[CP2K:3619] Re: xc funtional - TFW

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Nov 21 09:46:23 CET 2011


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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