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.cotten...@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 pbl...@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
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