[CP2K-user] [CP2K:19284] Very high RSME and RRSME in RESP charge fitting
Prateek Chowdhury
prateekchowdhury1 at gmail.com
Sat Sep 30 22:49:54 UTC 2023
Hello...
I am new to cp2k. I started with geometric optimization and partial charge
calculation of MoS2 (hexagonal) and CdS (cubic) crystals (2*2*1 supercells
for the time being) respectively. For charge calculation, I was using RESP
fitting method. For MoS2, the fitting was good showing sufficiently low
RRMSE (~ 0.09 - 0.1) and RMSE (~0.00005), respectively, and the fitted data
matched with literature too.
Conversely, during the same exercise for CdS, inspite of achieving
physically reasonable partial charges for both Cd (~ +2.00) and S (~
-2.00), the RRMSE (~ 0.98 - 0.99) and RMSE (~ 0.0008) came out to be
extremely high. I wonder why this is happening in doing the similar
exercise, despite using the similar PPs and Basis sets. I shall be highly
obliged if anyone helps me out with this. I have attached my input files
and the PPs and Basis sets used for both the cases below.
Cd (PP): GTH-PBE-q12
Cd (BS): DZVP-MOLOPT-SR-GTH-q12
S (PP): GTH-PBE-q6
S (BS): TZVP-MOLOPT-GTH-q6
Mo (PP): GTH-PBE-q14
Mo (BS): DZVP-MOLOPT-SR-GTH
S (PP): GTH-PBE-q6
S (BS): DZVP-MOLOPT-GTH
I am adding RESP charge printed sections for both the cases in two separate
files too.
Thanks in advance...
Prateek.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/da9368d2-4cfe-479b-bd52-dd6f007d24c5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230930/336b97ce/attachment.htm>
-------------- next part --------------
RESP 1 Mo 3.912250
RESP 2 S -1.727979
RESP 3 Mo 3.469619
RESP 4 S -1.835246
RESP 5 S -1.727976
RESP 6 S -1.835239
RESP 7 Mo 3.743370
RESP 8 S -1.694892
RESP 9 Mo 3.469613
RESP 10 S -1.835240
RESP 11 S -1.694903
RESP 12 S -1.835237
RESP 13 Mo 3.291544
RESP 14 S -1.639564
RESP 15 Mo 3.297772
RESP 16 S -1.753063
RESP 17 S -1.639563
RESP 18 S -1.753054
RESP 19 Mo 3.291562
RESP 20 S -1.639560
RESP 21 Mo 3.200912
RESP 22 S -1.712775
RESP 23 S -1.639571
RESP 24 S -1.712778
Total 0.000000
Root-mean-square (RMS) error of RESP fit: 7.91801E-05
Relative root-mean-square (RRMS) error of RESP fit: 1.25106E-01
-------------- next part --------------
&GLOBAL
PROJECT cds
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 11.62 11.62 5.81
&END CELL
&COORD
Cd 0.00000000 0.00000000 0.00000000
S 1.45250000 1.45250000 1.45250000
S 1.45250000 4.35750000 4.35750000
S 4.35750000 1.45250000 4.35750000
S 4.35750000 4.35750000 1.45250000
Cd 0.00000000 2.90500000 2.90500000
Cd 2.90500000 0.00000000 2.90500000
Cd 2.90500000 2.90500000 0.00000000
Cd 5.81000000 0.00000000 0.00000000
S 7.26250000 1.45250000 1.45250000
S 7.26250000 4.35750000 4.35750000
S 10.16750000 1.45250000 4.35750000
S 10.16750000 4.35750000 1.45250000
Cd 5.81000000 2.90500000 2.90500000
Cd 8.71500000 0.00000000 2.90500000
Cd 8.71500000 2.90500000 0.00000000
Cd 0.00000000 5.81000000 0.00000000
S 1.45250000 7.26250000 1.45250000
S 1.45250000 10.16750000 4.35750000
S 4.35750000 7.26250000 4.35750000
S 4.35750000 10.16750000 1.45250000
Cd 0.00000000 8.71500000 2.90500000
Cd 2.90500000 5.81000000 2.90500000
Cd 2.90500000 8.71500000 0.00000000
Cd 5.81000000 5.81000000 0.00000000
S 7.26250000 7.26250000 1.45250000
S 7.26250000 10.16750000 4.35750000
S 10.16750000 7.26250000 4.35750000
S 10.16750000 10.16750000 1.45250000
Cd 5.81000000 8.71500000 2.90500000
Cd 8.71500000 5.81000000 2.90500000
Cd 8.71500000 8.71500000 0.00000000
&END COORD
&KIND Cd
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-PBE-q12
&END KIND
&KIND S
BASIS_SET TZVP-MOLOPT-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT.txt
