[CP2K-user] [CP2K:19147] Re: Convergence of W-BCC

[fabia...@gmail.com]

Dear Marcelo,

you limit the number of iterations to 1 with "MAX_SCF 1". SCF needs to be 
properly converged before you can draw any conclusion about cutoff, 
rel_cutorr, or k-point convergence.

Cheers,
Fabian

On Wednesday, 26 July 2023 at 22:33:18 UTC+2 Marcelo Albuquerque wrote:

> Dear all,
>
> I'm trying to obtain the converged k-point grid (MONKHORST-PACK scheme) of 
> the alpha phase of W (BCC structure).
> Beforehand, I converged both the CUTOFF and REL_CUTOFF. However, when it 
> comes to the K-POINT mesh, I'm getting the same Total Energy for each NxNxN 
> points, where N runs from 3 to 20.
>
> Does someone know what is going on here? I really appreciate any help to 
> understand this issue.
> Here are the xyz file and my cp2k input.
> 2
> # File generated with Atomsk by malbuquerque on 2023-07-22 22:14:26
> W  0.00000000  0.00000000  0.00000000
> W  1.60206186  1.60206186  1.60206186
>
> &GLOBAL
>   PROJECT ALPHA_W
>   RUN_TYPE ENERGY
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     &MGRID
>       CUTOFF 600
>       REL_CUTOFF 60
>     &END MGRID
>     &KPOINTS
>        SCHEME MONKHORST-PACK 20 20 20
>     &END KPOINTS
>     &QS
>       EPS_DEFAULT 1.0E-12
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-8
>       MAX_SCF 1
>       ADDED_MOS 50
>       CHOLESKY INVERSE
>       &SMEAR ON
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 300
>       &END SMEAR
>       &DIAGONALIZATION
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING
>         METHOD BROYDEN_MIXING
>         ALPHA 0.4
>         BETA 0.5
>         NBROYDEN 8
>       &END MIXING
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>         POTENTIAL_TYPE PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>           TYPE DFTD3
>           REFERENCE_FUNCTIONAL PBE
>           PARAMETER_FILE_NAME 
> /home/malbuquerque/packages/cp2k-2023.1/data/dftd3.dat
>         &END PAIR_POTENTIAL
>       &END VDW_POTENTIAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &KIND W
>       ELEMENT W
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q14
>       POTENTIAL GTH-PBE-q14
>     &END KIND
>     &CELL
>       SYMMETRY CUBIC
>       A     3.20412372        0.00000000        0.00000000
>       B     0.00000000        3.20412372        0.00000000
>       C     0.00000000        0.00000000        3.20412372
>     &END CELL
>     &TOPOLOGY
>        COORD_FILE_FORMAT XYZ
>        COORD_FILE_NAME alpha_bcc_W_cl2.xyz
>        CONN_FILE_FORMAT OFF
>     &END TOPOLOGY
>   &END SUBSYS
>   &PRINT
>     &TOTAL_NUMBERS  ON
>     &END TOTAL_NUMBERS
>   &END PRINT
> &END FORCE_EVAL
>
>
> Best regards,
> Marcelo Albuquerque
>

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