[CP2K:2877] Re: Core Hamiltonian matrix output

hut... at pci.uzh.ch hut... at pci.uzh.ch
Tue Oct 12 09:25:52 CEST 2010


Yes, it's Hartree units.

regards

Juerg
-----cp... at googlegroups.com wrote: -----

To: cp... at googlegroups.com
From: Hanning Chen <chenh... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 10/11/2010 10:03PM
Subject: Re: [CP2K:2877] Re: Core Hamiltonian matrix output

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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