<div dir="ltr"><div>Many thanks, Juerg, I know. I just was wondering whether implemented parametrisations for SCAN were</div><div>already present in cp2k. </div><div> </div><div>Thanks again,</div><div>Giuseppe </div><div> </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 5, 2020 at 10:12 AM <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi you need to use specific parameters for every functional. I would have a look here for new parameterisations: DOI: 10.1039/C7CP04913G regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> From: "Giuseppe Cassone" <<a href="mailto:87ca...@gmail.com" target="_blank">87ca...@gmail.com</a>> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Date: 02/05/2020 09:46AM Subject: [CP2K:12846] Unphysical behavior of water with SCAN XC + D3 Dear all, I'm simulating the behavior of bulk liquid water with the SCAN XC functional in absence and in presence of different dispersion corrections. I'm using cp2k 6.1 with libxc 4.0.0. I've noticed that the behavior of water is completely not physical when I employ Grimme's D3 dispersion corrections with BJ damping by exploiting BLYP as a reference functional. Which reference functional can be used to treat D3 dispersion interactions in conjunction with the SCAN XC functional? Please find in the following the input file. Many thanks in advance, Giuseppe &GLOBAL PRINT_LEVEL LOW PROJECT_NAME water RUN_TYPE MD &END GLOBAL &FORCE_EVAL METHOD QS &DFT CHARGE 0 BASIS_SET_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_BASIS_SETS POTENTIAL_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_POTENTIALS &MGRID NGRIDS 5 CUTOFF 400 REL_CUTOFF 60 &END MGRID &QS METHOD GPW &END QS &SCF EPS_SCF 5e-7 MAX_SCF 2000 &OT T ALGORITHM IRAC ! MIXED_PRECISION T MINIMIZER DIIS &END OT SCF_GUESS restart &END SCF &XC DENSITY_CUTOFF 1.0e-9 DENSITY_SMOOTH_CUTOFF_RANGE 0 FUNCTIONAL_ROUTINE NEW &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_X_SCAN &END LIBXC &LIBXC FUNCTIONAL MGGA_C_SCAN &END LIBXC &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN50_SMOOTH XC_SMOOTH_RHO NONE &END XC_GRID &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) PARAMETER_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/dftd3.dat REFERENCE_FUNCTIONAL BLYP &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 15.8122 15.8122 15.8122 PERIODIC XYZ &END &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME <a href="http://conf_20ps.xyz" rel="noreferrer" target="_blank">conf_20ps.xyz</a> &END &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END &KIND O BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q6 &END &END SUBSYS &END &MOTION &GEO_OPT TYPE MINIMIZATION OPTIMIZER lbfgs &END GEO_OPT ENSEMBLE NVT TEMPERATURE [K] 350 TIMESTEP [fs] 0.5 STEPS 20000 &THERMOSTAT TYPE CSVR &CSVR TIMECON 10 &END &END &END &PRINT &TRAJECTORY &EACH MD 2 &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES OFF &END FORCES &RESTART &EACH MD 1 &END EACH &END RESTART &END PRINT &END MOTION -- 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 <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7d45dd04-61f0-4d0b-bc16-b25d3cc7e685%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/7d45dd04-61f0-4d0b-bc16-b25d3cc7e685%40googlegroups.com</a>. -- 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 <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OF64ED57C6.4085698E-ONC1258505.0032537A-C1258505.0032915D%40lotus.uzh.ch" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/OF64ED57C6.4085698E-ONC1258505.0032537A-C1258505.0032915D%40lotus.uzh.ch</a>. </blockquote></div>