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<p><font face="Times New Roman">There was a previous post about the
orbital labels in case.win. You should able to view the post at
the following link:</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman"><a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12320.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12320.html</a><br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">In the NEWS file [1]</font><font
face="Times New Roman">, I see that the latest Wien2Wannier
included with WIEN2k 17.1 contains several fixes to write_win.</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">However, I'm not seeing an entry
about the orbital labels in case.win. Maybe the writing of the
orbital labels has been corrected and just not documented in the
NEW file. So, the new version would need to be tried to see.<br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<p><font face="Times New Roman">[1]
<a class="moz-txt-link-freetext" href="https://github.com/wien2wannier/wien2wannier/blob/v2.0.0/NEWS">https://github.com/wien2wannier/wien2wannier/blob/v2.0.0/NEWS</a><br>
</font></p>
<br>
<div class="moz-cite-prefix">On 7/22/2017 1:39 AM, Peng Bingrui
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:HK2PR0301MB10262D8E33107424CE203806A8A50@HK2PR0301MB1026.apcprd03.prod.outlook.com">
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Dear wien2k commuity
<div><br>
</div>
<div>I'm using wien2k of 14 version and now I'm working with
the wien2kwannier interface. I find that there is
inconsistency between the content in these two files:
case.inwf and case.win. </div>
<div><br>
</div>
<div>For the projections, I choose:<span style="font-size:
12pt;"> </span></div>
<div>Gd: d</div>
<div>Pt: s,d</div>
<div>Bi: p</div>
<div><span style="font-size: 12pt;"></span></div>
<div><br>
</div>
<div>My case.inwf seems to be OK, and it is like this:</div>
<div>-------------------------------------------------------------------------------</div>
<div>
<div>BOTH # AMN, MMN, or BOTH</div>
<div> 41 93 # min band, max band</div>
<div> 3 28 # LJMAX in exp(ibr) expansion, #WF</div>
<div>2 # Gd:d -> 1:dxy</div>
<div> 1 2 -2 0.00000000 0.70710678 </div>
<div> 1 2 2 0.00000000 -0.70710678</div>
<div>2 # Gd:d -> 1:dxz</div>
<div> 1 2 -1 0.70710678 0.00000000</div>
<div> 1 2 1 -0.70710678 0.00000000</div>
<div>2 # Gd:d -> 1:dyz</div>
<div> 1 2 -1 0.00000000 0.70710678</div>
<div> 1 2 1 0.00000000 0.70710678</div>
<div>2 # Gd:d -> 1:dx^2-y^2</div>
<div> 1 2 -2 0.70710678 0.00000000</div>
<div> 1 2 2 0.70710678 0.00000000</div>
<div>1 # Gd:d -> 1:dz^2</div>
<div> 1 2 0 1.00000000 0.00000000</div>
<div>1 # Pt:s,d -> 2:s</div>
<div> 2 0 0 1.00000000 0.00000000 </div>
<div>2 # Pt:s,d -> 2:dxy</div>
<div> 2 2 -2 0.00000000 0.70710678</div>
<div> 2 2 2 0.00000000 -0.70710678</div>
<div>2 # Pt:s,d -> 2:dxz</div>
<div> 2 2 -1 0.70710678 0.00000000</div>
<div> 2 2 1 -0.70710678 0.00000000</div>
<div>2 # Pt:s,d -> 2:dyz</div>
<div> 2 2 -1 0.00000000 0.70710678</div>
<div> 2 2 1 0.00000000 0.70710678</div>
<div>2 # Pt:s,d -> 2:dx^2-y^2</div>
<div> 2 2 -2 0.70710678 0.00000000</div>
<div> 2 2 2 0.70710678 0.00000000</div>
<div>1 # Pt:s,d -> 2:dz^2</div>
<div> 2 2 0 1.00000000 0.00000000</div>
<div>2 # Bi:p -> 3:px</div>
<div> 3 1 -1 0.70710678 0.00000000 </div>
<div> 3 1 1 -0.70710678 0.00000000</div>
<div>2 # Bi:p -> 3:py</div>
<div> 3 1 -1 0.00000000 0.70710678</div>
<div> 3 1 1 0.00000000 0.70710678</div>
<div>1 # Bi:p -> 3:pz</div>
<div> 3 1 0 1.00000000 0.00000000</div>
</div>
<div>............ ( only show half of it )</div>
<div><br>
</div>
<div>---------------------------------------------------------------------------------</div>
<div><br>
</div>
<div>However, the content about projections in my case.win is
like this: </div>
<div>---------------------------------------------------------------------------------
<div>begin projections</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 3:s</div>
<div> 3:s</div>
<div> 3:s</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 1:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 2:s</div>
<div> 3:s</div>
<div> 3:s</div>
<div> 3:s</div>
<div>end projections</div>
---------------------------------------------------------------------------------</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">It seems to be all s
orbitals for projections, which is not what I want. </span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, 'Apple Color Emoji', 'Segoe UI Emoji',
NotoColorEmoji, 'Segoe UI Symbol', 'Android Emoji',
EmojiSymbols; font-size: 16px;">
<span style="font-size: 12pt;">Does this problem matter ?
As far as I'm concerned, if w2w reads information about
projections from case.inwf, but not from case.win, to
calculate the matrix Amn, then it doesn't matter, right
?</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
</span></div>
<div><span style="font-size: 12pt;">Thank you very much for your
attention.</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">Sincerely Yours,</span></div>
<div><span style="font-size: 12pt;">Bingrui Peng</span></div>
<div><span style="font-size: 12pt;">from the Department of
Physics, Nanjing University, China</span></div>
</div>
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