<div dir="ltr"><div>Dear Prof. Delamora,</div><div><br></div><div> After changing all the coordinates I am achieving rather a complicated struct file as attached.</div><div><br></div><div>with regards,<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 28 Apr 2024 at 20:18, delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg-7332576139127159091">
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hx is hexagonal x</div>
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<div id="m_-7332576139127159091divRplyFwdMsg" dir="ltr"><span style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)"><b>De:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<b>Enviado:</b> domingo, 28 de abril de 2024 08:40 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Asunto:</b> Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2</span>
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<div style="direction:ltr">It is asking for specifying hx,hy,hz....what are these?</div>
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<div style="direction:ltr">On Sun, 28 Apr 2024 at 20:06, delamora <<a href="mailto:delamora@unam.mx" id="m_-7332576139127159091OWA6da18385-f6e9-7628-f1c1-296d82c6a9d9" target="_blank">delamora@unam.mx</a>> wrote:</div>
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Use the command;</div>
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hex2rhomb</div>
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hexagonal to rhombohedral</div>
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<div id="m_-7332576139127159091x_m_1467424865670214106divRplyFwdMsg" dir="ltr"><span style="font-family:Calibri,sans-serif;font-size:11pt;color:rgb(0,0,0)"><b>De:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" id="m_-7332576139127159091OWA3a5ae0cf-3e45-75b9-7db2-6742c487ae39" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
en nombre de shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" id="m_-7332576139127159091OWA8bd5cd27-d31b-7d69-3a65-52a13f1ac5b8" target="_blank">shamik15041981@gmail.com</a>><br>
<b>Enviado:</b> domingo, 28 de abril de 2024 08:00 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" id="m_-7332576139127159091OWA4bf4bd21-eea2-4ac1-cce4-e0c84fa2d44a" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Asunto:</b> [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2</span>
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<div style="direction:ltr">Dear Wien2k users,</div>
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<div style="direction:ltr"> I want to simulate properties of LiNiO2. However, adopting the structure (file attached) by bringing it into rhombohedral axis in Vesta, when I copy the cif file into the working directory & converting it into a struct
file, after save structure, it complains about </div>
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<div style="direction:ltr">" positions must be specified in rhombohedral coordinates!"</div>
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<div style="direction:ltr">Please guide.</div>
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<div style="direction:ltr">with regards,</div>
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<div style="direction:ltr;font-size:9.75pt">Dr. Shamik Chakrabarti</div>
<div style="direction:ltr;font-size:9.75pt">Research Fellow </div>
<div style="direction:ltr;font-size:9.75pt">Department of Physics</div>
<div style="direction:ltr;font-size:9.75pt">Indian Institute of Technology Patna</div>
<div style="direction:ltr;font-size:9.75pt">Bihta-801103</div>
<div style="direction:ltr;font-size:9.75pt">Patna</div>
<div style="direction:ltr;font-size:9.75pt">Bihar, India</div>
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</blockquote>
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<br>
--<br>
<div style="direction:ltr;font-size:9.75pt">Dr. Shamik Chakrabarti</div>
<div style="direction:ltr;font-size:9.75pt">Research Fellow </div>
<div style="direction:ltr;font-size:9.75pt">Department of Physics</div>
<div style="direction:ltr;font-size:9.75pt">Indian Institute of Technology Patna</div>
<div style="direction:ltr;font-size:9.75pt">Bihta-801103</div>
<div style="direction:ltr;font-size:9.75pt">Patna</div>
<div style="direction:ltr;font-size:9.75pt">Bihar, India</div>
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</div></blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>