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My opinion is that your first struct file with a = b = 30 bohr =
15.87531 ang and c = 40 bohr = 21.16708 ang was better expect for
the bond length as Gerhard mentioned.<br>
<br>
I would probably put the O atoms around the center in-between z = 0
and z = 1. In other words, the first atom at:<br>
<br>
z = 0.5 + delta_z<br>
<br>
where delta_z = [(bond length)/2]/c = [1.208 ang/2]/21.16708 ang =
0.02853488<br>
<br>
Therefore, (0,0,z) = (0,0,0.52853488)<br>
<br>
Then, the second O atom I would put at (0.5 - delta_z) = 0.47146512.<br>
<br>
Such that, (0,0, 1-z) = (0,0,0.47146512)<br>
<br>
Checking the bond length with distance formula [
<a class="moz-txt-link-freetext" href="http://mathworld.wolfram.com/Distance.html">http://mathworld.wolfram.com/Distance.html</a> ]:<br>
<br>
d = sqrt [(0-0)^2+(0-0)^2+(0.52853488-0.47146512)^2] = 0.05706976<br>
d = 0.05706976*21.16708 ang = 1.208 ang<br>
<br>
<div class="moz-cite-prefix">On 9/22/2017 8:31 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMqRRNZ9qFfy4XUfbSuY1Bs2PcAcSQjDn0Y07uKU6PTVndaFSw@mail.gmail.com">
<div dir="ltr">
<div>Dear Gavin, Gerhard & Wien2k users,</div>
<div><br>
</div>
I am sending the modified structure file for O2 molecule. Please
have a look at it & suggest me that whether it is right.
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>with regards,</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, Sep 22, 2017 at 5:01 PM,
Fecher, Gerhard <span dir="ltr"><<a
href="mailto:fecher@uni-mainz.de" target="_blank"
moz-do-not-send="true">fecher@uni-mainz.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">I think
4.4 Angström between two oxygen atoms would be a rather
large bond length for O2<br>
shouldn't you give the z parameter in multiples (fractions)
of the lattice parameters ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>]
im Auftrag von shamik chakrabarti [<a
href="mailto:shamikphy@gmail.com" moz-do-not-send="true">shamikphy@gmail.com</a>]<br>
Gesendet: Freitag, 22. September 2017 12:16<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] Fwd: how to simulate the energy of Oxygen
molecule<br>
<span class=""><br>
---------- Forwarded message ----------<br>
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Date: Fri, Sep 22, 2017 at 3:45 PM<br>
Subject: Fwd: [Wien] how to simulate the energy of Oxygen
molecule<br>
</span><span class="">To: A Mailing list for WIEN2k users
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<br>
<br>
<br>
---------- Forwarded message ----------<br>
</span><span class="">From: shamik chakrabarti <<a
href="mailto:shamikphy@gmail.com" moz-do-not-send="true">shamikphy@gmail.com</a><mailto:<a
href="mailto:shamikphy@gmail.com" moz-do-not-send="true">sh<wbr>amikphy@gmail.com</a>>><br>
Date: Fri, Sep 22, 2017 at 3:42 PM<br>
Subject: Re: [Wien] how to simulate the energy of Oxygen
molecule<br>
</span><span class="">To: A Mailing list for WIEN2k users
<<a href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien@zeus.theochem.tuwien.ac.<wbr>at</a><mailto:<a
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<br>
<br>
Dear Gavin,<br>
<br>
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.<br>
<br>
with regards,<br>
<br>
</span><span class="">On Fri, Sep 22, 2017 at 1:18 PM, Gavin
Abo <<a href="mailto:gsabo@crimson.ua.edu"
moz-do-not-send="true">gsabo@crimson.ua.edu</a><mailto:<a
href="mailto:gsabo@crimson.ua.edu"
moz-do-not-send="true">g<wbr>sabo@crimson.ua.edu</a>>>
wrote:<br>
<a
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://zeus.theochem.tuwien.<wbr>ac.at/pipermail/wien/2003-<wbr>October/000880.html</a><br>
<a
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://zeus.theochem.tuwien.<wbr>ac.at/pipermail/wien/2003-<wbr>October/000882.html</a><br>
<br>
<br>
On 9/20/2017 4:44 AM, shamik chakrabarti wrote:<br>
Dear wien2k users,<br>
<br>
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?<br>
<br>
Thanks in advance.<br>
<br>
with regards,<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Post Doctoral Research Associate<br>
Dept. of Condensed Matter Physics and Material Science<br>
S N Bose National Centre for Basic Sciences<br>
Kolkata-700098<br>
INDIA<br>
<br>
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<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Post Doctoral Research Associate<br>
Dept. of Condensed Matter Physics and Material Science<br>
S N Bose National Centre for Basic Sciences<br>
Kolkata-700098<br>
INDIA<br>
<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Post Doctoral Research Associate<br>
Dept. of Condensed Matter Physics and Material Science<br>
S N Bose National Centre for Basic Sciences<br>
Kolkata-700098<br>
INDIA<br>
<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Post Doctoral Research Associate<br>
Dept. of Condensed Matter Physics and Material Science<br>
S N Bose National Centre for Basic Sciences<br>
Kolkata-700098<br>
INDIA<br>
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-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div style="font-size:12.8px">Dr. Shamik Chakrabarti<br>
Post Doctoral Research Associate</div>
<div style="font-size:12.8px">Dept. of Condensed
Matter Physics and Material Science</div>
<div style="font-size:12.8px">S N Bose National Centre
for Basic Sciences<br>
Kolkata-700098<br>
INDIA</div>
</div>
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