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[pratik dhuvad <pratik_8mar@yahoo.com>]

I am trying to reproduce the absorption spectra  of small  size  [CdSe]n clusters using TDDFT as described in PRB 65, 033311. I optimized CdSe in a big box with pwscf and I got desired bond length(as given in PRB 74, 205435)  but when I am givinig it in abinit for SCF it shows large force on each atom. Which shows instability in structure,  I wish to optimize it in ABINIT. I tried all possible ionmov in ABINIT but some how I am not able to get convergance in force in each atom.

  one thing I want to ask is that is there any way by which we can set optimum value of
 ionic movement during  BFGS steps? 

Thanks for looking in to the matter..

----- Original Message ----
From: J. J. Ramsey <jjr19@uakron.edu>
To: forum@abinit.org
Sent: Friday, 1 August, 2008 9:05:21 AM
Subject: [abinit-forum] Problem, structure optimization of cdse

 
> From: "pratik_8mar@yahoo.com"
> To: forum@abinit.org
> Sent: Saturday, July 26, 2008 8:19:03 AM
> Subject: [abinit-forum] Problem, structure optimization of cdse
>
> Dear ABINIT users
>
> I am trying to optimize the disance between Cd and Se atmos in a big box. but
> some how I am not able to reach to the minimum energy structure. 

Why are you putting Cd and Se in a big box rather than arranging them in a 
wurzite structure?

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