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Dear QE users<br><br>Until now I have not found a clear cut explanation about occupations ! the reference that is suggested by Nicola is short.<br><br><br>Many Thanks<br>Masoud Nahali<br>SUT<br><br><br><br><br>>Dear Masoud,<br> <br> <br>>http://media.quantum-espresso.org/santa_barbara_2009_07/index.php#20090719<br> <br>>but in short, yes, it is necessary for metals. For graphite it is <br>>probably less important,<br>>you could try with and without, and see what happens.<br> <br> nicola<br> <br> <br> <br>>Masoud Nahali wrote:<br>> Dear QE users<br>><br>> Is "Occupations" variable necessary for Metals? It seems that the <br>> "tetrahedra" along with occupations variable is not suitable for <br>> optimization calculations !<br>> my studing sample is Graphite and I do not know that the specifying of <br>> the metallicity is needed or not? a simple physical definition of <br>> "occupations" should be useful for me. I could not find a clear one in <br>> the forum. Is this variable related to the how should one select the <br>> K-POINTS !?<br>><br>><br>> Masoud Nahali<br>> SUT<br>><br><br> <br /><hr />Hotmail: Free, trusted and rich email service. <a href='https://signup.live.com/signup.aspx?id=60969' target='_new'>Get it now.</a></body>
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