[CP2K-user] [CP2K:19353] cp2k vs. gaussian software
Jürg Hutter
hutter at chem.uzh.ch
Wed Oct 11 08:47:58 UTC 2023
Hi
you need to use 5D for G16 or else you have a different basis set!
for the CP2K input I suggest:
Wavelet solver and a box of 15 A cube.
Don't use the truncated Coulomb option (INTERACTION_POTENTIAL) !
regards
JH
________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 at gmail.com>
Sent: Wednesday, October 11, 2023 10:40 AM
To: cp2k
Subject: Re: [CP2K:19353] cp2k vs. gaussian software
Dear Jürg Hutter & cp2k experts
Thank you for your help.
In gaussian, I do not use the restricted and 5D route sections.
My cp2k input is below.
&GLOBAL
PROJECT DFT
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 30 30 30
&END CELL
&COORD
F 10.69500000 2.27100000 4.22400000
O 8.93200000 4.13200000 5.23700000
O 7.05100000 4.66200000 1.12700000
N 8.78700000 3.21200000 1.33800000
H 8.75500000 3.01000000 0.50200000
N 8.01900000 4.37700000 3.16800000
H 7.47000000 4.95200000 3.49700000
C 9.79100000 2.87300000 3.41700000
C 8.91600000 3.82000000 4.04300000
C 7.89700000 4.11800000 1.82400000
C 9.73100000 2.60600000 2.12200000
H 10.33200000 2.00400000 1.74400000
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&KIND H
BASIS_SET 6-31Gdp
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET 6-31Gdp
POTENTIAL ALL
&END KIND
&KIND F
BASIS_SET 6-31Gdp
POTENTIAL ALL
&END KIND
&KIND N
BASIS_SET 6-31Gdp
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET 6-31Gdp
POTENTIAL ALL
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_SET_6-31G_DP_FNCHO
POTENTIAL_FILE_NAME ./ALL_POTENTIALS
CHARGE 0
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-14
EPSFIT 1.0E-8
&END QS
&XC
&XC_FUNCTIONAL
&LYP
SCALE_C 0.81 ! 81% LYP correlation
&END
&BECKE88
SCALE_X 0.72 ! 72% Becke88 exchange
&END
&VWN
FUNCTIONAL_TYPE VWN3
SCALE_C 0.19 ! 19% LDA correlation
&END
&XALPHA
SCALE_X 0.08 ! 8% LDA exchange
&END
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-12
&END
&MEMORY
MAX_MEMORY 100
&END
&INTERACTION_POTENTIAL ! for condensed phase systems
POTENTIAL_TYPE TRUNCATED ! should be less than halve the cell
CUTOFF_RADIUS 4.0 ! data file needed with the truncated operator
T_C_G_DATA ./t_c_g.dat
&END
FRACTION 0.20
&END HF
&END XC
&MGRID
CUTOFF 400
NGRIDS 4
REL_CUTOFF 60
&END MGRID
&POISSON ! Solver requested for non periodic calculations
PERIODIC NONE
PSOLVER MT ! Type of solver MT > WAVELET
&END POISSON
&SCF
EPS_SCF 1.0E-07
MAX_SCF 20
SCF_GUESS ATOMIC ! Change the initial guess for the wavefunction. RESTART > ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&PRINT
&MULLIKEN ON
FILENAME ./mulliken.dat
PRINT_ALL
&END MULLIKEN
&END PRINT
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 1.8E-03
MAX_FORCE 4.5E-04
RMS_DR 1.2E-03
RMS_FORCE 3.0E-04
OPTIMIZER CG
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
Are this input file accurate and consistment with your input?
regards
K.AK
2023年10月11日水曜日 17:16:52 UTC+9 Jürg Hutter:
Here is my G16 command line:
#N RB3LYP/6-31G** 5D opt
How about you posting your cp2k input file. Did you follow my
suggestions?
regards
JH
________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <kosh... at gmail.com>
Sent: Wednesday, October 11, 2023 9:56 AM
To: cp2k
Subject: Re: [CP2K:19350] cp2k vs. gaussian software
Dear Jürg Hutter & cp2k experts
Thank you for your help.
Your results are great consistment.
but, I did not get the same results.
Probably, I think the accurate conditions for gaussian and cp2k program.
If possible, it would be helpful if you could attach the file calculation terms or input failes (gaussian: .gjf , cp2k: .inp).
regards
K.AK
2023年10月11日水曜日 16:16:38 UTC+9 Jürg Hutter:
Hi
for your reference, here are the charges I get after geometry optimization.
