SCF does not converge for Pd(111) with ethanol

[Jonathan Campeggio]

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

[Marcella Iannuzzi]

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

[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

[Marcella Iannuzzi]

Dear Jonathan,

You  should  check also the simulation cell that has been used for that published work. 

Setting a whatever cell 20x20x20 and non periodic conditions for a system that should obviously be periodic, 

is not going to be very helpful in testing convergence. Whatever you get is not reliable and the fact that the SCF does not converge is not surprising at all.

In attachment you can find a figure representing your coordinates in your simulation cell (taken from your input). As you can see, this is a strange Pd cluster with a molecule next to it. 

Regards

Marcella

[Jonathan Campeggio]

Ok, thank you. I will check the article.

Jonathan

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