[CP2K-user] [CP2K:20821] SCCS Convergence issue
Muhammad Saleh
captainmozak at gmail.com
Sat Oct 26 19:51:15 UTC 2024
HI
Try to increase the iteration let say 800, I know it is quite long but
since it is the first time, sometime it takes long iteration to reach the
convergence especially if your initial coordinate is far from
equilibration. The other one is to set a large SCF threshold for instance
to -02 and -03 (you have set the SCF and SCC to -05 and -06). Once it
converge, you can use the last convergence coordinate and restart the
calculation but this time, set as -06 or -07. Hope it helps
Best
MuS
On Sun, Oct 27, 2024 at 3:17 AM Quadri Olakunle Adewuyi <
oq.adewuyi at gmail.com> wrote:
> Dear CP2K Experts,
>
> I run geometry optimization with SCCS implicit solvent, but SCCS does not
> converge after 200 iterations.
> Kindly help me check if I am missing something
> here is my input and output details below
>
> &GLOBAL
>
> PROJECT POMI
>
> RUN_TYPE GEO_OPT
>
> PRINT_LEVEL MEDIUM
>
> &END GLOBAL
>
> &FORCE_EVAL
>
> METHOD Quickstep
>
> &DFT
>
> BASIS_SET_FILE_NAME BASIS_MOLOPT
>
> POTENTIAL_FILE_NAME GTH_POTENTIALS
>
> !Charge and Multiplicity
>
> Charge 0
>
> MULTIPLICITY 1
>
> &MGRID
>
> CUTOFF 700
>
> NGRIDS 4
>
> REL_CUTOFF 60
>
> &END MGRID
>
> &QS
>
> EPS_DEFAULT 1.0E-10
>
> &END QS
>
> &SCF
>
> SCF_GUESS ATOMIC
>
> EPS_SCF 1.0E-5
>
> MAX_SCF 500
>
> &OT ON
>
> MINIMIZER DIIS
>
> &END OT
>
> &END SCF
>
> &POISSON
>
> PERIODIC NONE
>
> POISSON_SOLVER MT
>
> &END POISSON
>
> &XC
>
> &XC_FUNCTIONAL
>
> &PBE
>
> PARAMETRIZATION revPBE
>
> &END PBE
>
> &END XC_FUNCTIONAL
>
> &VDW_POTENTIAL
>
> POTENTIAL_TYPE PAIR_POTENTIAL
>
> &PAIR_POTENTIAL
>
> PARAMETER_FILE_NAME dftd3.dat
>
> TYPE DFTD3(BJ)
>
> REFERENCE_FUNCTIONAL PBE
>
> R_CUTOFF [angstrom] 16
>
> &END PAIR_POTENTIAL
>
> &END VDW_POTENTIAL
>
> &END XC
>
> &SCCS ON
>
> DERIVATIVE_METHOD FFT
>
> DIELECTRIC_CONSTANT 78.36
>
> EPS_SCCS 1.0E-6
>
> EPS_SCF 1.0E-5
>
> MAX_ITER 200
>
> METHOD ANDREUSSI
>
> !METHOD FATTEBERT-GYGI
>
> MIXING 0.2
>
> &ANDREUSSI
>
> RHO_MAX 0.001
>
> RHO_MIN 0.0001
>
> &END ANDREUSSI
>
> !&FATTEBERT-GYGI
>
> !BETA 1.3
>
> !RHO_ZERO 0.0004
>
> !&END FATTEBERT-GYGI
>
> &END SCCS
>
> &END DFT
>
> &SUBSYS
>
> &TOPOLOGY
>
> COORD_FILE_NAME POMl.xyz
>
> COORD_FILE_FORMAT XYZ
>
> &END TOPOLOGY
>
> &CELL
>
> ! unit cells that are orthorhombic are more efficient with CP2K
>
> A [angstrom] 36.00000000 0.000000000 0.000000000
>
> B [angstrom] 0.000000000 36.00000000 0.000000000
>
> C [angstrom] 0.000000000 0.000000000 36.00000000
>
> PERIODIC NONE
>
> &END CELL
>
> &KIND W
>
> ELEMENT W
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q14
>
> &END KIND
>
> &KIND P
>
> ELEMENT P
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q5
>
> &END KIND
>
> &KIND O
>
> ELEMENT O
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q6
>
> &END KIND
>
> &KIND H
>
> ELEMENT H
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q1
>
> &END KIND
>
> &END SUBSYS
>
> &PRINT
>
> &TOTAL_NUMBERS ON
>
> &END TOTAL_NUMBERS
>
> &END PRINT
>
> &END FORCE_EVAL
>
> &MOTION
>
> &GEO_OPT
>
> TYPE MINIMIZATION
>
> MAX_ITER 200
>
> OPTIMIZER LBFGS
>
> &LBFGS
>
> MAX_F_PER_ITER 20
>
> &END LBFGS
>
> &END GEO_OPT
>
> &END MOTION
>
>
>
> here is the output
>
>
