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

[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

On Thursday, March 11, 2021 at 3:23:55 PM UTC+1 jona... at gmail.com 
wrote:

> 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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