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<BR><BR>Dear all<BR><BR>
<DIV>I am Ali ALLAM, 2nd year PhD </DIV>
<DIV><BR></DIV>
<DIV>I work on WIEN2K from about 1 month</DIV>
<DIV><BR></DIV>
<DIV>In my thesis, i must calculate the DOS of my crystals (that they are <U>TETRAGONAL</U>) using the WIEN2K software</DIV>
<DIV><BR></DIV>
<DIV>So, first, i do an SCF calculation, and after i met a problem in the DOS calculation </DIV>
<DIV><BR></DIV>
<DIV>My question is how to identify the numbers in the case.int file to calculate DOS</DIV>
<DIV><BR></DIV>
<DIV>On internet, i see, 3 examples of this file :</DIV>
<DIV><BR></DIV>
<DIV>First example : TiC</DIV>
<DIV>6</DIV>
<DIV>0 1 Total</DIV>
<DIV>1 4 Ti-d</DIV>
<DIV>1 5 Ti-Eg</DIV>
<DIV>1 6 Ti-T2g</DIV>
<DIV>2 2 C-s</DIV>
<DIV>2 3 C-p</DIV>
<DIV><BR></DIV>
<DIV>Second example : TiC</DIV>
<DIV>8</DIV>
<DIV>0 1 Total</DIV>
<DIV>1 1 Ti-Tot</DIV>
<DIV>1 4 Ti-d</DIV>
<DIV>1 5 Ti-Eg</DIV>
<DIV>1 6 Ti-T2g</DIV>
<DIV>2 1 C-Tot</DIV>
<DIV>2 2 C-s</DIV>
<DIV>2 3 C-p</DIV>
<DIV><BR></DIV>
<DIV>Third example : TiO2</DIV>
<DIV>7</DIV>
<DIV>0 1 Total</DIV>
<DIV>1 2 Ti-s</DIV>
<DIV>1 3 Ti-p</DIV>
<DIV>1 4 Ti-px</DIV>
<DIV>1 5 Ti-py</DIV>
<DIV>1 6 Ti-pz</DIV>
<DIV>2 1 O-Tot</DIV>
<DIV><BR></DIV>
<DIV><BR></DIV>
<DIV>So, in the third example, there is a disagreement, because, they use 4 = Px (in the 2nd column)</DIV>
<DIV>so the 4 = Ti-d in the first and the second example</DIV>
<DIV><BR></DIV>
<DIV>I read the userguide without ssolving my problem</DIV>
<DIV><BR> </DIV>
<DIV>Can you please help me to solve this problem ? </DIV>
<DIV>and let me know, how to identify the numbers of the second column in the case.qtl file ?</DIV>
<DIV><BR></DIV>
<DIV>Thanks a lot</DIV>
<DIV><BR></DIV>
<DIV><B>Ali ALLAM</B></DIV>
<DIV><B>2nd year PhD - Physics of materials</B></DIV>
<DIV><B>IM2NP - Aix - Marseille University</B></DIV>
<DIV><B>Avenue Escadrille Normandie Niemen</B></DIV>
<DIV><B>13013 Marseille</B></DIV>
<DIV><B>FRANCE</B></DIV> </div></body>
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