[CP2K:5127] question
Petko Petkov
oh... at chem.uni-sofia.bg
Wed Apr 2 16:05:21 UTC 2014
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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