mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
23 lines
615 B
Text
23 lines
615 B
Text
# vdW-DF-B88:
|
|
# J Klimes, DR Bowler, A Michaelides,
|
|
# Chemical accuracy for the van der Waals density functional,
|
|
# Journal of Physics: Condensed Matter 22, 022201 (2010).
|
|
#
|
|
# CUTOFF should be optimised for accuracy and efficiency
|
|
#
|
|
&XC
|
|
&XC_FUNCTIONAL
|
|
&GGA_X_OPTB88_VDW
|
|
&END GGA_X_OPTB88_VDW
|
|
&PW92
|
|
&END PW92
|
|
&END XC_FUNCTIONAL
|
|
&vdW_POTENTIAL
|
|
DISPERSION_FUNCTIONAL NON_LOCAL
|
|
&NON_LOCAL
|
|
TYPE DRSLL
|
|
VERBOSE_OUTPUT
|
|
KERNEL_FILE_NAME vdW_kernel_table.dat
|
|
&END NON_LOCAL
|
|
&END vdW_POTENTIAL
|
|
&END XC
|