I used default settings in both codes.
G16 CP2K
1 C 0.302512 0.302685
2 C 0.056933 0.056588
3 N -0.521581 -0.521206
4 C 0.650616 0.649432
5 N -0.561838 -0.561196
6 C 0.487665 0.486565
7 F -0.293979 -0.294131
8 O -0.424335 -0.423591
9 H 0.296440 0.296449
10 O -0.442591 -0.441756
11 H 0.299573 0.299576
12 H 0.150585 0.150585
regards
JH
________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <kosh... at gmail.com>
Sent: Wednesday, October 11, 2023 2:50 AM
To: cp2k
Subject: Re: [CP2K:19346] cp2k vs. gaussian software
Dear Jürg Hutter & cp2k experts
I tried to simulate optimization with suggested conditions.
But, the atomic charge were a little different in case of gaussian or cp2k software.
I confirmed the structure consistment with before and after optimization.
The results of mulliken atomic sharge are below.
Gaussian cp2k
F -0.27228 -0.29413
O -0.476218 -0.424407
O -0.490938 -0.44221
N -0.571762 -0.522822
H 0.29534 0.29644
N -0.611851 -0.56184
H 0.298201 0.299782
C 0.268481 0.302454
C 0.569844 0.487981
C 0.747199 0.650784
C 0.092956 0.057482
H 0.151035 0.150487
What did the difference of charges be caused?
Is this charge difference an acceptable difference in DFT field?
regards
K.AK
2023年10月11日水曜日 0:02:21 UTC+9 K.AK:
Dear Jürg Hutter & cp2k users
Thank you for your suggestion.
I try to do simutation with the set conditions you suggested.
regards
K.AK
2023年10月10日火曜日 16:50:45 UTC+9 Jürg Hutter:
Hi
use a larger box.
use a cubic box.
use PERIODIC NONE and a corresponding POISSON SOLVER
make the other changes I suggested.
regards
JH
________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <kosh... at gmail.com>
Sent: Tuesday, October 10, 2023 9:46 AM
To: cp2k
Subject: Re: [CP2K:19332] cp2k vs. gaussian software
Dear Jürg Hutter & cp2k community
Thank you for reply.
I confirmed the structure after geometry optimization.
As attached snapshots, I get the much different structure of before and after optimization.
I am putting in attachment the obtained snapshots (left:before, right: after).
Probably, I think that the molecule connectivities did not keep the initial atoms under simulation.
In case of Gaussian program, I confirmed the consistment of structure with before and after optimization.
How do I solve this problem?
Please advise the method to solve it.
regards
K.AK[before optimization.png][after optimization.png]
2023年10月10日火曜日 16:21:51 UTC+9 Jürg Hutter:
Hi
I made some changes to your input:
EPS_ISO -> use the default value
&MGRID
CUTOFF 400
NGRIDS 4
REL_CUTOFF 60
&END MGRID
I used the default interaction potential. You probably should use
a setting for an isolated molecule (Poisson solver, Periodicity NONE)
to get best comparison to QC programs.
I also used an cubic box, I don't see why you have does angles defined.
I calculated the charges at the initial geometry:
CP2K G16
1 C 0.298435 0.302041
2 C 0.058327 0.056900
3 N -0.521926 -0.521311
4 C 0.648801 0.647720
5 N -0.562059 -0.561722
6 C 0.486531 0.485664
7 F -0.297309 -0.295955
8 O -0.430784 -0.419662
9 H 0.303720 0.295938
10 O -0.441045 -0.438800
11 H 0.297841 0.299063
12 H 0.159468 0.150124
Maybe the different Mulliken charges are due to another problem,
e.g. different geometries after optimization?
regards
JH
________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <kosh... at gmail.com>
Sent: Monday, October 9, 2023 11:29 AM
To: cp2k
Subject: [CP2K:19322] cp2k vs. gaussian software
Dear experts,
I am performing DFT calculations using the QS method.
Also, I did the same optimization using Gaussian.
In the case of Gaussian software, the simulated conditions were below.
Basis set: 6-31G(d,p), Simulation: DFT, B3LYP
But, the results of atomic charge caluculated from Mulliken population are much different.
(I used ALL_POTINTIALS at cp2k/data/ as potentials.)
Please advise about the cp2k simulation method and input file.
I am putting in attachment my input.
Best wishes
K.AK
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