[Pw_forum] Band Structure and nscf calculation

[Thaneshwor Kaloni]

Hi Sohail ,

Please see carefully the example01 of any  versins of the QE.
This example tells you how to set K-points for band structure
as well as the structure of nscf file. Be sure for band calculation
one has to look for the high symmetric K-points.

Best, Kaloni
http://cpms.kaust.edu.sa/Pages/People.aspx?t=Current

Message: 2
Date: Thu, 19 Jul 2012 13:33:18 +0800 (SGT)
From: Sohail Ahmad <sohailphysics at yahoo.co.in>
Subject: [Pw_forum] Band Structure and nscf calculation
To: Plane Wave <pw_forum at pwscf.org>
Message-ID:
        <1342675998.31647.YahooMailClassic at web192202.mail.sg3.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear
I ran scf for MoS2 in K_Points Automatic 4X4x4 mesh with 20 nband and
followed calculation for band Structure
but i observed that sufficient no. of bands are not there;;
then i perform nscf calculation for DOS which seems to be alright

So i did scf calculation again in K-Points Automatic 12x12x12 with a little
increase in nband (keeping it in mind nband = # of VE/2 +20% more in metal)

Now i have few questions

1-- While performing band calculation, how should i take K-points
???? K-POINTS AUTOMATIC
???? 12x12x12 1 1 1
??? or the one which i generated manually (150 Points)
???? 150
???? ---- ---- ---- 1
???? ---- ---- ---- 2
???? like that,,,,,,,,,,,,,,,,,,,,,,,,,,,,,which one is a better option?
????

2. While performing nscf calculation, should i write it or no
??? restart_mode = 'from_scratch',
??? i believe no as it may take longer time and some convergence conflict
??? but i need confirmation
??
??? Its mentioned in the user guide, that occupations = tetrahedra for DOS
??? Is it required in every case irrespective of magnetic or non magnetic?
???

3? i think nscf is required only for DOS, So can i perform nscf calculation
befor the post ? ? ? ?? processing calculation of band calculation? ?????
? ? This question i am asking because i am using computational facility of
some other??? place which is available to me for short time only and i am
running short of time

Sohail
KKU
SAUDI
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