[CP2K-user] [CP2K:20231] Bad condition number R_COND = 2.214E-19

[ChStCo]

For anyone looking this up, this is probably due to the usage of Pulay 
mixing.

https://github.com/cp2k/cp2k/issues/2360

On Wednesday 24 August 2022 at 08:12:19 UTC-4 Thomas Kühne wrote:

> Dear Mithun M, 
>
> certainly EPS_DEFAULT (at least 10E-10, better 10E-12) is not low enough 
> und CUTOFF (280, better 320+ Ry) too low. 
> Also, I would also reduce EPS_SCF (~10E-6, when using traditional 
> diagonalization). 
>
> Best, 
> Thomas Kühne
>
> Am 24.08.2022 um 12:53 schrieb Mithun M <mith... at gmail.com>:
>
> Dear All, 
> Please see the error I received while optimizing a geometry.
>
> *Bad condition number R_COND = 2.214E-19 (smaller than the machine working 
> precision) *
>
> Please also see the full input here. 
>
> &GLOBAL
>   PROJECT H2O
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   &SUBSYS
>     &CELL
>       ABC 25 25 25
>     &END CELL
>     &COORD
> .......................................
> &END COORD
>     &KIND H
>       BASIS_SET TZVP-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &KIND O
>       BASIS_SET TZVP-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND C
>       BASIS_SET TZVP-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND N
>       BASIS_SET TZVP-GTH
>       POTENTIAL GTH-PBE-q5
>     &END KIND
>
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME BASIS_SETS
>     POTENTIAL_FILE_NAME POTENTIAL
>     &QS
>       EPS_DEFAULT 1.0E-7
>     &END QS
>     &MGRID
>       CUTOFF 200
>       NGRIDS 4
>       REL_CUTOFF 30
>     &END MGRID
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-05
>       MAX_SCF 200
>       &DIAGONALIZATION T
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING T
>         ALPHA 0.5
>         METHOD PULAY_MIXING
>         NPULAY 5
>       &END MIXING
>       &PRINT
>         &RESTART OFF
>         &END RESTART
>       &END PRINT
>     &END SCF
>  &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
> &END FORCE_EVAL
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     MAX_DR    1.0E-03
>     MAX_FORCE 1.0E-03
>     RMS_DR    1.0E-03
>     RMS_FORCE 1.0E-03
>     MAX_ITER 200
>     OPTIMIZER CG
>     &CG
>       MAX_STEEP_STEPS  0
>       RESTART_LIMIT 9.0E-01
>     &END CG
>   &END GEO_OPT
>   &CONSTRAINT
>     &FIXED_ATOMS
>       COMPONENTS_TO_FIX XYZ
>       LIST 1
>     &END FIXED_ATOMS
>   &END CONSTRAINT
> &END MOTION
>
>
> I look forward in hearing from you all. Thanks in Advance.
>
> With Regards 
> Mithun M 
>
> -- 
> 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/21293e28-b163-4e2b-875e-0cde9a94d73dn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/21293e28-b163-4e2b-875e-0cde9a94d73dn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>

-- 
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/81472a1f-4685-48c4-bfd2-7740daaaf60an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240524/050abf75/attachment.htm>