[Pw_forum] performance of occupation='fixed' and

[shypirate]

Dear xirainbow:
I know that. But I think the amount of calculation is the same if 'nbnd' and 'K_POINTS' are set the same values. What I donot understand is the difference of performance.
Best Wishes,
Yunpeng Wang

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Date: Thu, 10 Sep 2009 03:12:10 +0000
From: xirainbow <nkxirainbow at gmail.com>
Subject: Re: [Pw_forum] performance of occupation='fixed' and
='smearing'
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<21fbc4790909092012r2545e4anbe65ab8da314ae7f at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Dear Wang? Smearing is used to accelerate scf convergence when you deal with
metal material.
But the convergence of smearing must be checked carelfully:)



2009-09-10 



shypirate 
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