[CP2K-user] [CP2K:18071] SCF run NOT converged
eitan eidelstein
eitan.eidelstein at gmail.com
Tue Nov 22 12:55:07 UTC 2022
So, your suggestion is not to use k points at all (or only Gamma point)?
On Tuesday, November 22, 2022 at 1:03:31 PM UTC+2 Matthias Krack wrote:
> A supercell with at least ~12A in each direction is most likely more
> efficient than a primitive cell with a large number of k points.
> CP2K/Quickstep employs localized Gaussian functions as basis set and their
> interaction range is not impacted by the cell size. Therefore many
> computational steps do not benefit from a small cell. On the other hand,
> several features are not yet available with k points and thus, if k points
> are dispensable, more feature are available.
>
>
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
> eitan eidelstein <eitan.ei... at gmail.com>
> *Date: *Tuesday, 22 November 2022 at 11:44
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18069] SCF run NOT converged
>
> Thanks, I will try those.
>
> Can you explain why MULTIPLE_UNIT_CELL 3 3 3 is helping for PERIODIC XYZ?
> and why 3 instead of 2?
>
>
>
> On Monday, November 21, 2022 at 6:26:18 PM UTC+2 Matthias Krack wrote:
>
> Hi
>
> · try a supercell, e.g. 3x3x3 (MULTIPLE_UNIT_CELL keyword in &CELL and
> &TOPOLOGY section), instead of k points
>
> · Increase the cutoff to 400 Ry
>
> · Increase the smearing temperature if needed
>
>
>
> HTH
>
>
>
> M.
>
>
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
> eitan eidelstein <eitan.ei... at gmail.com>
> *Date: *Monday, 21 November 2022 at 14:15
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18066] SCF run NOT converged
>
> Hi,
>
> This calculation is not converging.
>
> I will be delighted for any sugestion.
>
> Thanks,
>
> Eitan.
>
>
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
> #BASIS_SET_FILE_NAME BASIS_SET
> #POTENTIAL_FILE_NAME POTENTIAL
> POTENTIAL_FILE_NAME POTENTIAL_UZH
> CHARGE 0
> SPIN_POLARIZED .TRUE. # SPIN_POLIRIZED
> MULTIPLICITY 1
> RELAX_MULTIPLICITY 0.1
> &MGRID
> CUTOFF 200
> &END MGRID
> &POISSON
> PERIODIC XYZ
> poisson_solver periodic
> &END POISSON
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-10
> MAX_SCF 1000
> ADDED_MOS 100
> &DIAGONALIZATION
> ALGORITHM STANDARD
> EPS_ADAPT 0.001
> &END DIAGONALIZATION
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 300
> &END SMEAR
>
> &MIXING
> METHOD BROYDEN_MIXING
> ALPHA 0.2
> BETA 1.5
> NBROYDEN 8
> &END MIXING
>
> &END SCF
> &XC
>
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> &KPOINTS
> SCHEME MONKHORST-PACK 30 30 30
> &END KPOINTS
>
> &PRINT
> &DOS
> FILENAME dos
> NDIGITS 14
> &END DOS
> &PDOS
> FILENAME pdos
> # print all projected DOS available:
> NLUMO -1
> # split the density by quantum number:
> COMPONENTS .TRUE.
> &END PDOS
> &END PRINT
> &END DFT
> &SUBSYS
> &PRINT
> &SYMMETRY
> ALL
> &END
> &END PRINT
> &CELL # 8.104532945 4.0522664725
> A [bohr] 8.104532945 4.0522664725 4.0522664725
> B [bohr] 4.0522664725 8.104532945 4.0522664725
> C [bohr] 4.0522664725 4.0522664725 8.104532945
> PERIODIC XYZ
> &END CELL
> &KIND Co1
> ELEMENT Co
> BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
> #BASIS_SET DZV-GTH-PADE
> #POTENTIAL GTH-PBE
> POTENTIAL GTH-PBE-q17
> #&BS
> # &ALPHA
> # &END
> # &BETA
> # &END
> #&END BS
> #MAGNETIZATION 1.0
> &END KIND
> &KIND Co2
> ELEMENT Co
> BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
> #BASIS_SET DZV-GTH-PADE
> #POTENTIAL GTH-PBE
> POTENTIAL GTH-PBE-q17
> #&BS
> # &ALPHA
> # &END
> # &BETA
> # &END
> #&END BS
> #MAGNETIZATION -1.0
> &END KIND
>
> &KIND O
> ELEMENT O
> BASIS_SET DZVP-MOLOPT-PBE-GTH-q6
> #BASIS_SET DZVP-GTH-PADE
> #POTENTIAL GTH-PBE
> POTENTIAL GTH-PBE-q6
> &END KIND
> &COORD
> SCALED
> Co1 0.0 0.0 0.0
> Co2 0.5 0.5 0.5
> O 0.25 0.25 0.25
> O 0.75 0.75 0.75
> &END COORD
>
> &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
> PROJECT CoO
> RUN_TYPE ENERGY
> PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> --
> 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 cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/061d18c5-ce60-480d-851c-9715141d40d3n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/061d18c5-ce60-480d-851c-9715141d40d3n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> --
> 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 cp2k+uns... at googlegroups.com
>
> .
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/0e614388-4c59-4540-b3cf-7b54182551f8n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/0e614388-4c59-4540-b3cf-7b54182551f8n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
--
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2e6f2ae5-ad82-4a32-bda2-3dbe4593e7f6n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221122/90d00331/attachment.htm>
More information about the CP2K-user
mailing list