=""> REL_CUTOFF 60<br class=""> &END MGRID<br class=""> &QS<br class=""> EPS_DEFAULT 1.0E-12<br class=""> &END QS<br class=""> &SCF<br class=""> EPS_SCF 1.0E-6 <br class=""></div><div class=""> &OT ON<br class=""> MINIMIZER DIIS<br class=""> &END OT<br class=""> &OUTER_SCF ON <br class=""> MAX_SCF 5<br class=""> EPS_SCF 1.0E-6<br class=""></div><div class=""> &END OUTER_SCF<br class=""> &END SCF<br class=""> &XC<br class=""> &XC_FUNCTIONAL<br class=""> &LIBXC<br class=""> FUNCTIONAL GGA_X_RPBE<br class=""> &END LIBXC<br class=""></div><div class=""> &END XC_FUNCTIONAL<br class=""></div><div class=""> &XC_GRID<br class=""> XC_DERIV NN50_SMOOTH<br class=""> &END XC_GRID<br class=""> &END XC<br class=""> &POISSON<br class=""> PERIODIC none<br class=""> POISSON_SOLVER wavelet<br class=""> &END POISSON<br class=""> &END DFT<br class=""> &SUBSYS<br class=""> &CELL<br class=""> ABC 20.0 20.0 20.0<br class=""> ALPHA_BETA_GAMMA 90.0 90.0 90.0<br class=""> PERIODIC NONE<br class=""> &END CELL<br class=""> &COORD<br class=""></div><div class=""> O 1.350625 0.111469 0.000000<br class=""> H 1.680398 -0.373741 -0.758561<br class=""> H 1.680398 -0.373741 0.758561<br class=""> &END COORD<br class=""> &TOPOLOGY<br class=""> &CENTER_COORDINATES<br class=""> &END CENTER_COORDINATES<br class=""> &END TOPOLOGY<br class=""> &KIND O<br class=""> BASIS_SET TZVP-MOLOPT-GTH<br class=""> POTENTIAL GTH-PBE-q6<br class=""> &END KIND<br class=""> &KIND H<br class=""> BASIS_SET TZVP-MOLOPT-GTH<br class=""> POTENTIAL GTH-PBE-q1<br class=""> &END KIND<br class=""><br class=""> &END SUBSYS<br class="">&END FORCE_EVAL<br class=""><br class="">&GLOBAL<br class=""> PROJECT Dimer_SP<br class=""> RUN_TYPE Energy<br class="">&END GLOBAL<br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div>
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