<div dir="ltr"><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>></span><br>Date: Fri, Sep 22, 2017 at 3:45 PM<br>Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br><br><br><div class="HOEnZb"><div class="h5"><div dir="ltr"><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span><br>Date: Fri, Sep 22, 2017 at 3:42 PM<br>Subject: Re: [Wien] how to simulate the energy of Oxygen molecule<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br><br><br><div dir="ltr"><div><div>Dear Gavin,</div><div><br></div> 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></div>with regards, <br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_5435959232856456778h5">On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_5435959232856456778h5">
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<a class="m_5435959232856456778m_2250277831412158379m_6315348299448469061moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/pipermail/wien/2003-Octobe<wbr>r/000880.html</a><br>
<a class="m_5435959232856456778m_2250277831412158379m_6315348299448469061moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/pipermail/wien/2003-Octobe<wbr>r/000882.html</a><div><div class="m_5435959232856456778m_2250277831412158379h5"><br>
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<div class="m_5435959232856456778m_2250277831412158379m_6315348299448469061moz-cite-prefix">On 9/20/2017 4:44 AM, shamik
chakrabarti wrote:<br>
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<div>Dear wien2k users,<br>
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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>
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Thanks in advance.<br>
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with regards,<br clear="all">
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-- <br>
<div class="m_5435959232856456778m_2250277831412158379m_6315348299448469061gmail_signature" data-smartmail="gmail_signature">
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<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>
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<br></div></div>______________________________<wbr>_________________<br>
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<br></blockquote></div><span><br><br clear="all"><br>-- <br><div class="m_5435959232856456778m_2250277831412158379gmail_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></div></div></div></div>
</span></div>
</div><br><br clear="all"><br>-- <br><div class="m_5435959232856456778gmail_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></div></div></div></div>
</div>
</div></div></div><br><br clear="all"><br>-- <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></div></div></div></div>
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