[CP2K:8461] Re: Error in job running

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

Hi

I doubt that you can find DFTD2 parameters for Bi in the literature.
This would leave you with the following options:

1) Determine the Bi parameters yourself according to the DFTD2 model
2) Use the DFTD3 method 
3) Use a nl-vdW functional

You can find examples for options 2) and 3) in the tests/QS/regtest-*
directories.

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 12:00PM
Subject: [CP2K:8461] Re: Error in job running

Hi Vladimir Rybkin,Thank you for your quick response, I have not used any dispersion parameters and asks for an external parameter file for Bi element where can i get that file and where to mention in the input file. Here I am attaching my input file please suggest me how to takle this problem. 
Regards Rizwan



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[attachment "BiFeO3.inp" removed by Jürg Hutter/at/UZH]