[DFTB-Plus-User] ASE with DFTB

[Abid Channa]

Hi Dear Thong leng,
Thanks for reply. Yes I think the problem is here about parameters but not ASE. I'm bit new just started now  playing with DFTB+ coupling with ASE. So, I might thought , there is some thing wrong in handling of codes :) 
Best,


_________________________________
                    ABID ALI                    


 

    On Tuesday, November 6, 2018, 11:24:46 AM GMT, thong leng Lim <limthongleng at gmail.com> wrote:  
 
 Sorry to interrupt.
If you are using Au parameter meant for cluster, then using it on crystal would give you wrong result. So it has nothing to do with ASE. May be I am wrong. 
On Tue, 6 Nov 2018, 01:10 Abid Channa via DFTB-Plus-User, <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:

Hi Dear Junmian Zhu ,
Thanks for your prompt response. Basically I am dealing with crystals and surface calculations using DFTB+ along with ASE. As far I know,  the parameters available at DFTB+ website for Au (Gold) are for Au-clusters. 
I am using same Au cluster parameters for my crystal calculations in order to optimize the properties like Lattice constant, bulk modulus , elastic constants etc before starting calculations with surfaces. I'm not getting good agreements between experimental values and these parameters.
In short, My query is that" Any body knows the Au crystal parameters, not cluster parameters because these are already available at website?. or any one else who is working on crystals and surfaces using DFTB + code ?.
Thanks for reading my detailed query.
Best,
_________________________________
                    ABID ALI                    

 

    On Friday, November 2, 2018, 12:10:29 PM GMT, Zhu, Junmian <zhujunmi at grinnell.edu> wrote:  
 
 
Dear Abid Ali, 
 
  
 
I have some experience with using ASE with DFTB+ code. Please feel free to ask me relevant questions and I will try to answer.
 
  
 
Thank you, 
 
  
 
Junmian Zhu
 
  
 
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Abid Channa via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Reply-To: Abid Channa <abid_channa04 at yahoo.com>, User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Date: Friday, November 2, 2018 at 5:54 AM
To: "dftb-plus-user at mailman.zfn.uni-bremen.de" <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: Abid Channa <abid_channa04 at yahoo.com>
Subject: [DFTB-Plus-User] ASE with DFTB
 
  
 
Hi Guys,
 
  
 
I just joined DFTB mailing list today. Is any one here who is working withASE (Atomic simulation Environment) using DFTB+ code.
 
  
 
I have query about surface calculations using DFTB parameters with ASE package.
 
  
 
Best,
 
  
 
  
 
_________________________________
                   ABID ALI                    
 
  
 
PhD (Marie Curie-ITN) Fellow
 
Theoretical Chemistry           
 
Dunhagi 3, VR-II1, 
 
Science Institute, 107 Reykjavik 
 
University of Iceland.
 
Mobile : +3547835935
 
  
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