[CP2K-user] [CP2K:20822] SCCS Convergence issue
Quadri Olakunle Adewuyi
oq.adewuyi at gmail.com
Sat Oct 26 22:05:39 UTC 2024
Dear Muhammad,
Thanks for the suggestion, I appreciate it.
I will try to increase the iteration and update you.
Thanks so much
Quadri
On Sat, 26 Oct 2024 at 14:34, Muhammad Saleh <captainmozak at gmail.com> wrote:
> 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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