[CP2K-user] [CP2K:18556] Re: Cutoff convergence for SCAN functional

Rajorshi Chattopadhyay rajorshichat at gmail.com
Fri Mar 17 19:20:44 UTC 2023
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Hi Prof. Hutter,

I thank you for your reply.

I tried out with the settings as suggested by you. The data is as follows:

Cutoff

Rel cutoff

Energy

Charge

600

100

-1125.17821814826993

-0.0000000138

700

100

-1125.17827294369863

-0.0000000147

800

100

-1125.17815245523525

-0.0000000120

900

100

-1125.17818718982608

-0.0000000115

1000

100

-1125.17816278218288

-0.0000000122

1100

100

-1125.17813191141613

-0.0000000121

1200

100

-1125.17820280116666

-0.0000000130

1300

100

-1125.17820280127080

-0.0000000125

1400

100

-1125.17817423150291

-0.0000000108

1500

100

-1125.17817423131828

-0.0000000112

1600

100

-1125.17813474004834

-0.0000000119

I still find the highest convergence of 10**-3 Ha.

On Fri, 17 Mar 2023 at 12:37, Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> Maybe:
>
> EPS_DEFAULT  1.E-14
>
> REL_CUTOFF   100
>
> helps.
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi
> Chattopadhyay <rajorshichat at gmail.com>
> Sent: Friday, March 17, 2023 12:27 PM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:18549] Re: Cutoff convergence for SCAN functional
>
> Hello Fabian,
>
> I thank you for your reply.
>
> When I do cutoff convergence test with r2SCAN, I get the following energy
> values till 1500Ry (REL_CUTOFF:60):
>
> Cutoff
> Rel cutoff
> Energy
> Charge
> 600
> 60
> -1125.17821812053535
> -0.0000000141
> 700
> 60
> -1125.17827283731867
> -0.0000000147
> 800
> 60
> -1125.17815235733997
> -0.0000000121
> 900
> 60
> -1125.17818711771633
> -0.0000000128
> 1000
> 60
> -1125.17816274805796
> -0.0000000131
> 1100
> 60
> -1125.17813293059771
> -0.0000000132
> 1200
> 60
> -1125.17820271100982
> -0.0000000140
> 1300
> 60
> -1125.17820271126402
> -0.0000000141
> 1400
> 60
> -1125.17817412922477
> -0.0000000128
> 1500
> 60
> -1125.17817458499053
> -0.0000000139
>
> I find that the convergence is only till 10**-3 Ha.
>
>
> On Fri, 17 Mar 2023 at 10:18, Fabian <belleflamme.fabian at gmail.com<mailto:
> belleflamme.fabian at gmail.com>> wrote:
> Dear Rajorshi,
>
> The original SCAN functional is known to be very sensitive to the
> integration grid used during calculation.
> An easy fix would be to switch to r2SCAN (acs.jpclett.0c02405) instead:
>
>       &XC
>         &XC_FUNCTIONAL
>           &MGGA_X_R2SCAN
>           &END
>           &MGGA_C_R2SCAN
>           &END
>         &END
>       &END XC
>
> Typically, the cutoff should be converged at 1200Ry with SCAN.
>
> Kind regards,
> Fabian
> Rajorshi Chattopadhyay schrieb am Freitag, 17. März 2023 um 00:11:52 UTC+1:
> Dear all,
>
> I am trying to do cutoff convergence with the SCAN functional in a aqueous
> H2O-H2SO4 system. I need an energy convergence of 10**-6 Ha or lower.
> However, I find that even at a cutoff of 4000Ry (REL_CUTOFF:60), energy
> convergence is only 10**-4 Ha. The input script is as follows:
>
>
> &GLOBAL
>
>     PROJECT Sulphate_amb_dens
>
>     RUN_TYPE ENERGY_FORCE
>
>     PRINT_LEVEL MEDIUM
>
> &END GLOBAL
>
> &FORCE_EVAL
>
> &DFT
>
>       MULTIPLICITY 1
>
>       BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>
>       POTENTIAL_FILE_NAME ./SCAN_POTENTIALS
>
>   &MGRID
>
>       CUTOFF 3800
>
>       REL_CUTOFF 60
>
>       NGRIDS 4
>
>   &END MGRID
>
>   &SCF
>
>      SCF_GUESS ATOMIC
>
>      MAX_SCF 3000
>
>      EPS_SCF 1.00000000E-007
>
>      &OT
>
>         MINIMIZER DIIS
>
>         PRECONDITIONER FULL_SINGLE_INVERSE
>
>      &END OT
>
>   &END SCF
>
>   &XC
>
>      &XC_FUNCTIONAL
>
>          &LIBXC
>
>           FUNCTIONAL MGGA_X_SCAN
>
>          &END LIBXC
>
>          &LIBXC
>
>            FUNCTIONAL MGGA_C_SCAN
>
>            &END LIBXC
>
>      &END XC_FUNCTIONAL
>
>     &END XC
>
>    &END DFT
>
>   &SUBSYS
>
>     &TOPOLOGY
>
>      &CENTER_COORDINATES TRUE
>
>      &END CENTER_COORDINATES
>
>     &END TOPOLOGY
>
>
>     &CELL
>
>        ABC 12.32 12.32 12.32
>
>        PERIODIC XYZ
>
>     &END CELL
>
>     &COORD
>
>       @include ../coord_eql
>
>    &END COORD
>
>    &KIND H
>
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>
>       POTENTIAL GTH-SCAN-q1
>
>    &END
>
>    &KIND O
>
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>
>       POTENTIAL GTH-SCAN-q6
>
>    &END
>
>   &KIND S
>
>       BASIS_SET DZVP-MOLOPT-GTH
>
>       POTENTIAL GTH-SCAN-q6
>
>    &END
>
>
>   &END SUBSYS
>
>  &END FORCE_EVAL
>
>
> I use the pseudopotentials provided by Dr. Joerg Hutter in his github.
>
> Am I missing something in the input script ? Is it possible to achieve
> such tight energy convergences using SCAN the functional?
>
> I thank you in advance for your help/suggestions.
>
> --
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
>
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>
> --
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
> 
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-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany



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