> -----------------------------------------------------------------------------
>
> 1 OT CG 0.15E+00 295.6 0.00073221 -3858.9269373219
> -3.86E+03
>
>
> *** WARNING in qs_sccs.F:594 :: The SCCS iteration cycle did not
> converge ***
>
> *** in 200 steps
> ***
>
>
> 2 OT LS 0.60E+00 791.6 -3860.5237639880
>
> 3 OT CG 0.60E+00 347.1 0.00088457 -3858.9883305609
> -6.14E-02
>
> 4 OT LS 0.60E-02 330.8 -3858.0304951763
>
> 5 OT CG 0.60E-02 233.0 0.00088692 -3858.9868935523
> 1.44E-03
>
> 6 OT LS 0.11E-01 250.0 -3858.9914525675
>
> 7 OT CG 0.11E-01 270.8 0.00084581 -3858.9954528356
> -8.56E-03
>
> 8 OT LS 0.20E-01 462.9 -3859.0030589695
>
> 9 OT CG 0.20E-01 471.2 0.00079042 -3859.0171304820
> -2.17E-02
>
>
> *** WARNING in qs_sccs.F:594 :: The SCCS iteration cycle did not
> converge ***
>
> *** in 200 steps
> ***
>
>
> 10 OT LS 0.79E-01 756.4 -3859.3170317584
>
>
> *** WARNING in qs_sccs.F:594 :: The SCCS iteration cycle did not
> converge ***
>
> *** in 200 steps
> ***
>
>
> 11 OT CG 0.79E-01 789.4 351.12465571 -4029.5115025971
> -1.70E+02
>
> 12 OT LS 0.40E-01 280.1 -3798.2663029849
>
> 13 OT CG 0.40E-01 213.4 0.01133245 -3806.9423627571
> 2.23E+02
>
> 14 OT LS 0.16E+00 162.5 -3812.8065913366
>
> 15 OT CG 0.16E+00 210.6 0.00805198 -3826.1089223976
> -1.92E+01
>
> 16 OT LS 0.63E+00 189.0 -3838.1840259780
>
> 17 OT CG 0.63E+00 139.3 0.01014323 -3836.3256620356
> -1.02E+01
>
> 18 OT LS 0.69E-01 178.3 -3783.3719988474
>
> 19 OT CG 0.69E-01 191.3 0.00797083 -3836.4177607144
> -9.21E-02
>
>
>
>
>
> However when I changed the EPS under the SCCS section as below, it did
> converge. Still, it did not give information about solvation-free and
> polarization energy which makes with and without solvent have the same
> energy. &SCCS ON
>
> DERIVATIVE_METHOD FFT
>
> DIELECTRIC_CONSTANT 78.36
>
> EPS_SCCS 1.0E-7
>
> EPS_SCF 1.0E-6
>
>
>
>
>
> output
>
>
> Electronic density on regular grids: -1119.9999756896
> 0.0000243104
>
> Core density on regular grids: 1119.9999999412
> -0.0000000588
>
> Total charge density on r-space grids: 0.0000242516
>
> Total charge density g-space grids: 0.0000242516
>
>
> Overlap energy of the core charge distribution:
> 0.00003421286733
>
> Self energy of the core charge distribution:
> -7742.74303176718968
>
> Core Hamiltonian energy:
> 1994.07265119910176
>
> Hartree energy:
> 2522.08940846651103
>
> Exchange-correlation energy:
> -632.17490075971477
>
> Dispersion energy:
> -0.55798902100351
>
>
> SCCS| Hartree energy of solute and solvent [Hartree]
> 2522.08940846651103
>
> SCCS| Hartree energy of the solute only [Hartree]
> 2522.08940846651103
>
> SCCS| Polarisation energy [Hartree]
> 0.00000000000000
>
> SCCS| [kcal/mol]
> 0.000
>
> SCCS| Cavitation energy [Hartree]
> 0.00000000000000
>
> SCCS| [kcal/mol]
> 0.000
>
> SCCS| Dispersion free energy [Hartree]
> 0.00000000000000
>
> SCCS| [kcal/mol]
> 0.000
>
> SCCS| Repulsion free energy [Hartree]
> 0.00000000000000
>
> SCCS| [kcal/mol]
> 0.000
>
> SCCS| Solvation free energy [Hartree]
> 0.00000000000000
>
> SCCS| [kcal/mol]
> 0.000
>
>
> Total energy:
> -3859.31382766942852
>
>
>
>
> I will appreciate your kind suggestion and support.
>
> Thank you in advance
>
>
> Quadri Adewuyi
> PhD student
>
>
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