[CP2K-user] [CP2K:20648] Re: Cp2k EMAX_SPLINE issue

[Marcella Iannuzzi]

Hello

The tilmestep of 5 fs is far too large to provide a reasonable integration 
of the equations of motion. 0.5 fs is an appropriate value.
The  SCF convergence tolerance (EPS_SCF) of 0.01 is not good enough, which 
means that the forces are going to be very inaccurate. 1.E-6 is a commonly 
used value.

Regards
Marcella


On Saturday, August 31, 2024 at 9:57:26 PM UTC+2 atomic... at gmail.com wrote:

> Dear cp2k users,
>
> I am a very new user of cp2k and am trying to run a QM/MM calc of a 
> molecule (QM part) containing 90 C atoms and 48 H atoms placed on a 
> 3-layered Au (contains 614 Au atoms) surface (MM part). After each time 
> after the 3rd step, the system does not converge and shows an inner SCF 
> loop. With that it shows, " *GEOMETRY wrong or EMAX_SPLINE too small! *" 
> Please, help assist me in solving the error.
> I am attaching input in text format as well as in file format.
>
> &GLOBAL
>   PROJECT Au-sf-s-grap-6-h-2
>   RUN_TYPE md
> &END GLOBAL
>
> &MOTION
>   &MD
>     ENSEMBLE NVE
>     STEPS 1000
>     TEMPERATURE 300.0
>     TIMESTEP 5.0
>   &END MD
>    &CONSTRAINT 
>   &FIXED_ATOMS
>      COMPONENTS_TO_FIX XYZ   ! Fix all components (X, Y, Z) of the 
> selected atoms
>      LIST 1..614                 
>    &END FIXED_ATOMS
>   &END CONSTRAINT 
> &END MOTION
>
> &FORCE_EVAL
>   METHOD QMMM
>   &DFT
>     BASIS_SET_FILE_NAME 
> /home/administrator/software/cp2k-2024.1/data/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME 
> /home/administrator/software/cp2k-2024.1/data/GTH_POTENTIALS
>     &MGRID
>       COMMENSURATE
>       CUTOFF 300
>     &END MGRID
>     &QS
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-2
>       MAX_SCF 50
>        
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &MM
>      &FORCEFIELD                  ! Set up a force_field for the classical 
> calculations
>        &SPLINE
>        EPS_SPLINE 1.E-2                    ! Parameters to set up the 
> splines used in the nonboned interactions
>         EMAX_SPLINE 10         ! Maximum value of the potential up to 
> which splines will be constructed
>         RCUT_NB [angstrom] 10    ! Cutoff radius for nonbonded interactions
>       &END SPLINE
>       &BOND
>         ATOMS C C
>         K 0.
>         R0 1.54
>       &END BOND
>       &BOND
>         ATOMS C  C
>         K 0.
>         R0 1.33
>       &END BOND
>       &BOND
>         ATOMS C H
>         K 0.
>         R0 1.07
>       &END BOND
>       &CHARGE
>         ATOM Au
>         CHARGE 0.0
>       &END CHARGE
>       &CHARGE
>         ATOM C
>         CHARGE 0.0
>       &END CHARGE
>       &CHARGE
>         ATOM H
>         CHARGE 0.0
>       &END CHARGE
>       &NONBONDED
>        &LENNARD-JONES
>           ATOMS C C
>           EPSILON 33.0
>           RCUT 10.0
>           SIGMA 3.4
>         &END LENNARD-JONES
>         &LENNARD-JONES
>           ATOMS C H
>           EPSILON 24.0
>           RCUT 10.0
>           SIGMA 3.02
>         &END LENNARD-JONES
>         &LENNARD-JONES
>           ATOMS H H
>           EPSILON 17.0
>           RCUT 10.0
>           SIGMA 2.6
>         &END LENNARD-JONES
>         &LENNARD-JONES
>           ATOMS Au C
>           EPSILON 147.0
>           RCUT 10.0
>           SIGMA 2.9
>         &END LENNARD-JONES
>         &LENNARD-JONES
>           ATOMS Au H
>           EPSILON 6.0
>           RCUT 10.0
>           SIGMA 3.7
>         &END LENNARD-JONES ! This section specifies the input parameters 
> for NON-BONDED interactions
>         &EAM ! This section specifies the input parameters for EAM 
> potential type
>           atoms Au Au
>           PARM_FILE_NAME 
> /home/administrator/software/cp2k-2024.1/tests/Fist/EAM_LIB/Au.pot
>         &END EAM
>       &END NONBONDED
>      &END FORCEFIELD
>     &POISSON
>        PERIODIC XYZ                 # Periodic boundary conditions in all 
> directions
>        POISSON_SOLVER PERIODIC
>        &EWALD
>          GMAX 25 25 25
>       &END EWALD
>    &END POISSON
>    
>   &END MM
>   &QMMM
>     NOCOMPATIBILITY
>     &CELL
>       ABC 48.81966 38.34409 50.0000
>       ALPHA_BETA_GAMMA 90 90 90
>       PERIODIC XYZ 
>     &END CELL
>     &IMAGE_CHARGE
>       DETERM_COEFF ITERATIVE
>       MM_ATOM_LIST 1..614
>     &END IMAGE_CHARGE
>     &PRINT
>       &IMAGE_CHARGE_INFO
>       &END IMAGE_CHARGE_INFO
>     &END PRINT
>     &QM_KIND C
>       MM_INDEX 615..704
>     &END QM_KIND
>    &QM_KIND H
>       MM_INDEX 705..752
>     &END QM_KIND
>   &END QMMM
>   &SUBSYS
>     &CELL
>       ABC 48.81966 38.34409 50.0000
>       ALPHA_BETA_GAMMA 90 90 90
>       PERIODIC XYZ 
>     &END CELL
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &TOPOLOGY
>       COORDINATE XYZ
>       COORD_FILE_NAME  ./Au-sf-s-Au-apex-grap-6-h-2-cp2k-new.xyz 
>       &END TOPOLOGY
>   &END SUBSYS
> &END FORCE_EVAL
>
>
> —
> Aditya Barman 
> Research Scholar,
> Department of Chemistry,
> Manipal University Jaipur
>
>
>

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