<div dir="ltr">hello，<div> </div><div>Do you have any idea on how to set the D3_SCALING parameters? I use CP2K to optimize the crystal structure, but I didn't find the reference on how to set the Grimme D3 correction. 在 2018年5月7日星期一 UTC+8下午7:07:00，Jan-Niclas Luy写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello, I have a question regarding dispersion corrections for the SCC DFTB method implemented in CP2K. I tell the program to use Dispersion correction, but the line in the output shows only zeroes like: Core Hamiltonian energy: -4.17194433927250 Repulsive potential energy: 0.07921577780740 Electronic energy: 0.02107155371499 Dispersion energy: 0.00000000000000 Total energy: -4.07165700775011 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4.071657007750285 My input for a simple water molecule looks like: &GLOBAL PROJECT H2O RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT &MGRID CUTOFF 500 &END MGRID &QS METHOD DFTB &DFTB SELF_CONSISTENT T DO_EWALD T DISPERSION &PARAMETER PARAM_FILE_PATH /home/Luyj/test/cp2k510/data/DFTB/scc/ PARAM_FILE_NAME scc_parameter DISPERSION_PARAMETER_FILE /home/Luyj/test/cp2k510/data/dftd3.dat DISPERSION_TYPE D3 #UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS &SCF MAX_SCF 30 EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END &END SCF &END DFT &SUBSYS &CELL ABC 12.4138 12.4138 12.4138 &END CELL &COORD O 12.235322 1.376642 10.869880 H 12.415139 2.233125 11.257611 H 11.922476 1.573799 9.986994 &END COORD &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 200 OPTIMIZER CG &CG MAX_STEEP_STEPS 0 RESTART_LIMIT 9.0E-01 &END CG &END GEO_OPT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 &END FIXED_ATOMS &END CONSTRAINT &END MOTION Is something wrong with my input or is parameter set not supported? </div></blockquote></div></div>