[Wien] unit of k at the fourth column of case.spaghetti

[Gavin Abo]

Hi Ali,

Below are a couple previous posts on the mailing list that might be helpful.


*Post 1*
-------- Original Message --------
Subject:     Re: [Wien] Unit in struct file
Date:     Wed, 06 Jan 2010 18:02:59 +0100
From:     Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
Reply-To:     A Mailing list for WIEN2k users 
<wien at zeus.theochem.tuwien.ac.at>
To:     A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


 > When constructing a case.struct file using w2web, the lattice constants
 > entered using the unit of Angstrom will be converted Bohr in the saved
 > file, but the label above the lattice constant in case.struct file is
 > kept as "unit=ang".  Is this intentional?

Yes, it is. This label is only meant to be read by w2web, in order to
display the lattice constants *in w2web* in the specified units.

Stefaan

*Post 2*
-------- Original Message --------
Subject:     Re: [Wien] Units of k-vectors in the case.spaghetti_ene file
Date:     Mon, 20 Jun 2011 14:26:09 +0200
From:     Peter Blaha <pblaha at theochem.tuwien.ac.at>
Reply-To:     A Mailing list for WIEN2k users 
<wien at zeus.theochem.tuwien.ac.at>
To:     A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


Yes, it is in 1/bohr, i.e. units of 2 pi/a.
I guess you can easily verify this yourself. Check your lattice 
parameter in case.struct
(it is in bohr) and 2pi/a is ....

However, it is NOT "the absolute value of the k-vector", but its 
distance from the previous k-vector.

Am 20.06.2011 12:15, schrieb Moritz Binder:
 > Dear Wien2k users,
 > I'm trying to calculate the gamma-point effective mass by fitting a 
parabola to the data given in the file case.spaghetti_ene for a dense 
k-mesh around the gamma-point.
 > Can anybody confirm that the units of the fourth column in this file 
(corresponding to the absolute value of the k-vector) are 1/bohr?
 > Tank you in advance!
 > Moritz Binder


On 11/20/2011 10:34 AM, ali ghafari wrote:
> Dear Prof. Blaha and users
>
> I want to calculate the effective mass but I am not complete sure 
> about the unit of k at the fourth column of case.spaghetti. The unit 
> of my lattice parameters at the case.struct are Angstrom therefore it 
> means that the unit of k must be 1/A is it right?
>
> Best Regards
> Ali [Copy Selction] 
> <http://int.ask.com/web?siteid=10000861&webqsrc=999&l=dis&q=%20is> 
> [Translate With Google]
>
>
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