[CP2K:3891] high binding energy
Sandeep Kumar Reddy
kuma... at gmail.com
Wed Jul 4 08:57:36 UTC 2012
Hi,
I used same functional (BLYP + D) and same Poisson solver, but
different PP (T*roullier*-*Martins). I will check with G*oedecker PP.
Regards,
Sandeep
1
On Wed, Jul 4, 2012 at 1:45 PM, <hut... at pci.uzh.ch> wrote:
> Hi
>
> Maybe you should really use exactly the same setup (Basis and Functional
> using GAPW) as
> a starting point and then step for step introduce pseudopotentials and
> other basis sets and e.g. dispersion corrections.
> The comparision with CPMD has been done with the same PP and functionals
> (BLYP+D2),
> and Poisson solver?
> If yes, this would point towards a basis set problem.
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Sandeep Kumar Reddy
> Sent by: cp... at googlegroups.com
> Date: 07/02/2012 03:13PM
> Subject: [CP2K:3886] high binding energy
>
> Dear all,
> I want to calculate binding energy and compare with
> Gaussian's result and then i would like to proceed to bulk simulations.
>
> My system one ion pair (it's an ionic liquid). I did geometry
> optimizations of cation, anion and ion-pair and calculated the binding
> energy. This value is equal to -119 kcal/mol. After adding BSSE
> corrections, it is reduced to -116 kcal/mol. For comparison, i carried out
> same calculations at MP2/aug-cc-pVDZ level using Gaussian package and this
> value is equal to -104 kcal/mol (BSSE corrected). A difference of 10
> kcal/mol of such calculation is discouraging.
>
> (I have used same functional, cell parameters, cutoff, potentials for all
> three calculations)
>
>
> I repeated the calculations by changing cutoff (to 480 Ry) and increasing
> box length (20 \AA). But it gives me same binding energy. Additionally, i
> have done same calculations in plane wave basis set using CPMD code. It
> gives 105 kcal/mol, very close to MP2 result.
>
> I am not able to figure out why it happens. Could anybody comment on my
> input files ?
>
>
> Ion-pair :
>
> &GLOBAL
> PROJECT dimethyl_ammonium_bromide
> RUN_TYPE GEO_OPT
> PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME /panfs/home/Xsreddy/cp2k/tests/QS/BASIS_MOLOPT
> POTENTIAL_FILE_NAME /panfs/home/Xsreddy/cp2k/tests/QS/POTENTIAL
> &MGRID
> CUTOFF 280
> NGRIDS 5
> &END MGRID
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-10
> &END QS
> &SCF
> MAX_SCF 50
> EPS_SCF 1.0E-6
> SCF_GUESS ATOMIC
> &OT ON
> MINIMIZER CG
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.001
> &END OT
> &OUTER_SCF
> MAX_SCF 100
> EPS_SCF 1.0E-6
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &vdW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD2
> REFERENCE_FUNCTIONAL BLYP
> &END PAIR_POTENTIAL
> &END vdW_POTENTIAL
> &END XC
> &POISSON
> POISSON_SOLVER WAVELET
> PERIODIC NONE
> &END POISSON
> &END DFT
> &SUBSYS
> &CELL
> ABC 20.0 20.0 20.0
> PERIODIC NONE
> &END CELL
> &COORD
> H 1.82622900 0.00011700 1.45609900
> H 0.41368700 -0.00011700 0.43855600
> N 1.53927100 0.00002300 0.47861600
> C 1.97625500 -1.24136700 -0.20041700
> H 3.06445100 -1.28419200 -0.25417500
> H 1.58040100 -2.09266400 0.34985900
> H 1.53907000 -1.23367800 -1.19754500
> C 1.97589400 1.24149000 -0.20039300
> H 1.54099200 1.23242900 -1.19850300
> H 1.57755100 2.09264100 0.34831700
> H 3.06414500 1.28582600 -0.25177600
> Br -1.40269500 -0.00003600 -0.01818000
> &END COORD
> &TOPOLOGY
> &CENTER_COORDINATES
> &END
> &END
> &KIND H
> BASIS_SET DZVP-MOLOPT-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
> &KIND C
> BASIS_SET DZVP-MOLOPT-GTH
> POTENTIAL GTH-BLYP-q4
> &END KIND
> &KIND N
> BASIS_SET DZVP-MOLOPT-GTH
> POTENTIAL GTH-BLYP-q5
> &END KIND
> &KIND Br
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q7
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &MOTION
> &GEO_OPT
> MAX_FORCE 0.0001
> MAX_ITER 500
> OPTIMIZER BFGS
> &END GEO_OPT
> &END MOTION
>
>
> Other input files are enclosed.
>
> Thanks.
>
> Regards,
> Sandeep
>
>
>
>
>
>
>
>
>
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>
> [attachment "ion-pair.in" removed by Jürg Hutter/at/UZH]
> [attachment "cation.in" removed by Jürg Hutter/at/UZH]
> [attachment "anion.in" removed by Jürg Hutter/at/UZH]
>
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