[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
>>>>
>>> --
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