hybrid DFT for bulk
molecule
san... at gmail.com
Fri Jul 18 21:09:42 UTC 2008
Hi Juerg,
Ok, I will do more tests for larger systems.
However, the behavior looks more like a bug rather than the
numerical errors caused by \Gamma-only sampling and the
minimum images.
-molecule
On Jul 18, 3:19 am, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi
>
> the exact exchange code in CP2K is still under development.
> Especially for periodic systems and non-short range 1/r.
> Currently the code is not stable for small unit cells.
> The size where it becomes stable depends on the system.
> These problems are related to the gamma point approximation
> and the minimum image convention, see the literature.
> That your system is a metal is a bonus problem.
>
> regards
>
> 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
> ----------------------------------------------------------
>
>
>
> On Thu, 17 Jul 2008, sh ke wrote:
>
> > Hello, Dear All,
>
> > Has anyone done a hybrid DFT, like pbe0, calculation for bulks, like Au?
> > I did pbe0 and b3lyp calculations for bulk Au with a 4-atom unit cell
> > but the result
> > is a mess. Can anyone help?
>
> > .inp file:
>
> > METHOD Quickstep
> > &DFT
> > #
> > # LSD
> > # UKS F
> > # ROKS F
> > # MULTIPLICITY 0
> > # PLUS_U_METHOD
> > # CHARGE 0
> > #
> > BASIS_SET_FILE_NAME ../BASIS_SET
> > POTENTIAL_FILE_NAME ../POTENTIAL
> > &MGRID
> > CUTOFF 200
> > REL_CUTOFF 50
> > &END MGRID
> > &QS
> > METHOD GPW
> > &END QS
> > &POISSON
> > PERIODIC XYZ
> > PSOLVER PERIODIC
> > &END POISSON
> > &SCF
> > # &OT on
> > # PRECONDITIONER FULL_ALL
> > # MINIMIZER DIIS
> > # &END OT
> > ADDED_MOS 21
> > MIXING 0.1
> > SMEAR 0.1
> > MAX_DIIS 5
> > EPS_SCF 1.0E-6
> > SCF_GUESS ATOMIC
> > MAX_SCF 100
> > &END SCF
> > # &XC
> > # &XC_FUNCTIONAL
> > # &BECKE88
> > # SCALE_X 0.95238
> > # &END
> > # &BECKE88_LR
> > # OMEGA 0.33
> > # SCALE_X -0.94979
> > # &END
> > # &LYP
> > # SCALE_C 1.0
> > # &END
> > # &XALPHA
> > # SCALE_X -0.13590
> > # &END
> > # &END XC_FUNCTIONAL
> > # &HF
> > # &SCREENING
> > # EPS_SCHWARZ 1.0E-10
> > # EPS_BOX 1.0E-10
> > # &END
> > # &MEMORY
> > # MAX_MEMORY 500
> > # &END
> > # &INTERACTION_POTENTIAL
> > # POTENTIAL_TYPE MIX_CL
> > # OMEGA 0.33
> > # SCALE_LONGRANGE 0.94979
> > # SCALE_COULOMB 0.18352
> > # &END
> > # &END
> > # &END XC
> > #
> > # &XC
> > # &XC_FUNCTIONAL Pade
> > # &END XC_FUNCTIONAL
> > # &END XC
> > #
> > # &XC
> > # &XC_FUNCTIONAL NONE
> > # &END XC_FUNCTIONAL
> > # &HF
> > # &SCREENING
> > # EPS_SCHWARZ 1.0E-6
> > # EPS_BOX 1.0E-6
> > # SCREEN_P_FORCES TRUE
> > # &END
> > # &MEMORY
> > # MAX_MEMORY 2000
> > # &END
> > # &PERIODIC
> > # NUMBER_OF_SHELLS 2
> > # &END
> > # &END
> > # &END XC
> > #
> > &XC
> > &XC_FUNCTIONAL PBE0
> > &END XC_FUNCTIONAL
> > &HF
> > &SCREENING
> > EPS_SCHWARZ 1.0E-10
> > EPS_BOX 1.0E-10
> > &END
> > &MEMORY
> > MAX_MEMORY 2000
> > &END
> > &PERIODIC
> > NUMBER_OF_SHELLS 4
> > &END
> > &END
> > &END XC
> > #
> > &END DFT
> > &SUBSYS
> > &CELL
> > ABC 4.08 4.08 4.08
> > UNIT ANGSTROM
> > PERIODIC XYZ
> > &END CELL
> > &COORD
> > Au 0.00 0.00 0.00
> > Au 2.04 2.04 0.00
> > Au 0.00 2.04 2.04
> > Au 2.04 0.00 2.04
> > &END COORD
> > &KIND Au
> > BASIS_SET TZ-GTH
> > POTENTIAL GTH-PADE-q11
> > &END KIND
> > &END SUBSYS
> > &END FORCE_EVAL
> > &GLOBAL
> > PROJECT Au4-rCAM-B3LYP
> > PRINT_LEVEL MEDIUM
> > RUN_TYPE ENERGY_FORCE
> > &END GLOBAL
>
> > Output:
>
> > CELL| Volume [ANGSTROM**3]: 67.917
