[QE-users] dos

[Giuseppe Mattioli]

Dear Masume
You are not *strictly* forced to perform an nscf calculation.  
Generally speaking, you can obtain a well converged potential in an  
scf calculation by using n k-points. However, you often need m>n  
k-points to obtain an accurate dos. Hence, you can perform a  
cost-effective scf calculation with n k-points followed by a fast  
rediagonalization of the potential at the m k-points, i.e., an nscf  
calculation. If you are sure you don't need m k-points for your dos,  
then you can skip the nscf calculation.
HTH
Giuseppe

Masumeh <masumalihosseini at gmail.com> ha scritto:

> hi all
>
> i am beginner in qe,i want to do dos calculations.i studied manual  
> and i found that i should do nscf calculations i qe.i have a question?
>
> why it should do nscf for dos calculations?
>
>
> best regards,
>
> masume alihosseini, phd student, zanjan university
>
>
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>