<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hi Gavin</span></div><div><br><span></span></div><div><span>Thank you very much for your reply. I calculated the effective mass but it is not same as </span><!--[if gte mso 9]><xml>
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<![endif]--><span style="font-size: 12pt; font-family: "Times New Roman";" lang="EN-GB">papers
published the difference is too much. The unit in saved struct filed is Angstrom</span><span></span> 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.</div><div>Thank you for your advice <br></div><div>Best wishes</div><div>Ali<br></div><div><br></div> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight: bold;">From:</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Sunday,
November 20, 2011 7:02 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] unit of k at the fourth column of case.spaghetti<br> </font> <br>
<div id="yiv204366324">
Hi Ali,<br>
<br>
Below are a couple previous posts on the mailing list that might be
helpful.<br>
<br>
<br>
<b>Post 1</b><br>
-------- Original Message --------<br>
Subject: Re: [Wien] Unit in struct file<br>
Date: Wed, 06 Jan 2010 18:02:59 +0100<br>
From: Stefaan Cottenier <a rel="nofollow" class="yiv204366324moz-txt-link-rfc2396E" ymailto="mailto:Stefaan.Cottenier@UGent.be" target="_blank" href="mailto:Stefaan.Cottenier@UGent.be"><Stefaan.Cottenier@UGent.be></a><br>
Reply-To: A Mailing list for WIEN2k users
<a rel="nofollow" class="yiv204366324moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
To: A Mailing list for WIEN2k users
<a rel="nofollow" class="yiv204366324moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<br>
<br>
> When constructing a case.struct file using w2web, the lattice
constants <br>
> entered using the unit of Angstrom will be converted Bohr in
the saved <br>
> file, but the label above the lattice constant in case.struct
file is <br>
> kept as "unit=ang". Is this intentional?<br>
<br>
Yes, it is. This label is only meant to be read by w2web, in order
to <br>
display the lattice constants *in w2web* in the specified units.<br>
<br>
Stefaan<br>
<br>
<b>Post 2</b><br>
-------- Original Message --------<br>
Subject: Re: [Wien] Units of k-vectors in the case.spaghetti_ene
file<br>
Date: Mon, 20 Jun 2011 14:26:09 +0200<br>
From: Peter Blaha <a rel="nofollow" class="yiv204366324moz-txt-link-rfc2396E" ymailto="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a><br>
Reply-To: A Mailing list for WIEN2k users
<a rel="nofollow" class="yiv204366324moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
To: A Mailing list for WIEN2k users
<a rel="nofollow" class="yiv204366324moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<br>
<br>
Yes, it is in 1/bohr, i.e. units of 2 pi/a.<br>
I guess you can easily verify this yourself. Check your lattice
parameter in case.struct<br>
(it is in bohr) and 2pi/a is ....<br>
<br>
However, it is NOT "the absolute value of the k-vector", but its
distance from the previous k-vector.<br>
<br>
Am 20.06.2011 12:15, schrieb Moritz Binder:<br>
> Dear Wien2k users,<br>
> 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.<br>
> 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?<br>
> Tank you in advance!<br>
> Moritz Binder<br>
<br>
<br>
On 11/20/2011 10:34 AM, ali ghafari wrote:
<blockquote type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;">
<div>Dear Prof. Blaha and users <br>
</div>
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Best Regards</div>
Ali
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