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 [Copy Selction] > <http://int.ask.com/web?siteid=10000861&webqsrc=999&l=dis&q=%20is> > [Translate With Google] > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111120/9dd05590/attachment.htm>