[Pw_forum] About LDOs calcualtions at fermi level

[saqib javaid]

Dear paulo,
Infact i have always been doing Emax=Ef+epsilon ( i have seen my first 
email and this point is not clear, so i am sorry for that) and yet LDOS 
are quite different. As for the units, if i understood correctly, it is 
OK to give emin and emax in eV???
with best regards
saqib
Lorenzo Paulatto wrote:
> On Thu, 14 Jan 2010 17:35:58 +0100, saqib javaid  
> <javaid at ipcms.u-strasbg.fr> wrote:
>   
>> Dear  paulo,
>>     
>
> Lorenzo is the name.
>
>   
>> Thanks a lot for your reply. If i understand correctly, epsilon is the
>> smearing applied in SCF cycle ???
>>     
>
> No, it's a small number that suits your taste (e.g. the 1meV in your  
> example)
>
>   
>> secondly, as per input description on QE website, emin and emax are in
>> eV. Is there some kind of contradiction??
>>     
>
> Nope, I rechecked and there is actually an internal conversion from eV to  
> Ry.
>
> Have you checked the other point? I.e. have you set emax to Efermi+1meV or  
> just to 1meV ??
>
> cheers
>
>
>