[CP2K-user] [CP2K:18471] SCCS Parameters: No change with Alpha and Beta

[Logan Ward]

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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