[CP2K-user] [CP2K:17540] Bad condition number R_COND = 2.214E-19

[Thomas Kühne]

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 <mithunmpt 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 
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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