[CP2K-user] [CP2K:14937] Re: SCF does not converge for Pd(111) with ethanol

Jonathan Campeggio jonathan... at gmail.com
Thu Mar 11 21:42:27 UTC 2021


Ok, thank you. I will check the article.
Jonathan

Il giorno gio 11 mar 2021 alle ore 15:39 Marcella Iannuzzi <
marci... at gmail.com> ha scritto:

> 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
>>>>
>>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/bffe0312-eaff-4572-8936-65772ecd82adn%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/bffe0312-eaff-4572-8936-65772ecd82adn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210311/ab0a6519/attachment.htm>


More information about the CP2K-user mailing list