[CP2K:3620] Re: xc funtional - TFW

Joanyi Chen jny... at gmail.com
Fri Dec 2 18:33:37 CET 2011


Hi Juerg,

Thanks for your suggestions.

I'll shorten my question into one simple setence,  so will not waste your
time.
I want to make sure that the forms of TF and TFW funtionals are
implemented from the Thomas-Fermi model and the Weizsacker correction to
the Thomas-Fermi kinetic energy?
Thank you!

regards,
Joan
-----------------------------------------------------------------------
In case anyone is interested in the reason for such a stupid quetion. I'll
explain as follows.
 I did some calculations by using TF and BLYP
functionals. When comparing the results, the energies of using  TF
functional+ BLYP are higher than BLYP.
It's strange for me since the TF model are hypothesized at 0 K, so the
kinetic energy should be underestimated. However the outcomes are exactly
opposite. Or maybe it has something to do with my inputfile...?

Thanks for any suggestion and hint.

There are some data from my output file.
          TF+BLYP      BLYP
H        -0.26489     -0.49740
He      -1.35442     -2.83187
CO2   -22.50647   -37.96400
CH4    -3.97605    -8.04579


Please allow me to post my input file again.
&GLOBAL
   PROJECT H
   PRINT_LEVEL MEDIUM
   RUN_TYPE ENERGY
 &END GLOBAL
 &FORCE_EVAL
   METHOD QS
   &DFT
     BASIS_SET_FILE_NAME ~/cp2k/tests/QS/ALL_BASIS_SETS
     POTENTIAL_FILE_NAME ~/cp2k/tests/QS/POTENTIAL
     CHARGE 0
     MULTIPLICITY 2
     LSD
     &QS
       METHOD GPW
     &END QS
     &SCF
       EPS_DIIS 1.0E-2
       EPS_SCF 1.0E-8
       MAX_SCF 100
       SCF_GUESS ATOMIC
                  &OT T
          ALGORITHM IRAC
         &END OT
     &END SCF
       &XC
       &XC_FUNCTIONAL BLYP
        &TF T
        &END TF
       &END XC_FUNCTIONAL
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       ABC 10.0 10.0 10.0
     &END CELL
     &COORD
    H     0.00000000  0.00000000  0.00000000
         &END COORD
     &KIND H
       BASIS_SET DZVP-GTH-BLYP
       POTENTIAL GTH-BLYP-q1
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL



