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DOS of the Fermi energy. 
I wanted do some research on  the DOS of Ef with the increasing 
pressures.
what should I do?
Best regards

Paolo Giannozzi <giannozz at nest.sns.it> дµÀ£º
On Friday 03 June 2005 02:03, Lijun Zhang wrote:

> I wanted to calculate the accurate DOS at Fermi energy 
> of some metal, how to do it?

the DOS at Fermi energy is not printed (except in the calculation 
of electron-phonon coefficients) but the DOS at any energy can be 
printed using postprocessing code "dos.x". The dos are calculated 
in PP/dosg.f90 and flib/dost.f90, respectively for gaussian broadening 
and tetrahedra

Paolo

-- 
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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-------------------------------------------------
Lijun Zhang 
National Lab of Superhard Materials,
Jilin University, 
ChangChun 130012,
P.R.China
		
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<DIV>Hi Paolo,</DIV>
<DIV>Thanks for your helps.</DIV>
<DIV>In&nbsp;fact&nbsp;I have calculated the DOS with tetrahedra method,</DIV>
<DIV>but I meet a problem.In scf step there is a Ef,and I integrate</DIV>
<DIV>the total DOS,I also get a "fermi energy" at which the integrated </DIV>
<DIV>DOS is equal to the number of total electrons in cell.</DIV>
<DIV>But there is discrepancies between the two energy,</DIV>
<DIV>and there is also&nbsp; discrepancies(sometimes very notable) </DIV>
<DIV>between the two "DOS at Fermi energy".</DIV>
<DIV>Is this due to the calculation uncertainty?</DIV>
<DIV>From this point I don't know how to determine the accurate </DIV>
<DIV>DOS of the Fermi energy. </DIV>
<DIV>I wanted do some research on&nbsp; the DOS of Ef with the increasing </DIV>
<DIV>pressures.</DIV>
<DIV>what should I do?</DIV>
<DIV>Best regards<BR><BR><B><I>Paolo Giannozzi &lt;giannozz at nest.sns.it&gt;</I></B> дµÀ£º</DIV>
<BLOCKQUOTE class=replbq style="BORDER-LEFT: #1010ff 2px solid; MARGIN-LEFT: 5px; PADDING-LEFT: 5px">On Friday 03 June 2005 02:03, Lijun Zhang wrote:<BR><BR>&gt; I wanted to calculate the accurate DOS at Fermi energy <BR>&gt; of some metal, how to do it?<BR><BR>the DOS at Fermi energy is not printed (except in the calculation <BR>of electron-phonon coefficients) but the DOS at any energy can be <BR>printed using postprocessing code "dos.x". The dos are calculated <BR>in PP/dosg.f90 and flib/dost.f90, respectively for gaussian broadening <BR>and tetrahedra<BR><BR>Paolo<BR><BR>-- <BR>Paolo Giannozzi e-mail: giannozz at nest.sns.it<BR>Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 <BR>Piazza dei Cavalieri 7 I-56126 Pisa, Italy<BR>_______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum at pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR><BR>-------------------------------------------------<br>Lijun Zhang <br>National
 Lab of Superhard Materials,<br>Jilin University, <br>ChangChun 130012,<br>P.R.China<p>
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