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<DIV>dear Sarkar:</DIV>
<DIV>In the paper Phy.Rev.B 67,144104 (2003), according to the electrons occupy
the impurity state the author give a sentence as below:</DIV>
<DIV>"From the present calculations the outmost impurity state has an occupation
of around 1.3e for 72A-SC(Cd0)"</DIV>
<DIV>my question is: Did the statistics of electron occupation 1.3e give
directly by WIEN calculation? if does where can i find it?</DIV>
<DIV>thanks advance</DIV>
<DIV>L.Z.Sun </DIV>
<DIV>
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<BR><BR>L.Z. Sun wrote:<BR></DIV>
<BLOCKQUOTE cite=mid200409210336.i8L3ZsLl028666@tuvok.kom.tuwien.ac.at
type="cite">
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<DIV>Dear Wien2k users</DIV>
<DIV>which output files which i can find the electrons occupation
number for each band?</DIV>
<DIV>thanks advance</DIV>
<DIV>L.Z.Sun <BR></DIV></BLOCKQUOTE>In the case.output1 file, you would find a
list of eigenvalues corresponding to the different k-points. For a
non-spin-polarized calculation, the occupancy of each energy eigenvalue is 2 and
the same for a spin-polarized calculation is 1. The valence band is clearly
apparent in the list of eigen values as it usually starts at around -1
Ry.<BR><BR><PRE class=moz-signature cols="72">--
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Abir De Sarkar
Fritz-Haber-Institut der Max-Planck-Gesellschaft,
Abteilung Theorie (Theory Department), Office : T 1.03
Faradayweg 4-6, D-14195 Berlin (Germany)
(<A class=moz-txt-link-freetext href="http://www.fhi-berlin.mpg.de/th">http://www.fhi-berlin.mpg.de/th</A>)
e-mail : <A class=moz-txt-link-abbreviated href="mailto:sarkar@fhi-berlin.mpg.de">sarkar@fhi-berlin.mpg.de</A>
PHONE: +49 30 8413 4852 FAX: +49 30 8413 4701
WWW : <A class=moz-txt-link-freetext href="http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html">http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html</A>
<A class=moz-txt-link-freetext href="http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html">http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html</A>
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