[CP2K:5078] pseudopotential settings with non-local vdW functionals

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

Hi

Total energies cannot be used to compare calculations using different
pseudopotentials. Only energy differences or orbital energies are
important.

For your case I would suggest to use the PBE pseudopotentials.

regards

Juerg Hutter
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: Wei 
Sent by: cp... at googlegroups.com
Date: 03/16/2014 09:45PM
Subject: [CP2K:5078] pseudopotential settings with non-local vdW functionals

                    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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