[Wien] Phonon Package!!

[Ghosh SUDDHASATTWA]

Phonon package is available from Prof. Parlinski's website. You have to
contact him separately. It is a separate code altogether. 

 

 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ahmad
gharleghi
Sent: Monday, October 17, 2011 1:37 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Phonon Package!!

 


Dear Professor Blaha,


Sorry for asking so many questions; believe me I could not understand it!

If you do not have Phonon Package separately, maybe you mean it is not
separate from Wien2k Package; is it true?

Else, what the following information may mean about phonon properties that
can be calculated using Wien2K?


Calculated properties


*	 <http://www.wien2k.at/features/bandstructure.jpg> Energy bands and
<http://www.wien2k.at/features/img93.png> density of states
*	 <http://www.wien2k.at/features/img87.png> electron densities and
spin densities, x-ray structure factors
*	Baders's "atoms-in-molecule" concept
*	total energy, forces,  <http://www.wien2k.at/features/volume.jpg>
equilibrium geometries, structure optimization, molecular dynamics
*	Phonons, with an interface to K.Parlinski's
<http://wolf.ifj.edu.pl/phonon/> PHONON program
*	electric field gradients, isomer shifts, hyperfine fields
*	spin-polarization (ferro- or antiferromagnetic structures),
spin-orbit coupling
*	x-ray emission and absorption spectra, electron energy loss spectra
*	optical properties
*	fermi surfaces
*	LDA, GGA, meta-GGA, LDA+U, orbital polarization
*	centro- or non-centrosymmetric cells, all 230 spacegroups built in
*	 

On Mon, Oct 17, 2011 at 3:43 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

About my third question about phonon package, as I have understood, there
are two methods to get it; we may purchase it from your center or offer it
from the other group who has
this code; is it true?

 

No, we do NOT distribute PHONON and you cannot obtain it through us.


-- 

                                     P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 <tel:%2B43-1-58801-15671>              FAX:
+43-1-58801-15698 <tel:%2B43-1-58801-15698> 
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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