[CP2K:5127] question

[Petko Petkov]

Hi , just find the path to the dftd3.dat file and specify it in VDW sectrion 
in your input file. Something  like :
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE  DFTD3
           PARAMETER_FILE_NAME /cp2k/trunk/cp2k/tests/QS/dftd3.dat
           REFERENCE_FUNCTIONAL PBE
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL

I have this file in one of the test folders 
/cp2k/trunk/cp2k/tests/QS/dftd3.dat
You can copy this file to your working dir, than you do not need to give any 
path to this file. That's it !

good luck!

=============================

Assist. Prof. Dr. Petko St. Petkov  

Faculty of Chemistry and Pharmacy 

University of Sofia  

1126 Sofia, Bulgaria  

tel: +359 2 8161 433

website: http://computationalcatalysis.eu 
[http://computationalcatalysis.eu/Joomla_1.6.1/index.php/assis-prof-dr-petko-st-petkov]

===============================


-----Original Message-----

From: ADIL <adil.e... at gmail.com>

To: cp... at googlegroups.com

Date: Wed, 2 Apr 2014 08:53:27 -0700 (PDT)

Subject: [CP2K:5127] question




Hi, I have a topic of ab initio simulation of ZnO zinc blend structure and 
I'm in a first cell optimizer, after compilation from errors I have a 
message of the form: ERROR in open_file (MODULE cp_files) ** * 
  ******************************************** 

  OLD *** The specified file <./DFTD3.DAT> can not be opened. It Does not 
*** 
  *** Exist. ""
                and I did not manage to know the problem




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