[CP2K:3602] xc funtional - TFW

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Nov 18 10:19:46 CET 2011


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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