[Pw_forum] ecutwfc convergence

[Eduardo Ariel Menendez Proupin]

Dear Yusufm

ecutwfc and ecutrho depend only on the hardest of the pseudopotentials used
for the atoms in the molecule or the crystal. If your molecule is C32 and
have no other elements, you can make tests with a C2 (which does not
exists, I guess), and the cutoffs for C32.

Anyway, if your are going to calculate something that it is not the total
energy or the DOS, let's say, the phonons, or the Raman spectrum, it is
reasonable that you test the effect of the cutoff first on C2 and then on
C32.

---------- Mensaje reenviado ----------
From: Yusuf Zuntu <yzunt at yahoo.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Cc:
Date: Wed, 26 Sep 2012 03:15:32 -0700 (PDT)
Subject: [Pw_forum] ecutwfc convergence
Hi,
I need clarification on kinetic energy cutoff. I have a system comprising
32 carbon atoms. Am I to consider total 32 carbon atoms in  convergence
w.r.t kinetic energy cutoff scf calculation or the two carbon atoms in the
unit cell.
Thank you for anticipated reply.
Yusuf
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