Hi again,<br><br>As I wrote previously I have a Co impurity atom in ZnO and <br>trying to find the right Hubbard-U for Co by fitting to experimental Co-d <br>projected band from J. Appl. Phys. 103 07D130 (2008). A typical input file is in my <br>
previous e-mail.<br><br>I played with U_projection_type parameter and:<br><br>1) 'ortho-atomic' and 'norm-atomic' agree and give the same optimal U for Co<br>that is around 4eV. Very reasonable value and no referee would ever object.<br>
<br>2) 'atomic' (the default) gives as optimal U 0.5eV which is much smaller. <br><br>In other words the Co-d projected band you get with U_projection_type='ortho-atomic'<br>and U_Co = 4 eV is the very close to the band you get with U_projection_type='atomic'<br>
and U_Co = 0.5 eV. <br><br>Why is that difference? The problem with changing the U_projection_type is that only <br>atomic supports forces.<br><br>Thanks in advance and also to Nicola for his previous reply.<br>Nektarios<br>
<br><br clear="all"><br>-- <br>--------------------------------------------------------------------<br>Dr. Nektarios N. Lathiotakis<br>--------------------------------------------------------------------<br>Theoretical and Physical Chemistry Institute<br>
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