[CP2K:2876] Re: Core Hamiltonian matrix output

Hanning Chen chenh... at gmail.com
Mon Oct 11 22:03:54 CEST 2010


Dear Juerg,

  Thank you for taking care of this issue. I have another trivial question:
what is the unit of the output core Hamiltonian matrix?  Are those matrix
elements in Hartree ?

  Best regards,

Hanning





On Sun, Oct 10, 2010 at 8:09 AM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> I think this is bug that has been recently introduced with the new matrix
> routines.
> We will try to locate and fix the bug in the next days.
>
> regards
>
> Juerg
>
> -----cp... at googlegroups.com wrote: -----
>
> To: cp2k <cp... at googlegroups.com>
> From: NUCP2K <chenh... at gmail.com>
> Sent by: cp... at googlegroups.com
> Date: 10/09/2010 11:32PM
> Subject: [CP2K:2875] Re: Core Hamiltonian matrix output
>
> Hi, CP2k developers,
>
>  I just found that if I reduce the number of ghost atoms from 9 to 4
> as shown below:
>
>   Fe   5.0 10.0 10.0
>   Fe  15.0 10.0 10.0
>   FX   7.0 10.0 10.0
>   FX   9.0 10.0 10.0
>   FX  11.0 10.0 10.0
>   FX  13.0 10.0 10.0 ,
>
> the output of Hamiltonian matrix suddenly looks reasonable. Now, I am
> wondering if there is a limitation on the number of ghost atoms in
> CP2k? I recall that they are primarily for the completeness of basis
> set. Am I right?
>
> Thanks.
>
> Hanning
>
>
>
> On Oct 9, 10:37 am, Hanning Chen <chenh... at gmail.com> wrote:
> > Dear CP2k developers,
> >
> >   What is the easiest way to print out the core Hamiltonian matrix
> of
> > <Phi_m | H | Phi_n > where Phi_m and Phi_n are the m th and n th basis
> set
> > functions, respectively.
> >
> >   I tried to do that using the input file below, but the output
> Hamiltonian
> > matrix in file "ao.out" is not sensible to me with many diagonal terms
> being
> > zero.
> >
> >   Any help is appreciated.
> >
> >   Thanks.
> >
> > Hanning Chen
> >
> > Department of Chemistry
> > Northwestern University
> > Evasnton, IL 60201
> >
> > &FORCE_EVAL
> >   METHOD Quickstep
> >   &DFT
> >     UKS
> >     CHARGE +5
> >     &MGRID
> >       CUTOFF 300
> >     &END MGRID
> >     &QS
> >       MAP_CONSISTENT
> >       EXTRAPOLATION PS
> >       EXTRAPOLATION_ORDER 3
> >       EPS_DEFAULT 1.0E-12
> >     &END QS
> >     &SCF
> >       EPS_SCF 1.0E-7
> >       SCF_GUESS RESTART
> >       MAX_SCF 10
> >     &END SCF
> >     &XC
> >       &XC_FUNCTIONAL PADE
> >       &END XC_FUNCTIONAL
> >     &END XC
> >     &POISSON
> >      POISSON_SOLVER WAVELET
> >      PERIODIC NONE
> >     &END POISSON
> >     &PRINT
> >      &AO_MATRICES
> >       &EACH
> >        QS_SCF 1000
> >        JUST_ENERGY 1
> >       &END EACH
> >       CORE_HAMILTONIAN
> >       FILENAME =ao.out
> >      &END AO_MATRICES
> >      &MO
> >      &END MO
> >     &END PRINT
> >   &END DFT
> >   &SUBSYS
> >     &CELL
> >       ABC 20.0 20.0 20.0
> >       PERIODIC NONE
> >     &END CELL
> >     &COORD
> >   Fe   5.0 10.0 10.0
> >   Fe  15.0 10.0 10.0
> >   FX   6.0 10.0 10.0
> >   FX   7.0 10.0 10.0
> >   FX   8.0 10.0 10.0
> >   FX   9.0 10.0 10.0
> >   FX  10.0 10.0 10.0
> >   FX  11.0 10.0 10.0
> >   FX  12.0 10.0 10.0
> >   FX  13.0 10.0 10.0
> >   FX  14.0 10.0 10.0
> >     &END COORD
> >     &KIND Fe
> >       BASIS_SET DZV-GTH-PADE
> >       POTENTIAL GTH-PADE-q16
> >     &END KIND
> >     &KIND FX
> >       ELEMENT Fe
> >       GHOST T
> >       BASIS_SET DZV-GTH-PADE
> >       POTENTIAL GTH-PADE-q16
> >     &END KIND
> >   &END SUBSYS
> > &END FORCE_EVAL
> > &GLOBAL
> >   PROJECT Fe
> >   RUN_TYPE ENERGY
> >   PRINT_LEVEL MEDIUM
> > &END GLOBAL
>
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