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

[ali ghafari]

Hi Gavin

Thank you very much for your reply. I calculated the effective mass but it is not same as papers
published the difference is too much. The unit in saved struct filed is Angstrom not bohr. Then it seems that unite of k at espaghetti is 1/A. but this value of effective mass has too much different with paper. I don't know what is wrong, in the both cases if I consider as 1/A or 1/bohr my calculated values will have too much different with papers.
Thank you for your advice 

Best wishes
Ali



________________________________
 From: Gavin Abo <gsabo at crimson.ua.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Sunday, November 20, 2011 7:02 PM
Subject: Re: [Wien] unit of k at the fourth column of case.spaghetti
 

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   
>
>
>_______________________________________________
Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 

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