EPS_SCF 1.0E-05&END OUTER_SCF&PRINT&RESTART LOG_PRINT_KEY&END&END&END SCF&XC&XC_FUNCTIONAL REVPBE&END XC_FUNCTIONAL&vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL&PAIR_POTENTIAL TYPE DFTD2 SCALING 1.0 R_CUTOFF [angstrom] 16&END PAIR_POTENTIAL&END vdW_POTENTIAL&END XC&END DFT @ENDIF @...
POTENTIAL_FILE_NAME /public/home/users/hebtu001/cp2k-7.1.0/data/GTH_POTENTIALS UKS T &SCF MA...
&vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL ...
POTENTIAL_FILE_NAME ${data}/GTH_POTENTIALS CHARGE 0 MULTIPLICITY 1 &MGRID CUTOFF 500 NGRIDS 5 R...
&END VDW_POTENTIAL &END XC &END DFT ! description of the system &SUBSYS &CELL ! unit cells that are orthorhombic are more efficient with CP2K ABC [angstrom] 12.42 12.42 12.42 &END CELL ! atom coordinates can be in the &COORD section, ...
&END vdW_POTENTIAL &END XC &END DFT &SUBSYS &TOPOLOGY COORDINATE XYZ COORD_FILE_NAME xxxx.xyz &END TOPOLOGY &CELL ABC a b c ALPHA_BETA_GAMMA 90.0 90.0 120.0 PERIODIC XYZ &END CELL &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 ...
./install_cp2k_toolchain.sh --with-libxsmm=install --with-elpa=install --with-libxc=install --with-libint=install --with-gsl=no --with-libvdwxc=no --with-spglib=no --with-hdf5=no --with-spfft=no --with-cosma=no --with-libvori=no --with-sirius=no --with-scalapack=install --wi...
We read every piece of feedback, and take your input very seriously. Include my email address so I can be contacted Cancel Submit feedback Saved searches Use saved searches to filter your results more quickly Cancel Create saved search Sign in Sign up Reseting focus {...
xTB: Add vdW options (#2431) xTB: Fix electronic energy dependence on EPS_DEFAULT (#2287) Vibrational analysis: Raman Intensities (#2263) New pseudopotentials and basis sets (#2472,#2193) Improve NewtonX interface (#2443) Fist: Add LAMMPS style tabulated pair potentials (#2313) ...
coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 1.0 rcoulomb = 1.2 vdwtype = Cut-off vdw-modifier = Force-switch rvdw-switch = 1.0 rvdw = 1.2 cutoff-scheme = Verlet nstlist = 1 ; Freq, to update neighbour list pbc = xyz ; With periodic boundary conditions ...