[Pw_forum] Question of DOS at Ef

[Lijun Zhang]

Hi Paolo,
Thanks for your helps.
In fact I have calculated the DOS with tetrahedra method,
but I meet a problem.In scf step there is a Ef,and I integrate
the total DOS,I also get a "fermi energy" at which the integrated 
DOS is equal to the number of total electrons in cell.
But there is discrepancies between the two energy,
and there is also  discrepancies(sometimes very notable) 
between the two "DOS at Fermi energy".
Is this due to the calculation uncertainty?
>From this point I don't know how to determine the accurate 
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> 写道：
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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