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<DIV>dear Andersen</DIV>
<DIV>thanks for you remind, i have found the e-mail of the author.</DIV>
<DIV>best regards,</DIV>
<DIV>L.Z.Sun</DIV>
<DIV>
<HR>
</DIV>
<DIV>Dear Mr. Sun,</DIV>
<DIV> </DIV>
<DIV>excuse me for being blunt, but why don't you just ask the authors where </DIV>
<DIV>they got that from. Their e-mail addresses are in the article.</DIV>
<DIV> </DIV>
<DIV>I don't recall having seen these statistics directly. But then again, I </DIV>
<DIV>haven't looked for them...</DIV>
<DIV> </DIV>
<DIV>Best regards,</DIV>
<DIV>Torsten Andersen.</DIV>
<DIV> </DIV>
<DIV>L.Z. Sun wrote:</DIV>
<DIV>>> dear Sarkar:</DIV>
<DIV>>>
In the paper Phy.Rev.B 67,144104 (2003), according to the electrons </DIV>
<DIV>>>
occupy the impurity state the author give a sentence as below:</DIV>
<DIV>>>
"From the present calculations the outmost impurity state has an </DIV>
<DIV>>>
occupation of around 1.3e for 72A-SC(Cd0)"</DIV>
<DIV>>>
my question is: Did the statistics of electron occupation 1.3e give </DIV>
<DIV>>>
directly by WIEN calculation? if does where can i find it?</DIV>
<DIV>>> thanks advance</DIV>
<DIV>>> L.Z.Sun </DIV>
<DIV>>>
------------------------------------------------------------------------</DIV>
<DIV>>> </DIV>
<DIV>>> </DIV>
<DIV>>> L.Z. Sun wrote:</DIV>
<DIV>>> </DIV>
<DIV>>> > Dear Wien2k users</DIV>
<DIV>>> >
which output files which i can find the electrons occupation </DIV>
<DIV>>> > number for each band?</DIV>
<DIV>>> > thanks advance</DIV>
<DIV>>> > L.Z.Sun</DIV>
<DIV>>> </DIV>
<DIV>>>
In the case.output1 file, you would find a list of eigenvalues </DIV>
<DIV>>>
corresponding to the different k-points. For a non-spin-polarized </DIV>
<DIV>>>
calculation, the occupancy of each energy eigenvalue is 2 and the same </DIV>
<DIV>>>
for a spin-polarized calculation is 1. The valence band is clearly </DIV>
<DIV>>>
apparent in the list of eigen values as it usually starts at around -1 Ry.</DIV>
<DIV>>> </DIV>
<DIV>>> -- </DIV>
<DIV>>>
************************************************************</DIV>
<DIV>>>
Abir De Sarkar </DIV>
<DIV>>>
Fritz-Haber-Institut der Max-Planck-Gesellschaft, </DIV>
<DIV>>>
Abteilung Theorie (Theory Department), Office : T 1.03</DIV>
<DIV>>>
Faradayweg 4-6, D-14195 Berlin (Germany)</DIV>
<DIV>>>
(http://www.fhi-berlin.mpg.de/th) </DIV>
<DIV>>>
e-mail : sarkar@fhi-berlin.mpg.de </DIV>
<DIV>>>
PHONE: +49 30 8413 4852 FAX: +49 30 8413 4701</DIV>
<DIV>>>
WWW : http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html</DIV>
<DIV>>>
http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html</DIV>
<DIV>>>
************************************************************</DIV>
<DIV>>> </DIV>
<DIV>>>
------------------------------------------------------------------------</DIV>
<DIV> </DIV>
<DIV>-- </DIV>
<DIV>Dr. Torsten Andersen TA-web: http://deep.at/myspace/</DIV>
<DIV>AG Hübner, Department of Physics, Kaiserslautern University</DIV>
<DIV>http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/</DIV>
<DIV> </DIV>
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