[CP2K:5350] rVV10 and UKS

[hut... at chem.uzh.ch]

Hi

the error message you see is due to a safety stop for the
combination of UKS and vdW-NL options. This combination has never
been implemented. Assuming that the vdW-NL functionals work on
the total density (rhoa + rhob) without any spin effect, the
implementation would be rather straightforward. However, it has
not been done yet.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 05/29/2014 10:42PM
Subject: [CP2K:5350] rVV10 and UKS

Hello all,

I'm getting the error :

 *************************************************************************
 *** 18:20:14 ERRORL2 in qs_vxc:qs_vxc_create processor 0  :: err=-300 ***
 *** condition FAILED at line 309                                      ***
 *************************************************************************

When I run with this input file:

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    UKS
    BASIS_SET_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/POTENTIAL
    &MGRID
      CUTOFF 1000
      NGRIDS 5
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GAPW
      EPS_PGF_ORB 1.0E-12
      EPS_FILTER_MATRIX 0.0e0
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END
    &SCF
      EPS_SCF 1.0E-8
      SCF_GUESS ATOMIC
      MAX_SCF 400
      &OUTER_SCF
        EPS_SCF 1.0E-8
        MAX_SCF 50
      &END OUTER_SCF
      &OT ON
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &BECKE97
            PARAMETRIZATION  wB97X-V
            SCALE_X 1.0
            SCALE_C 1.0
        &END
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
           EPS_SCHWARZ 1.0E-14
        &END
        &INTERACTION_POTENTIAL
           POTENTIAL_TYPE MIX_CL
           SCALE_COULOMB   0.833
           SCALE_LONGRANGE 0.167
           OMEGA 0.30
        &END
        &MEMORY
          MAX_MEMORY 256
        &END
      &END
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL NON_LOCAL
         &NON_LOCAL
           TYPE RVV10
           PARAMETERS 6.4 0.008
           VERBOSE_OUTPUT
           KERNEL_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/rVV10_kernel_table.dat
           CUTOFF  150
         &END NON_LOCAL
      &END vdW_POTENTIAL
   &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 20.0 10.0 10.0
      PERIODIC NONE
    &END CELL
    &COORD
Ne       11.25 0.0000 0.0000
Ne       8.75 0.0000 0.0000
    &END COORD
    &KIND Ne
      BASIS_SET aug-cc-pVQZ
      LEBEDEV_GRID 590
      RADIAL_GRID 250
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT wb97xv25
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
  &TIMINGS
    THRESHOLD 0.000000001
  &END
&END GLOBAL


If I remove either "UKS" or the vdW_POTENTIAL section, the calculation works fine. Am I missing some physical insight as to why UKS and rVV10 should be incompatible or is there perhaps something wrong with the input file?

Thanks,
August  
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