<div dir="ltr"><div>Dear Prof. Gavin,</div><div><br></div><div> Apart from that warning, rests are progressing well. Also, the structure looks similar to earlier DFT calculation. I will go with this.</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 21:26, Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</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"><u></u>
<div>
<p><font face="Times New Roman">Sorry, missed a word, that should
read "<font color="#ff0000">not</font> an error message"</font><br>
</p>
<div>On 4/28/2024 9:47 AM, Gavin Abo wrote:<br>
</div>
<blockquote type="cite">
<p>As far as I know, w2web is not able to automatically detect yet
if you have entered the atomic positions correctly for space
group 166. So, the "positions must be specified in rhombohedral
coordinates!" is <font color="#ff0000">NOT</font> an error
message but a reminder text that will always be there whether
you enter position correctly or incorrectly. Thus, you have to
carefully check for yourself that you have entered the position
correctly.</p>
<p>As you might recall from the post at [1], WIEN2k is a bit
unusual in that for the struct file it needs hexagonal lattice
constants but rhombohedral for the atomic positions for an R
lattice space group such as 166 R-3m.<br>
</p>
For LiNIO2, you should double check, but I believe the both
lattice constants and atomic positions in the hexagonal setting
are:<br>
<p>Initial Setting: R-3m:h (No. 166)<br>
<br>
166<br>
5.404616 5.404616 26.569550 90 90 120 <= This is the
hexagonal lattice parameters needed for the struct file of
WIEN2k<br>
3<br>
Li 1 3a 0.000000 0.000000 0.000000 <= These
are the hexagonal atomic positions, which would be incorrect to
use for WIEN2k<br>
Ni 1 3b 0.000000 0.000000 0.500000<br>
O 1 6c 0.000000 0.000000 0.240984<br>
<br>
</p>
<p>Using SETSTRU [2], its equivalent in the rhombohedral setting
should be:<br>
</p>
<p><br>
Final Setting: R-3m:r (No. 166)<br>
<br>
166 #R-3m:r<br>
9.3901 9.3901 9.3901 33.45 33.45 33.45 <= These are the
rhombohedral lattice parameters, which would be incorrect to use
for WIEN2k<br>
3<br>
Li 1 - 0.000000 0.000000 0.000000 <= These are
the rhomboderal atomic positions needed for the struct file of
WIEN2k<br>
Ni 1 - 0.500000 0.500000 0.500000<br>
O 1 - 0.240984 0.240984 0.240984<br>
</p>
<p><br>
</p>
<p>In your LiNiO2_opt.struct, I see:</p>
<p>a = 5.404616 bohr in hexagonal setting<br>
</p>
<p>b = 5.404616 bohr in hexagonal setting<br>
</p>
<p>c = 26.569550 bohr in hexagonal setting<br>
</p>
<p>alpha = 90.000000 deg in hexagonal setting<br>
</p>
<p>beta = 90.000000 deg in hexagonal setting<br>
</p>
<p>beta = 120.000000 deg in hexagonal setting</p>
<p>Li x=0.00000000 y=0.00000000 z=0.00000000 in rhombohedral
setting</p>
<p>Ni z=0.50000000 y=0.50000000 z=0.50000000 in rhombohedral
setting</p>
<p>O x=0.24098400 y=0.24098400 z=0.24098400 in rhombohedral
setting</p>
<p>[1]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html</a><br>
</p>
<p>[2] <a href="https://www.cryst.ehu.es/cryst/setstru.html" target="_blank">https://www.cryst.ehu.es/cryst/setstru.html</a></p>
<p><br>
</p>
<div>On 4/28/2024 8:00 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Wien2k users,</div>
<div><br>
</div>
<div> 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>
<div><br>
</div>
<div>" positions must be specified in rhombohedral
coordinates!"</div>
<div><br>
</div>
<div>Please guide.</div>
<div><br>
</div>
<div>with regards,<br>
</div>
<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>
</div>
</blockquote>
</blockquote>
</div>
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</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>