<!DOCTYPE html>
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<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 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 class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html</a><br>
</p>
<p>[2] <a class="moz-txt-link-freetext" href="https://www.cryst.ehu.es/cryst/setstru.html">https://www.cryst.ehu.es/cryst/setstru.html</a></p>
<p><br>
</p>
<div class="moz-cite-prefix">On 4/28/2024 8:00 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rbq2A+CKQ=GzmT-++5e3OxYSV547Ot+rUQUWwpGjYevg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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"
data-smartmail="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>
</body>
</html>