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hx is hexagonal x</div>
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<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de shamik chakrabarti <shamik15041981@gmail.com><br>
<b>Enviado:</b> domingo, 28 de abril de 2024 08:40 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><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="OWA6da18385-f6e9-7628-f1c1-296d82c6a9d9" class="OWAAutoLink" data-loopstyle="linkonly">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="x_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="OWA3a5ae0cf-3e45-75b9-7db2-6742c487ae39" class="OWAAutoLink" data-loopstyle="linkonly">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
en nombre de shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" id="OWA8bd5cd27-d31b-7d69-3a65-52a13f1ac5b8" class="OWAAutoLink" data-loopstyle="linkonly">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="OWA4bf4bd21-eea2-4ac1-cce4-e0c84fa2d44a" class="OWAAutoLink" data-loopstyle="linkonly">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>
_______________________________________________<br>
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--<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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