<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> Hi<o:p></o:p> <o:p> </o:p> PBE0 is indeed much more expensive than PBE, especially with MOLOPT basis sets if you do not take advantage of the ADMM implementation (4th task in the tutorial).<o:p></o:p> <o:p> </o:p> Matthias<o:p></o:p> <o:p> </o:p> From: cp...@googlegroups.com <...@googlegroups.com> On Behalf Of Nat Sent: Mittwoch, 26. Februar 2020 18:37 To: cp2k <...@googlegroups.com> Subject: [CP2K:12928] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.<o:p></o:p> <o:p> </o:p> <div> <div> Dear all:<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I would like to use CP2K to run NPT water simulations that use different functionals. I have so far used CP2K tutorials to set up simulations based on the PBE and PBE0 functionals. The simulations that used the PBE functional ran quite efficiently and I'm happy with the results. The problem is that the simulations based on PBE0 are running so inefficiently that I must have made a mistake somewhere in my input file (i.e., it will take decades for the simulations to finish). If anyone out there is experienced in using PBE0, I would be very grateful for any advice.<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I used this tutorial to set up the simulation.<o:p></o:p> </div> <div> <a href="https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:hybrid" title="https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:hybrid">https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:hybrid</a><o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Here is my input file. I have colored the exchange–correlation functional part blue. If anything looks a little suspect, it probably is because I don't really know what I'm doing as far as optimizing the solver settings or choosing the best PBE0 specifications. <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> &GLOBAL PROJECT pbe0 RUN_TYPE MD &END GLOBAL &FORCE_EVAL STRESS_TENSOR ANALYTICAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL_SET CHARGE 0 MULTIPLICITY 1 &MGRID CUTOFF [Ry] 800 REL_CUTOFF [Ry] 60 &END &QS METHOD GPW EPS_DEFAULT 1.0E-10 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 4 &END QS &POISSON PERIODIC XYZ &END &PRINT &E_DENSITY_CUBE OFF &END E_DENSITY_CUBE &MO_CUBES NLUMO 4 NHOMO 4 WRITE_CUBE .FALSE. &EACH MD 10 &END &END &END &SCF SCF_GUESS ATOMIC MAX_SCF 30 EPS_SCF 1.0E-6 &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS &END OT &OUTER_SCF MAX_SCF 10 EPS_SCF 1.0E-6 &END &PRINT &RESTART OFF &END &END &END SCF ! Exchange-correlation approach &XC ! Use PBE0 &XC_FUNCTIONAL &PBE ! 75% GGA exchange SCALE_X 0.75 ! 100% GGA correlation SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2_SMOOTH &END XC_GRID &HF ! 25 % HFX exchange FRACTION 0.25 &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P TRUE &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 T_C_G_DATA ../t_c_g.dat &END &MEMORY MAX_MEMORY 4000 EPS_STORAGE_SCALING 0.1 &END MEMORY &END HF &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE0 R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 13.66 13.66 13.66 &END CELL &COORD O -7.6415350291705231E+00 6.0494971538864633E+00 8.1919697993062783E+00 H2O H -6.6418362232982036E+00 5.9231018862335736E+00 8.4056822626120979E+00 H2O H -8.0518670684031459E+00 6.3158684817228137E+00 9.0061271153555484E+00 H2O O 2.6825296782034535E+01 2.0466107496669252E+01 1.7802574406580192E+01 H2O H 2.6447741120699803E+01 2.0407102905755600E+01 1.6912157191231316E+01 H2O H 2.6439964847387159E+01 2.1295072206802320E+01 1.8100927322697789E+01 H2O<o:p></o:p> </div> <div> ! I have omitted most of the atoms for clarity. I have 300.<o:p></o:p> </div> <div> &END COORD &TOPOLOGY CONNECTIVITY GENERATE &GENERATE BONDLENGTH_MAX 7 &END &END &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-NLCC-PBE-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-NLCC-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &MD ENSEMBLE NPT_I TEMPERATURE [K] 400. TIMESTEP [fs] 0.5 STEPS 8000000 &THERMOSTAT &NOSE LENGTH 3 YOSHIDA 3 TIMECON 1000 MTS 2 &END NOSE &END THERMOSTAT &BAROSTAT PRESSURE 1000. &END BAROSTAT &END MD &PRINT &CELL &END &RESTART_HISTORY OFF &END &END PRINT &END MOTION<o:p></o:p> </div> <div> Thank you.<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> <o:p> </o:p> </div> <div> <o:p> </o:p> </div> <div> <o:p> </o:p> </div> <div> <o:p> </o:p> </div> </div> -- 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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/72a8b76f-1c3b-4ae3-b09a-1f72da1a036d%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/72a8b76f-1c3b-4ae3-b09a-1f72da1a036d%40googlegroups.com</a>.<o:p></o:p> </div> </body> </html>