[QE-users] The relationship between bands and nscf.

[Mona Asadinamin]

Hi;

I have checked both for my systems and have not seen any differences, as long as the kpoints are converged enough in the sci calculations.

Best regards;

Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
--------------------------------------
Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>
Phone: +1-215-906-23-92


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Hongyi Zhao <hongyi.zhao at gmail.com>
Sent: Saturday, August 8, 2020 7:50 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] The relationship between bands and nscf.

[EXTERNAL SENDER - PROCEED CAUTIOUSLY]


Hi,

A dos calculation needs a previous nscf calculation, but this is not
the necessity for bands calculation.

So, my question is if I want to obtain band structure and dos of my
system, I can have the following two paths:

1. Path one:
(vc-)relax | scf --> bands
                    |___> nscf ( with denser k-points grid ) --> dos

1. Path two:

(vc-)relax | scf --> nscf ( with denser k-points grid ) --> bands
                                   |____> dos

What's the differences between them and which path is preferable?

Best regards
--
Hongyi Zhao <hongyi.zhao at gmail.com>
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