Dear Allam<div>Your NUMBERS pertains ro what ??</div><div>Prof.RKThapa</div><div>India</div><div>==========<br><br><div class="gmail_quote">2012/1/26 Ali Allam <span dir="ltr"><<a href="mailto:ali.allam@im2np.fr">ali.allam@im2np.fr</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all<br><br>I am Ali ALLAM, 2nd year PhD <br><br><br>I work on WIEN2K from about 1 month<br><br><br>In my thesis, i must calculate the DOS of my crystals (that they are <u>TETRAGONAL</u>) using the WIEN2K software<br>
<br><br>So, first, i do an SCF calculation, and after i met a problem in the DOS calculation <br><br><br>My question is how to identify the numbers in the <a href="http://case.int" target="_blank">case.int</a> file to calculate DOS<br>
<br><br>On internet, i see, 3 examples of this file :<br><br><br>First example : TiC<br>6<br>0 1 Total<br>1 4 Ti-d<br>1 5 Ti-Eg<br>1 6 Ti-T2g<br>2 2 C-s<br>2 3 C-p<br><br><br>Second example : TiC<br>
8<br>0 1 Total<br>1 1 Ti-Tot<br>1 4 Ti-d<br>1 5 Ti-Eg<br>1 6 Ti-T2g<br>2 1 C-Tot<br>2 2 C-s<br>2 3 C-p<br><br><br>Third example : TiO2<br>7<br>0 1 Total<br>1 2 Ti-s<br>1 3 Ti-p<br>1 4 Ti-px<br>
1 5 Ti-py<br>1 6 Ti-pz<br>2 1 O-Tot<br><br><br><br><br>So, in the third example, there is a disagreement, because, they use 4 = Px (in the 2nd column)<br>so the 4 = Ti-d in the first and the second example<br><br><br>
I read the userguide without ssolving my problem<br><br> <br>Can you please help me to solve this problem ? <br>and let me know, how to identify the numbers of the second column in the case.qtl file ?<br><br><br>Thanks a lot<span class="HOEnZb"><font color="#888888"><br>
<br><br><b>Ali ALLAM</b><br><b>2nd year PhD - Physics of materials</b><br><b>IM2NP - Aix - Marseille University</b><br><b>Avenue Escadrille Normandie Niemen</b><br><b>13013 Marseille</b><br><b>FRANCE</b><br>
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