xc funtional - TFW
joanyi Chen
jny... at gmail.com
Sun Dec 11 02:42:17 UTC 2011
Hi Juerg,
Thanks for the very important notice.
So my previous input file is not a straightforward way to do orbital-
free calculations. As you mentioned before, the OFGPW method is
probably not well-tested, and yet I'm not able to improve it.
Would you mind showing an example/input file on how to do orbital-free
calculations with TF or TFW model? It will help me to get a clearer
picture of OF. And I really appreciate your warm support.
All the best wishes from Taipei at 19 ºC ：)
regards
Joan
On 12月3日, 上午1時47分, hut... at pci.uzh.ch wrote:
> Hi
>
> TF is the Thomas-Fermi kinetic energy model.TFWis TF + von Weizsaecker correction
>
> BUT, if you do METHOD GPW
> then you always have the Kohn-Sham kinetic energy, adding to that
> TF orTFWdoes not make sense (double counting of kinetic energy).
>
> 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: cp... at googlegroups.com
> From: Joanyi Chen
> Sent by: cp... at googlegroups.com
> Date: 12/02/2011 06:33PM
> Subject: Re: [CP2K:3652] Re: xc funtional -TFW
>
> 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 andTFWfuntionals 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 andTFWare 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 andTFWfunctionals 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 toTFW,
> > 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
> > &ENDTFW
> > &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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