[CP2K-user] SCF does not converge for Pd(111) with ethanol

[Jonathan Campeggio]

First, thank you so much for your precious kindness. To test the 
convergence I have used the coordinates from a published work to avoid 
stupid errors in cutting the slab, but the SCF does not converge. This is 
my input. 

GLOBAL
  PROJECT Pd_optimization
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
      CUTOFF 550
      REL_CUTOFF 100
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
   &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-7
      MAX_SCF 30
      &MIXING T
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        NBROYDEN 8
      &END MIXING

      ADDED_MOS 50
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 298.15
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
    &END SCF
   &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
        &PBE
                PARAMETRIZATION ORIG
        &END PBE
       &END XC_FUNCTIONAL
     &END XC
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
    &END POISSON

&END DFT
  &SUBSYS
    &CELL
      ABC 20.00000 20.00000 20.00000
      PERIODIC NONE
    &END CELL
    &COORD
Pd 1.626249 2.010161 10.001443
Pd 4.411332 2.010197 10.005459
Pd 7.196949 2.010711 9.998708
Pd 3.017990 4.423289 9.998708
Pd 5.803963 4.423289 9.998708
Pd 8.590018 4.423289 9.998708
Pd 4.411018 6.836084 9.998708
Pd 7.196990 6.836084 9.998708
Pd 9.982962 6.836084 9.998708
Pd 1.625815 0.401882 12.284376
Pd 4.411353 0.401578 12.285802
Pd 7.196839 0.401954 12.283940
Pd 3.018258 2.815010 12.286734
Pd 5.804739 2.814517 12.286093
Pd 8.590261 2.814894 12.278498
Pd 4.411532 5.227131 12.283271
Pd 7.197207 5.228022 12.284522
Pd 9.982553 5.227732 12.283765
Pd 3.018182 1.206369 14.551858
Pd 5.805070 1.205956 14.552295
Pd 8.590636 1.207758 14.550111
Pd 4.412113 3.619887 14.553720
Pd 7.198441 3.619504 14.549965
Pd 9.983376 3.619649 14.550373
Pd 5.803490 6.032414 14.552295
Pd 8.590080 6.031271 14.550170
Pd 11.375990 6.031771 14.549792
Pd 1.626906 2.010559 16.803625
Pd 4.412656 2.007540 16.811134
Pd 7.198954 2.010190 16.805197
Pd 3.029332 4.426112 16.832638
Pd 5.798822 4.424910 16.826612
Pd 8.594490 4.420162 16.804556
Pd 4.412368 6.824872 16.824373
Pd 7.200413 6.834672 16.806681
Pd 9.983819 6.833558 16.810463
Pd 1.631565 0.405472 19.080360
Pd 4.414236 0.393616 19.093485
Pd 7.196756 0.402374 19.085541
Pd 3.013527 2.795133 19.089264
Pd 5.813122 2.792918 19.089380
Pd 8.594063 2.806077 19.090197
Pd 4.413304 5.208732 19.162247
Pd 7.214822 5.223382 19.078121
Pd 9.976715 5.220747 19.089876
C 5.709116 3.678372 22.556322
C 5.718406 5.156168 22.251396
H 4.450489 6.471645 21.444044
H 6.630664 3.401893 23.089096
H 4.844246 3.402378 23.175377
H 5.671651 3.089259 21.619888
H 5.755691 5.755089 23.178082
H 6.593079 5.425821 21.625097
O 4.494970 5.496191 21.538906
    &END COORD
&KIND Pd
       BASIS_SET  DZVP-MOLOPT-SR-GTH-q18                     
       POTENTIAL GTH-PBE-q18
     &END KIND
    &KIND O
       BASIS_SET  DZVP-MOLOPT-GTH
       POTENTIAL GTH-PBE-q6
     &END KIND
     &KIND H
       BASIS_SET  DZVP-MOLOPT-GTH
       POTENTIAL GTH-PBE-q1
     &END KIND
     &KIND C
       BASIS_SET  DZVP-MOLOPT-GTH
       POTENTIAL GTH-PBE-q4
     &END KIND
&END SUBSYS
&END FORCE_EVAL


Il giorno giovedì 11 marzo 2021 alle 13:42:59 UTC+1 Marcella Iannuzzi ha 
scritto:

> Hi Joathan, 
>
> you system is not a Pd slab with a molecule. Please check the coordinates.
> In order to simulate a metallic slab, the right PBC have to be applied. 
> Your system is a sort of strange Pd cluster, with, next to it, a molecule. 
>
> Regards,
> Marcella
>
>
> On Thursday, March 11, 2021 at 1:31:46 PM UTC+1 jona... at gmail.com 
> wrote:
>
>> Hi, 
>> I am doing a single point calculation with a slab of palladium and a 
>> molecule of ethanol. I have used some suggestion of the Howtos section, but 
>> it does not converge. I have test different values of CUT_OFF and of 
>> REL_CUT off, but nothing. Do you have some suggestions?
>> Thank you so much,
>> Jonathan
>>
>
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