[Wien] Fwd: how to simulate the energy of Oxygen molecule

[shamik chakrabarti]

Dear Gavin, Gerhard & Wien2k users,

I am sending the modified structure file for O2 molecule. Please have a
look at it & suggest me that whether it is right.

Thanks in advance.

with regards,


On Fri, Sep 22, 2017 at 5:01 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> I think 4.4 Angström between two oxygen atoms would be a rather large bond
> length for O2
> shouldn't you give the z parameter in multiples (fractions) of the lattice
> parameters ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamikphy at gmail.com]
> Gesendet: Freitag, 22. September 2017 12:16
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Fwd:  how to simulate the energy of Oxygen molecule
>
> ---------- Forwarded message ----------
> From: shamik chakrabarti <shamikphy at gmail.com<mailto:shamikphy at gmail.com>>
> Date: Fri, Sep 22, 2017 at 3:45 PM
> Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
>
>
>
> ---------- Forwarded message ----------
> From: shamik chakrabarti <shamikphy at gmail.com<mailto:shamikphy at gmail.com>>
> Date: Fri, Sep 22, 2017 at 3:42 PM
> Subject: Re: [Wien] how to simulate the energy of Oxygen molecule
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
>
>
> Dear Gavin,
>
>              Thank you for your response. By following the advice given in
> the link, I have prepared the O2 cell. I am sending the struct file & the
> image (generated in vesta) of the structure herewith this mail. I have
> replace z by 1.208/2 where 1.208 is the bond length of O2 (O-O distance)
> molecule. Please look at the structure & advice if the structure is correct
> or not.
>
> with regards,
>
> On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo <gsabo at crimson.ua.edu<mailto:g
> sabo at crimson.ua.edu>> wrote:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html
>
>
> On 9/20/2017 4:44 AM, shamik chakrabarti wrote:
> Dear wien2k users,
>
>                         How to simulate the ground state energy of Oxygen
> molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell & put an
> oxygen atom at the centre, but then in which position another oxygen atom
> can sit?
>
> Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
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>
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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