[CP2K-user] [CP2K:12564] Problems with RPBE
Thomas Kühne
tku... at gmail.com
Thu Nov 28 07:45:46 UTC 2019
Dear Wan-Lu,
since RPBE just contains a modified exchange enhancement factor to mimic
rPBE yet still fullfilling the local Oxford-Lieb bound, IMHO you simply missing
plain conventional PBE correlation.
Cheers,
Thomas
> Am 28.11.2019 um 07:35 schrieb Wan-Lu Li <wanlu... at gmail.com>:
>
> Dear CP2K users,
> I'm wondering if I implemented RPBE right or not. I compared the inter-molecular interaction of water dimers using B97M_rV and RPBE functionals. But I found that the binding energy difference is quiet large. The energy based on B97M_rV is 5.19 kcal/mol, while RPBE is only 1.65 kcal/mol. I'm sure the B97M_rV result is correct. So why RPBE underestimate the energy quite large. I attach the input for RPBE (one water) here, please help me check it. Thanks in advance!
> Best regards,
> Wanlu
>
> &FORCE_EVAL
> METHOD QS
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> &MGRID
> CUTOFF 1200
> REL_CUTOFF 60
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> &END QS
> &SCF
> EPS_SCF 1.0E-6
> &OT ON
> MINIMIZER DIIS
> &END OT
> &OUTER_SCF ON
> MAX_SCF 5
> EPS_SCF 1.0E-6
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL
> &LIBXC
> FUNCTIONAL GGA_X_RPBE
> &END LIBXC
> &END XC_FUNCTIONAL
> &XC_GRID
> XC_DERIV NN50_SMOOTH
> &END XC_GRID
> &END XC
> &POISSON
> PERIODIC none
> POISSON_SOLVER wavelet
> &END POISSON
> &END DFT
> &SUBSYS
> &CELL
> ABC 20.0 20.0 20.0
> ALPHA_BETA_GAMMA 90.0 90.0 90.0
> PERIODIC NONE
> &END CELL
> &COORD
> O 1.350625 0.111469 0.000000
> H 1.680398 -0.373741 -0.758561
> H 1.680398 -0.373741 0.758561
> &END COORD
> &TOPOLOGY
> &CENTER_COORDINATES
> &END CENTER_COORDINATES
> &END TOPOLOGY
> &KIND O
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND H
> BASIS_SET TZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q1
> &END KIND
>
> &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
> PROJECT Dimer_SP
> RUN_TYPE Energy
> &END GLOBAL
>
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726
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