> > CELL| Vector a [ANGSTROM]: 4.080 0.000 0.000 |a| = 4.080
> > CELL| Vector b [ANGSTROM]: 0.000 4.080 0.000 |b| = 4.080
> > CELL| Vector c [ANGSTROM]: 0.000 0.000 4.080 |c| = 4.080
> > CELL| Angle (b,c) [degree]: 90.000
> > CELL| Angle (a,c) [degree]: 90.000
> > CELL| Angle (a,b) [degree]: 90.000
> > CELL| Grid size for subcell generation 2.000
>
> > CELL_REF| Volume [ANGSTROM**3]: 67.917
> > CELL_REF| Vector a [ANGSTROM 4.080 0.000 0.000 |a| = 4.080
> > CELL_REF| Vector b [ANGSTROM 0.000 4.080 0.000 |b| = 4.080
> > CELL_REF| Vector c [ANGSTROM 0.000 0.000 4.080 |c| = 4.080
> > CELL_REF| Angle (b,c) [degree]: 90.000
> > CELL_REF| Angle (a,c) [degree]: 90.000
> > CELL_REF| Angle (a,b) [degree]: 90.000
> > CELL_REF| Grid size for subcell generation 2.000
>
> > GENERATE| Preliminary Number of Bonds generated: 0
> > GENERATE| Achieved consistency in connectivity generation.
> > GENERATE| Number of Bonds generated: 0
> > GENERATE| Preliminary Number of Bends generated: 0
> > GENERATE| Number of Bends generated: 0
> > GENERATE| Number of UB generated: 0
> > GENERATE| Preliminary Number of Torsions generated: 0
> > GENERATE| Number of Torsions generated: 0
> > GENERATE| Number of Impropers generated: 0
> > GENERATE| Number of 1-4 interactions generated: 0
>
> > *******************************************************************************
> > *******************************************************************************
> > ** **
> > ** ##### ## ## **
> > ** ## ## ## ## ## **
> > ** ## ## ## ###### **
> > ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
> > ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
> > ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
> > ** ## ### ## ## ## ## ## ## ## ## ## ## **
> > ** ####### ##### ## ##### ## ## #### ## ##### ## **
> > ** ## ## **
> > ** **
> > ** ... make the atoms dance **
> > ** **
> > ** Copyright (C) by CP2K Developers Group (2000 - 2008) **
> > ** **
> > *******************************************************************************
>
> > DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
> > DFT| Multiplicity 1
> > DFT| Number of spin states 1
> > DFT| Charge 0
> > DFT| Self-interaction correction (SIC) NO
> > DFT| Cutoffs: density 1.000000E-10
> > DFT| gradient 1.000000E-10
> > DFT| tau 1.000000E-10
> > DFT| cutoff_smoothing_range 0.000000E+00
> > DFT| XC density smoothing NONE
> > DFT| XC derivatives PW
> > FUNCTIONAL| ROUTINE=NEW
> > FUNCTIONAL| PBE:
> > FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
> > FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized}
>
> > QS| Method: GPW
> > QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
> > QS| Number of grid levels: 4
> > QS| Density cutoff [a.u.]: 100.0
> > QS| Multi grid cutoff [a.u.]: 1) grid level 100.0
> > QS| 2) grid level 33.3
> > QS| 3) grid level 11.1
> > QS| 4) grid level 3.7
> > QS| Grid level progression factor: 3.0
> > QS| Relative density cutoff [a.u.]: 25.0
> > QS| Consistent realspace mapping and integration
> > QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
> > QS| eps_core_charge: 1.0E-12
> > QS| eps_rho_gspace: 1.0E-10
> > QS| eps_rho_rspace: 1.0E-10
> > QS| eps_gvg_rspace: 1.0E-05
> > QS| eps_ppl: 1.0E-12
> > QS| eps_ppnl: 1.0E-12
>
> > ATOMIC KIND INFORMATION
>
> > 1. Atomic kind: Au Number of atoms: 4
>
> > Orbital basis set information for TZ-GTH
>
> > Number of orbital shell sets:
>
> ...
>
> read more »
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