2011/11/21 <hut... at pci.uzh.ch>

> Hi
>
> the OFGPW code in CP2K is a leftover of a currently abandoned
> project. It should be correct, although it is not well tested.
> There are two problems with the implementation:
> - you need local pseudopotentials
> - convergence is very poor
> Unless you are willing to invest a lot of time into the code
> I would not recommend to start a project based on this implementation.
>
> 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
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp2k <cp... at googlegroups.com>
> From: joanyi Chen
> Sent by: cp... at googlegroups.com
> Date: 11/20/2011 02:31PM
> Subject: [CP2K:3619] Re: xc funtional - TFW
>
> Hi Juerg,
>
> Thank you for your reply.
> Actually I want to use orbital-free method to do calculations,
> and TF and TFW are selected kinetic energy funtionals.
> If I add OFGPW option for orbtial free under QS, does it make sense
> for this calculation? Are there other parameters needed
> to be set?(Sorry to bug you like this, it's just I only find the
> OFGPW option from the keyword "orbital-free" in the manual.)
>
> Then, I just added the OFGPW option to see if it's ok, the notorious
>  forrtl: severe (174): SIGSEGV, segmentation fault occurred.
> However, when I change OFGPW to GPW and GAPW, they work.
> Wandering whether it's associated with setting of parameters?
>
> Thanks for any tip or hint.
> regards,
> Joan
> On 11月18日, 下午5時19分, hut... at pci.uzh.ch wrote:
> > Hi
> >
> > although I'm not perfectly sure, this might be a bug in the code.
> > On the other hand I doubt that you want to do such a calculation.
> > The TF and TFW functionals are kinetic energy functionals and
> > do not make sense in the setup you have. Try some of the
> > standard XC functionals.
> >
> > 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
> > ---------------------------------------------------------------
> >
> > -----cp... at googlegroups.com wrote: -----
> >
> > To: cp2k <cp... at googlegroups.com>
> > From: joanyi Chen
> > Sent by: cp... at googlegroups.com
> > Date: 11/16/2011 08:05AM
> > Subject: [CP2K:3602] xc funtional - TFW
> >
> > Dear cp2k users,
> > I'm trying to calculate single point energy on cp2k. According to
> > [CP2K:2693], I encoutered almost the same issue. I was asked to add
> > LSD under DFT, because of the odd number of electrons. Then, I added
> > LSD, ran the script below, except the xc funtional part. I chose TF as
> > the funtional. It works. After that, I change the xc funtional to TFW,
> > the error comes along...
> >
> > Here is my input file
> > &GLOBAL
> >   PROJECT CCH
> >   PRINT_LEVEL MEDIUM
> >   RUN_TYPE ENERGY
> > &END GLOBAL
> > &FORCE_EVAL
> >   METHOD QS
> >   &DFT
> >     BASIS_SET_FILE_NAME ~/cp2k/tests/QS/ALL_BASIS_SETS
> >     POTENTIAL_FILE_NAME ~/cp2k/tests/QS/POTENTIAL
> >     CHARGE 0
> >     MULTIPLICITY 2
> >     LSD
> >     &QS
> >       EPS_DEFAULT 1.0E-8
> >     &END QS
> >     &SCF
> >       EPS_DIIS 1.0E-14
> >       EPS_SCF 1.0E-8
> >       MAX_SCF 100
> >       SCF_GUESS ATOMIC
> >         &OUTER_SCF T
> >         &END OUTER_SCF
> >         &OT T
> >          ALGORITHM IRAC
> >         &END OT
> >     &END SCF
> >       &XC
> >       &XC_FUNCTIONAL
> >        &TFW T
> >        &END TFW
> >       &END XC_FUNCTIONAL
> >     &END XC
> >   &END DFT
> >   &SUBSYS
> >     &CELL
> >       ABC 8.0 4.0 4.0
> >     &END CELL
> >     &COORD
> >     C     0.00000000     0.00000000    -0.47096960
> >     C     0.00000000     0.00000000     0.73273419
> >     H     0.00000000     0.00000000    -1.53442998
> >     &END COORD
> >     &KIND H
> >       BASIS_SET DZVP-GTH-BLYP
> >       POTENTIAL GTH-BLYP-q1
> >     &END KIND
> >     &KIND C
> >       BASIS_SET DZVP-GTH-BLYP
> >       POTENTIAL GTH-BLYP-q4
> >     &END KIND
> >   &END SUBSYS
> > &END FORCE_EVAL
> > and the error.
> > ************************************************************************
> >  *** 14:21:29 ERRORL2 in xc_rho_set_types:xc_rho_set_get processor 0
> > ***
> >  *** err=-300 condition FAILED at line 434
> > ***
> >
> > ************************************************************************
> >
> >  ===== Routine Calling Stack =====
> >
> >            11 tfw_lsd_eval
> >            10 xc_functional_eval
> >             9 xc_rho_set_and_dset_create
> >             8 xc_vxc_pw_create
> >             7 qs_vxc_create
> >             6 qs_ks_build_kohn_sham_matrix
> >             5 qs_ks_update_qs_env
> >             4 init_scf_loop
> >             3 scf_env_do_scf
> >             2 qs_energies_scf
> >             1 CP2K
> >  CP2K| condition FAILED at line 434
> >  CP2K| Abnormal program termination, stopped by process number 0
> >
> > Any hint or suggestion will be helpful.
> > Thank you!
> >
> > Joan
> >
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