[CP2K-user] [CP2K:19355] cp2k vs. gaussian software

[K.AK]

Dear Jürg Hutter , Lucas Lodeiro , Matt Watkins, &cp2k users

Thank you for helpful advice.

I confirm the input file and try to  simulate optimization with the  
suggested input information.


regards
K.AK

2023年10月11日水曜日 17:48:05 UTC+9 Jürg Hutter:

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <
> kosh... 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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