POTENTIAL_FILE_NAME ./POTENTIAL.txt
CHARGE 0
MULTIPLICITY 1
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
&END QS
&MGRID
CUTOFF 750
NGRIDS 4
REL_CUTOFF 30
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-05
MAX_SCF 100
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
ALPHA 0.2
BETA 1.5
METHOD PULAY_MIXING
NPULAY 5
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
&PAIR_POTENTIAL
D3BJ_SCALING 2.0 2.0 2.0 2.0
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&PROPERTIES
&RESP
&SPHERE_SAMPLING
&END
&END RESP
&FIT_CHARGE
&END FIT_CHARGE
&END PROPERTIES
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 1.0E-05
MAX_FORCE 1.0E-05
RMS_DR 1.0E-05
RMS_FORCE 1.0E-05
MAX_ITER 250
OPTIMIZER CG
&CG
MAX_STEEP_STEPS 0
RESTART_LIMIT 9.0E-01
&END CG
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
-------------- next part --------------
&GLOBAL
PROJECT mos2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 6.322 5.478 12.295
&END CELL
&COORD
Mo -0.00001580 1.82501333 3.07375000
S -0.00001580 1.82501333 7.71511250
Mo 1.58050000 0.91252035 9.22125000
S 1.58050000 0.91252035 1.56761250
S 0.00000000 1.82498595 10.72738750
S 1.58051581 0.91249298 4.57988750
Mo 3.16098420 1.82501333 3.07375000
S 3.16098420 1.82501333 7.71511250
Mo 4.74150000 0.91252035 9.22125000
S 4.74150000 0.91252035 1.56761250
S 3.16100000 1.82498595 10.72738750
S 4.74151581 0.91249298 4.57988750
Mo -1.58051580 4.56251963 3.07375000
S -1.58051580 4.56251963 7.71511250
Mo 0.00000000 3.65002665 9.22125000
S 0.00000000 3.65002665 1.56761250
S -1.58050000 4.56249225 10.72738750
S 0.00001581 3.64999928 4.57988750
Mo 1.58048420 4.56251963 3.07375000
S 1.58048420 4.56251963 7.71511250
Mo 3.16100000 3.65002665 9.22125000
S 3.16100000 3.65002665 1.56761250
S 1.58050000 4.56249225 10.72738750
S 3.16101581 3.64999928 4.57988750
&END COORD
&KIND Mo
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q14
&END KIND
&KIND S
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_SET
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
&QS
EPS_DEFAULT 1.0E-7
&END QS
&MGRID
CUTOFF 750
NGRIDS 4
REL_CUTOFF 30
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-05
MAX_SCF 200
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
ALPHA 0.5
METHOD PULAY_MIXING
NPULAY 5
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&DENSITY_FITTING
GCUT 2.45
MIN_RADIUS 0.264
NUM_GAUSS 3
PFACTOR 1.5
&END DENSITY_FITTING
&END DFT
&PROPERTIES
&RESP
&SPHERE_SAMPLING
&END
&PRINT
&COORD_FIT_POINTS
&END
&END
&END RESP
&END PROPERTIES
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 1.0E-04
MAX_FORCE 1.0E-04
RMS_DR 1.0E-04
RMS_FORCE 1.0E-04
MAX_ITER 250
OPTIMIZER CG
&CG
MAX_STEEP_STEPS 0
RESTART_LIMIT 9.0E-01
&END CG
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
-------------- next part --------------
RESP 1 Cd -2.336000
RESP 2 S 2.338112
RESP 3 S 2.333793
RESP 4 S 2.334640
RESP 5 S 2.336156
RESP 6 Cd -2.340249
RESP 7 Cd -2.335453
RESP 8 Cd -2.336062
RESP 9 Cd -2.334731
RESP 10 S 2.339209
RESP 11 S 2.337037
RESP 12 S 2.342364
RESP 13 S 2.339660
RESP 14 Cd -2.337034
RESP 15 Cd -2.336513
RESP 16 Cd -2.341948
RESP 17 Cd -2.334191
RESP 18 S 2.327352
RESP 19 S 2.330490
RESP 20 S 2.321137
RESP 21 S 2.331393
RESP 22 Cd -2.330442
RESP 23 Cd -2.329192
RESP 24 Cd -2.324471
RESP 25 Cd -2.330641
RESP 26 S 2.328812
RESP 27 S 2.331433
RESP 28 S 2.336403
RESP 29 S 2.332194
RESP 30 Cd -2.325088
RESP 31 Cd -2.335544
RESP 32 Cd -2.332626
Total 0.000000
Root-mean-square (RMS) error of RESP fit: 4.20508E-04
Relative root-mean-square (RRMS) error of RESP fit: 9.81835E-01
More information about the CP2K-user
mailing list