<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=gb2312">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
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><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;"> </span><br>
</div>
<div><br>
</div>
</div>
</body>
</html>