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 <[email protected]> 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
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