[CP2K:8461] Re: Error in job running

Rizwan Nabi rizwan... at gmail.com
Tue Dec 6 14:02:54 CET 2016


Hi Juerg, 
Thank you for your kind help and valuable inputs. I have mentioned in the 
input &VDW section and used the setting as shown in the 
tests/QS/regtest-dft-vdw-corr/dftd3_t9.inp. But I have one query, Is the 
value of  R_CUTOFF 8. and EPS_CN 0.01 same for all the elements or does it 
vary with the elements in the periodic table? I have no idea of using these 
values any suggestions are highly appreciated in advance. I have given 
below the setting that I used in my input. Do I need to change the values 
or keep constant of (highlighted part below), If it needs to be changed, 
what is the possible way to mention that in the input and what would be the 
possible range of variables? 

      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            CALCULATE_C9_TERM .TRUE.
            REFERENCE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME ../dftd3.dat
            VERBOSE_OUTPUT
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF 8.
            EPS_CN 0.01
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL


Regards 
Rizwan

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