Core Hamiltonian matrix output

NUCP2K chenh... at gmail.com
Sat Oct 9 23:32:42 CEST 2010


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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