<html dir="ltr" style="background-image: none; background-position: 0% 0%; background-repeat: repeat;">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" id="owaParaStyle"></style><style type="text/css"></style>
</head>
<body fpstyle="1" ocsi="0">
<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear WIEN2K users:
<div><br>
</div>
<div>I have a questions about the DOS schema in WIEN2K. In my calculation, I have a Nickel atom in my supercell, which is a transition metal. From what I see in case.scf file for the Nickel atom part:</div>
<div><br>
</div>
<div>
<div>:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 6.9038 (RMT= 1.9900 )</div>
<div>:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F, D-EG,D-T2G</div>
<div>:QTL004: 0.1864 3.0918 3.6103 0.0120 0.0000 0.0000 0.0000 1.7839 1.8262 0.0000 0.0000 0.0000</div>
<div> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low</div>
<div>:EPL004: 0.0000 10.0000 2.9861 -3.9735 0.0000 10.0000 0.0000 10.0000</div>
<div> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi</div>
<div>:EPH004: 0.1864 0.2988 0.1057 0.1985 3.6102 0.5179 0.0120 0.2378</div>
</div>
<div>(This is spin-up part)</div>
<div><br>
</div>
<div> I believe that there should be semi core states in the window of -3.9735 Ry. But after I calculated the DOS, I found that there aren't any states from my core-state cut-off energy to -0.8 Ry. So I wonder will the semi core state will be counted in the
regular DOS calculation. Or this is just my misunderstanding on the output file. If no, how can I get the dos of the semi core electrons?</div>
<div><br>
</div>
<div>Thanks for any suggestions and comments in advance. If any further information about my calculation you think is needed for locating the error, please lemme know.</div>
<div><br>
</div>
<div>Wenhao</div>
</div>
</body>
</html>