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

[Fecher, Gerhard]

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:gsabo 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