pseudopotential settings with non-local vdW functionals

[Wei]

Dear all,

we are testing the calculations with non-local vdW functionals 
(cp2k.2.4). We noticed that in all the testing files, argon01.inp - 
argon11.inp, the pseudopotential (pp) settings are PADE, which is used 
for LDA calculations. Since the xc functionals are re-constructed for 
non-local vdW, we are wondering how to set pp, in particular, rVV10, 
where no LDA contribution exists.  Shall one use GTH-PBE-q8 instead of 
GTH-PADE-q8 in this case (argon11.inp; see bottom)? We do observe a big 
difference in energy for different choice of pp. It seems that the pp 
won't be overridden after loading the new xc functionals. Any 
instruction will be highly appreciated!

Thanks a lot in advance for your help!

Best Regards,

Wei

&GLOBAL
   PROJECT argon
   RUN_TYPE CELL_OPT
   PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
   METHOD QS
   STRESS_TENSOR ANALYTICAL
   &DFT
     BASIS_SET_FILE_NAME ../BASIS_MOLOPT
     POTENTIAL_FILE_NAME ../POTENTIAL
     &MGRID
       CUTOFF 180
     &END MGRID
     &QS
       METHOD GPW
     &END QS
     &SCF
       SCF_GUESS ATOMIC
       MAX_SCF 2
       EPS_SCF 1.0e-4
     &END SCF
     &XC
*      &XC_FUNCTIONAL**
**        &LIBXC**
**          FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE**
**        &END LIBXC*
*      &END XC_FUNCTIONAL*
       &vdW_POTENTIAL
          DISPERSION_FUNCTIONAL NON_LOCAL
          &NON_LOCAL
            TYPE *RVV10*
            PARAMETERS 6.3 0.0093
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME ../rVV10_kernel_table.dat
            CUTOFF  80
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       ABC 5.31 5.31 5.31
       ALPHA_BETA_GAMMA 90 90 90
     &END CELL
     &COORD
       SCALED .TRUE.
       Ar 0.1 0.0 0.0
       Ar 0.5 0.5 0.0
       Ar 0.5 0.0 0.5
       Ar 0.0 0.5 0.5
     &END COORD
     &KIND Ar
       BASIS_SET DZVP-MOLOPT-SR-GTH-q8
*      POTENTIAL GTH-PADE-q8*
     &END
   &END SUBSYS
&END FORCE_EVAL
&MOTION
   &CELL_OPT
     EXTERNAL_PRESSURE 0.0
     TYPE DIRECT_CELL_OPT
     OPTIMIZER CG
     MAX_ITER 2
     MAX_DR 0.003
     RMS_DR 0.0015
     MAX_FORCE 0.00045
     RMS_FORCE 0.0003
     &CG
       &LINE_SEARCH
         TYPE 2PNT
         &2PNT
         &END 2PNT
       &END LINE_SEARCH
     &END CG
   &END CELL_OPT
&END MOTION

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