[Pw_forum] nscf

[Stefano Baroni]

May I add that efermi is _obviously_  calculated in a SCF run.  
otherwise how could the code figure out which Bloch states to include  
in and which to exclude from the sum over occupied states needed to  
calculate everything (charge density, kinetic energy, etc.) ...

take care - Stefano

On Oct 13, 2006, at 2:31 PM, Paolo Giannozzi wrote:

>
> On Oct 13, 2006, at 14:17 , H.S.Domingos wrote:
>
>> I was wondering if there is a way of obtaining the Efermi in an  
>> expedite
>> way and without doing an nscf calculation ?
>
> Efermi is printed at the end of a scf calculation, if smearing or  
> tetrahedra
> are used.
>
> Paolo
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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