[CP2K-user] [CP2K:13280] SCCS Solvation Model Implementation - Molecule Radii Explodes

[Dev Rana]

After typing out this message. I was able to get convergence in the SCF 
step. The solution was to change the SCCS%EPS_SCF to 1E-7. I understood 
this function to mean that upon SCF convergence at the EPS_SCF value, is 
when the SCCS switch would turn on. Instead this serves as the same 
function as DFT%SCF%EPS_SCF and should be identical values.

TL;DR SCCS%EPS_SCF and DFT%SCF%EPS_SCF should be the same very small value. 

Matthias, in the regtest_3 gpw tests, the SCCS testing conducted does not 
accurately test out the requirements for SCCS as the EPS_SCF is set to 0.0 
within that regtest file. 

Best Regards,
Dev

On Wednesday, May 13, 2020 at 3:58:32 PM UTC-4, Dev Rana wrote:
>
> Thanks Matthias!
>
> I reran using your suggestions and it looks like SCF convergence does not 
> complete. I also tried to turn off OT and use Diagonalization with Outer 
> SCF too. But it all results in similar nonconvergence. I ran a GEO_OPT 
> without SCCS and it does indeed converge. However upon adding SCCS, it just 
> computes forever with each SCF step taking over 300 seconds each. I've 
> attached my files for your reference and my input below.
>
> What do you suggest?
>
> &GLOBAL
>  PROJECT SCCS
>  RUN_TYPE geo_opt
>  PRINT_LEVEL low
>  SAVE_MEM TRUE
> &END GLOBAL
>
>
> &FORCE_EVAL
>  METHOD Quickstep
>  # STRESS_TENSOR analytical
>  &DFT
>     BASIS_SET_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/POTENTIAL
>   
>   &QS
>     METHOD GPW
>     EPS_DEFAULT 1.0E-12
>     EXTRAPOLATION ASPC
>   &END QS
>   
>   &MGRID
>     NGRIDS 5
>     CUTOFF [Ry] 600
>     REL_CUTOFF [Ry] 250
>   &END MGRID
>
>   &SCCS
>    ALPHA [N*m^-1] 0.0
>    BETA [GPa] 0.0
>    DELTA_RHO 2.0E-5
>    DERIVATIVE_METHOD fft
>    DIELECTRIC_CONSTANT 80
>    GAMMA [mN/m] 0.0
>    EPS_SCCS 1.0E-6
>    EPS_SCF 0.0
>    MAX_ITER 100
> !   METHOD Andreussi
>    METHOD Fattebert-Gygi
>    MIXING 0.6
> !   &ANDREUSSI
> !    RHO_MAX 0.001
> !    RHO_MIN 0.0001
> !   &END ANDREUSSI
>    &FATTEBERT-GYGI
>     BETA 1.3
>     RHO_ZERO 0.00078
>    &END FATTEBERT-GYGI
>   &END SCCS
>   
>   &SCF
>     SCF_GUESS ATOMIC
>     MAX_SCF 300
>     EPS_SCF 1.0E-7
>     &DIAGONALIZATION ON
>       ALGORITHM STANDARD
>     &END DIAGONALIZATION
> !    &OT on
> !     MINIMIZER DIIS
> !     PRECONDITIONER FULL_ALL
> !     ENERGY_GAP 0.002
> !    &END OT
>     &OUTER_SCF
>      EPS_SCF 1e-7
>      MAX_SCF 30
>     &END OUTER_SCF
>   &END SCF
>   
>   &XC
>    &XC_FUNCTIONAL PBE
>    &END XC_FUNCTIONAL
>   &END XC
>   
>   &PRINT
>     &PDOS
>       &EACH
>         GEO_OPT 1
>       &END EACH
>       APPEND TRUE
>     &END PDOS
>     &SCCS ON
>       &EACH
>        GEO_OPT 10
>       &END EACH
>      &DENSITY_GRADIENT on
>       &EACH
>        GEO_OPT 10
>       &END EACH
>       APPEND
>      &END DENSITY_GRADIENT
>      &DIELECTRIC_FUNCTION on
>       &EACH
>        GEO_OPT 10
>       &END EACH
>       APPEND
>      &END DIELECTRIC_FUNCTION
>      &POLARISATION_POTENTIAL on
>       &EACH
>        GEO_OPT 10
>       &END EACH
>       APPEND
>      &END POLARISATION_POTENTIAL
>     &END SCCS
>   &END PRINT
>   
>  &END DFT
>  
>  &SUBSYS
>     &CELL
>       ABC [angstrom] 30 30 30
> !      PERIODIC XYZ
> !      MULTIPLE_UNIT_CELL 1 1 1
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_NAME Al4C.xyz
>       COORD_FILE_FORMAT XYZ
> !      MULTIPLE_UNIT_CELL 1 1 1
>     &END
>     &KIND C
>       ELEMENT C
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND Al
>       ELEMENT Al
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q3
>     &END KIND
>  &END SUBSYS
>
> &END FORCE_EVAL
>
> &MOTION
>  &GEO_OPT
>   TYPE MINIMIZATION
>   OPTIMIZER BFGS
>   MAX_ITER  100
>  &END GEO_OPT
>  &CONSTRAINT
>    &FIXED_ATOMS
>      COMPONENTS_TO_FIX XYZ
>      LIST 1
>    &END FIXED_ATOMS
>  &END CONSTRAINT
>  &PRINT
>   &STRUCTURE_DATA
>     DISTANCE 1 2
>     DISTANCE 1 3
>     DISTANCE 1 4
>     DISTANCE 1 5
>     DISTANCE 2 3
>     DISTANCE 2 4
>     DISTANCE 2 5
>     DISTANCE 3 4
>     DISTANCE 3 5
>     DISTANCE 4 5
>     ANGLE 1 2 3
>     ANGLE 1 2 4
>     ANGLE 1 2 5
>     ANGLE 1 3 2
>     ANGLE 1 3 4
>     ANGLE 1 3 5
>     ANGLE 1 4 2
>     ANGLE 1 4 3
>     ANGLE 1 4 5
>     ANGLE 1 5 2
>     ANGLE 1 5 3
>     ANGLE 1 5 4
>     &EACH
>       GEO_OPT 1
>     &END EACH
>   &END STRUCTURE_DATA
>   &TRAJECTORY
>     &EACH
>       GEO_OPT 1
>     &END EACH
>   &END TRAJECTORY
>   &VELOCITIES
>     &EACH
>       GEO_OPT 1
>     &END EACH
>   &END VELOCITIES
>   &FORCES
>     &EACH
>       GEO_OPT 1
>     &END EACH
>   &END FORCES
>   &CELL
>     &EACH
>       GEO_OPT 1
>     &END EACH
>   &END CELL
>   &RESTART
>     &EACH
>       GEO_OPT 1
>     &END EACH
>   &END RESTART
>  &END PRINT
> &END MOTION
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200513/1eb28bb7/attachment.htm>