[DFTB-Plus-User] SK_files Missing

[NACIR M. TIT]

Dear Friends/Users of DFTB+,

I am in need of some SK_files to describe the following interactions:

(1) Au, Pt and Ag interactions with C, O, H, and possibly S?
(2) Au, Pt and Ag interactions with ZnO?
(3) Fe interaction with S?

I would appreciate your kind cooperation and possible future collaboration.

Thanks!

Nacir

**********************************
Dr. Nacir Tit
Professor of Computational Physics
Physics Department
UAE University
Al-Ain
United Arab Emirates
Tel: +971 3 7136 326
Fax: +971 3 7671 291
Email: ntit at uaeu.ac.ae<mailto:ntit at uaeu.ac.ae>
**********************************
________________________________
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de [dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] on behalf of NACIR M. TIT [ntit at uaeu.ac.ae]
Sent: Friday, August 07, 2015 3:12 PM
To: User list for DFTB+ related questions
Subject: [DFTB-Plus-User] SK_files Missing

Dear Friends,

I am going to start new projects. I need the SK_files of interactions between:
Fe <--> C
Fe <--> O
and
Si <--> C
Si <--> O

I would appreciate it if anyone who could pass them to me. That person can be my collaborator or Co-author.

With many Thanks!

Sincerely yours,

Nacir

**********************************
Dr. Nacir Tit
Professor of Computational Physics
Physics Department
UAE University
Al-Ain
United Arab Emirates
Tel: +971 3 7136 326
Fax: +971 3 7671 291
Email: ntit at uaeu.ac.ae<mailto:ntit at uaeu.ac.ae>
**********************************
________________________________
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de [dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] on behalf of Faruq, Muhammad [MAF2MPO at bolton.ac.uk]
Sent: Thursday, August 06, 2015 7:06 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: [DFTB-Plus-User] Problem to MD run with Supercell of CuSi system with 1372 atoms

Dear All

I have read a post regarding this problem. The guy suggests that he has to change the Supercell to Cluster. But in my case I have to keep the supercel . Please help me to sort this out. Here is the details of the simulation input.

The problem is  ----------

********************************************************************************
** Geometry step: 0
********************************************************************************

WARNING!
-> Atoms     1 and     5 too close to each other! (dist= 0.000000E+00)

WARNING!
-> Atoms     2 and     6 too close to each other! (dist= 0.000000E+00)


Input HSD format:

Geometry = GenFormat {
  <<< CuSiS_MD.gen
}
Driver = VelocityVerlet {
  MovedAtoms =  "1:-1"
  Steps = 10000
  TimeStep = 2.0e-15                #Time interval between two MD steps
  KeepStationary = No               #Remove translational motion from the system
  MDRestartFrequency=10
  Velocities = {}
  ConvergentForcesOnly = No
  Barostat = {
    Pressure = 0
   Timescale =10
  }
  Thermostat = NoseHoover{
    Temperature[Kelvin] = 2500
    CouplingStrength =100
  }
  OutputPrefix = "MDCuSi.out"
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  EwaldParameter = 0.1
  MaxSCCIterations = 100
  Mixer = Broyden {
    MixingParameter = 0.2
}
  MaxAngularMomentum = {
    Cu = "d"
    Si = "p"
  }
  Charge =0.0
  Filling = Fermi {
    Temperature [Kelvin] = 300
  }
  SlaterKosterFiles = Type2FileNames {
    Prefix = "/home/maf2mpo/dftb_tutorial/sk/matsci-0-3/"
    Separator = "-"
    Suffix = ".skf"
  }
   KPointsAndWeights = SupercellFolding {
     2 0 0
     0 2 0
     0 0 3
     0.5 0.5 0.0
  }
  ReadInitialCharges = No
}



Thanks
Muhammad Faruq



Disclaimer:"The content of this email together with any attachments, statements and opinions expressed herein contains information that is confidential in nature and intended for the named addressee(s) only. If you are not the addressee of this email or you have received this message in error please notify the sender and delete the message and any associated files from your system, you have no right to copy, print, distribute or use this email or any of its attachments, or permit or disclose its contents to any other party in any way, except with the prior approval of the sender. In case of breach of what has been explained above, you will be held legally accountable."


تنبيه: "تنبيه: إن محتوى هذا البريد الإلكتروني بمرفقاته وبياناته وآرائه الواردة في هذه الوثيقة يحتوي على معلومات تعتبر ذات طبيعة سرية، وتستهدف المرسل اسمه فقط، فإذا لم تكن المرسل إليه في هذه الرسالة أو كنت قد تلقيت الرسالة بالخطأ؛ يُرجى إبلاغ المُرسل وحذف الرسالة وأية ملفات مرتبطة من النظام الخاص بك، إذ ليس لديك الحق في نسخ أو طباعة أو توزيع أو استخدام محتويات هذا البريد الإلكتروني، أو السماح أو الكشف عن ذلك لأي طرف آخر تحت أي ظرف إلا بموافقة مسبقة من لمرسل، علماً بأن إخلالك بما سبق سيعرضك للمساءلة القانونية" .



www.uaeu.ac.ae<http://www.uaeu.ac.ae>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151114/57ec1185/attachment-0001.html>