[CP2K-user] [CP2K:20820] SCCS Convergence issue
Quadri Olakunle Adewuyi
oq.adewuyi at gmail.com
Sat Oct 26 18:17:09 UTC 2024
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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