[CP2K-user] [CP2K:18476] SCCS Parameters: No change with Alpha and Beta

Logan Ward ward.logan.t at gmail.com
Tue Feb 21 12:51:16 UTC 2023
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This does help a lot. Thanks, Matthias!

On Tue, Feb 21, 2023 at 4:38 AM Krack Matthias <matthias.krack at psi.ch>
wrote:

> Hi Logan
>
>
>
> The SCCS parameters alpha and beta affect only the (non-electrostatic)
> repulsion and the dispersion energy terms, respectively. The electrostatic
> solvation free energy is not affected by these parameters. Check the CP2K
> manual
> <https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html>
> and the corresponding reference
> <https://aip.scitation.org/doi/10.1063/1.3676407> for details.
>
>
>
> The default values for RHO_MIN and RHO_MAX should give reasonable results
> for neutral systems. If the results for the solvation energies are fine,
> then there is no need to change these parameters.
>
>
>
> Yes, SCCS works fine for non-PBC. For charged systems it is even mandatory
> to use non-PBC (0-periodicity), e.g. by employing MT.
>
>
>
> I also suggest to use the latest CP2K version 2023.1 with the revised SCCS
> printout.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Logan
> Ward <ward.logan.t at gmail.com>
> *Date: *Monday, 20 February 2023 at 18:03
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:18471] SCCS Parameters: No change with Alpha and Beta
>
> I am running solvation energy computations for isolated molecules, and
> finding that my choices of Alpha and Beta do not affect the output energy.
>
>
> While the solvation energies match well to PCM without tuning these
> parameters, the lack of any effect worries me.
>
>
>
> The full input file is shown below, but there are a few points where I'm
> concerned:
>
> - Do I need to change the defaults for RHO_MAX or RHO_MIN?
>
> - Does SCCS work fully with non-periodic boundary conditions?
>
>
>
> Thanks,
>
> Logan
>
>
>
> !!! Generated by ASE !!!
> &FORCE_EVAL
>    METHOD Quickstep
>    &DFT
>       BASIS_SET_FILE_NAME GTH_BASIS_SETS
>       POTENTIAL_FILE_NAME POTENTIAL
>       &XC
>          &XC_FUNCTIONAL BLYP
>          &END XC_FUNCTIONAL
>       &END XC
>       &POISSON
>          PERIODIC NONE
>          PSOLVER MT
>       &END POISSON
>       &SCF
>          MAX_SCF 10
>          &OUTER_SCF
>             MAX_SCF 9
>          &END OUTER_SCF
>          &OT T
>             PRECONDITIONER FULL_ALL
>          &END OT
>       &END SCF
>       &SCCS
>          ALPHA -29.45
>          BETA 0.1
>          GAMMA 29.45
>          RELATIVE_PERMITTIVITY 37.5
>          DERIVATIVE_METHOD CD3
>          METHOD ANDREUSSI
>       &END SCCS
>       &MGRID
>          CUTOFF [eV] 8.163415807310173477e+03
>       &END MGRID
>       &LS_SCF
>          MAX_SCF 10
>       &END LS_SCF
>    &END DFT
>    &SUBSYS
>       &TOPOLOGY
>          &CENTER_COORDINATES
>          &END CENTER_COORDINATES
>       &END TOPOLOGY
>       &COORD
>          C 1.082093052380952258e+01 1.133453319047618990e+01
> 7.429094119047618960e+00
>          O 1.076758152380952360e+01 9.918479190476190865e+00
> 7.390901119047618373e+00
>          C 9.485502523809524078e+00 9.399504190476189791e+00
> 7.319581119047618323e+00
>          C 9.585050523809524492e+00 7.892009190476191094e+00
> 7.098288119047618139e+00
>          C 8.281867523809523846e+00 7.173732190476190596e+00
> 7.445223119047618354e+00
>          C 7.939781523809523733e+00 6.899449190476190985e+00
> 8.891974119047617364e+00
>          C 7.170046523809523897e+00 7.943473190476190382e+00
> 8.130744119047619733e+00
>          C 7.417144523809524159e+00 9.408576190476191314e+00
> 8.432348119047619051e+00
>          O 8.801966523809523935e+00 9.693925190476191389e+00
> 8.533224119047618572e+00
>          H 1.187744352380952506e+01 1.161050519047619112e+01
> 7.433736119047618551e+00
>          H 1.034048252380952349e+01 1.177429119047619110e+01
> 6.541877119047618372e+00
>          H 1.033506752380952420e+01 1.173072019047619108e+01
> 8.326848119047618013e+00
>          H 8.918108523809523902e+00 9.877577190476191760e+00
> 6.493754119047618900e+00
>          H 9.853268523809523671e+00 7.711232190476190240e+00
> 6.052890119047618533e+00
>          H 1.041464952380952269e+01 7.522907190476191275e+00
> 7.710534119047618873e+00
>          H 7.973253523809523458e+00 6.415422190476190778e+00
> 6.733249119047618692e+00
>          H 7.443506523809523934e+00 5.967659190476190645e+00
> 9.139735119047617928e+00
>          H 8.646955523809523925e+00 7.252218190476190429e+00
> 9.636019119047618986e+00
>          H 6.148317523809524232e+00 7.708863190476190397e+00
> 7.846544119047618615e+00
>          H 6.959795523809523488e+00 1.003365719047619109e+01
> 7.645480119047618928e+00
>          H 6.975102523809523447e+00 9.700901190476191260e+00
> 9.390809119047618836e+00
>       &END COORD
>       &CELL
>          PERIODIC NONE
>          A 1.772912600000000083e+01 0.000000000000000000e+00
> 0.000000000000000000e+00
>          B 0.000000000000000000e+00 1.780663200000000046e+01
> 0.000000000000000000e+00
>          C 0.000000000000000000e+00 0.000000000000000000e+00
> 1.558312899999999956e+01
>       &END CELL
>       &KIND O
>          BASIS_SET DZVP-GTH
>          POTENTIAL GTH-BLYP
>       &END KIND
>       &KIND H
>          BASIS_SET DZVP-GTH
>          POTENTIAL GTH-BLYP
>       &END KIND
>       &KIND C
>          BASIS_SET DZVP-GTH
>          POTENTIAL GTH-BLYP
>       &END KIND
>    &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>    PROJECT cp2k
>    PRINT_LEVEL LOW
> &END GLOBAL
>
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