[CP2K:5358] Re: Implementing new functionals

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

Hi

I think you need an additional

FRACTION 0.167

in the &HF Section

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: 06/03/2014 02:02AM
Subject: [CP2K:5358] Re: Implementing new functionals

After computing the total electronic energy for a neon atom using wB97X-V and comparing it to QChem reference results, it seems that the DFT XC energy in CP2K is not being computed correctly. Does anyone have any idea what might be wrong here? Perhaps the parametrization?

CP2K Results:
  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -148.47094303888323
  Core Hamiltonian energy:                                      0.61509680993492
  Hartree energy:                                              14.01686743627672
  Exchange-correlation energy:                                 -4.11859163513813
  Hartree-Fock Exchange energy:                                -3.38266780588875
  Dispersion energy:                                            0.02876776737550

  GAPW| Exc from hard and soft atomic rho1:                    -6.47114106845743
  GAPW| local Eh = 1 center integrals:                         17.39257016010844

  Total energy:                                              -130.39004137467197

  outer SCF iter =    2 RMS gradient =   0.85E-08 energy =       -130.3900413747
  outer SCF loop converged in   2 iterations or  435 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -130.390041374671966

QChem results (aug-cc-pVQZ/250,590):

 Nonlocal correlation =     0.0441808008
    7    -128.9329200166      6.16E-09 Convergence criterion met
 ---------------------------------------
 One-Electron    Energy =  -182.3744736608
 Total Coulomb   Energy =    65.8986384358
 Alpha Exchange  Energy =    -1.6882204462
 Beta  Exchange  Energy =    -1.6882204462
 DFT   Exchange  Energy =    -8.6509462294
 DFT Correlation Energy =    -0.4296976698
 Nuclear Repu.   Energy =     0.0000000000
 Nuclear Attr.   Energy =  -311.0040993334
 Kinetic         Energy =   128.6296256727


&FORCE_EVAL
  METHOD Quickstep
  &DFT
    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   0.167
           SCALE_LONGRANGE 0.833
           OMEGA 0.30
        &END
        &MEMORY
          MAX_MEMORY 256
        &END
      &END
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL NON_LOCAL
         &NON_LOCAL
           TYPE RVV10
           PARAMETERS 6.3 0.0093
           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 10.0 10.0 10.0
      PERIODIC NONE
    &END CELL
    &COORD
Ne       0.0000 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

  
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