[CP2K:8464] Re: Error in job running

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

Hi

see the manual for default values for these parameters.
However, in the end it is your responsibility to check
what values are needed for your specific simulation. 

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: cp2k <cp... at googlegroups.com>
From: Rizwan Nabi 
Sent by: cp... at googlegroups.com
Date: 12/06/2016 02:03PM
Subject: Re: [CP2K:8464] Re: Error in job running

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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