[Wien] Phonon Package!!

[ahmad gharleghi]

*Dear *Ghosh SUDDHASATTWA,
Thank you so much for explanation.
Ahmad Gharleghi

2011/10/18 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>

> ** ** ** ** ** ** **
>
> 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*
>
>    - Energy bands <http://www.wien2k.at/features/bandstructure.jpg> and density
>    of states <http://www.wien2k.at/features/img93.png>****
>    - electron densities <http://www.wien2k.at/features/img87.png> and spin
>    densities, x-ray structure factors****
>    - Baders's "atoms-in-molecule" concept****
>    - total energy, forces, equilibrium geometries<http://www.wien2k.at/features/volume.jpg>,
>    structure optimization, molecular dynamics****
>    - Phonons, with an interface to K.Parlinski's PHONON <http://wolf.ifj.edu.pl/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
> --------------------------------------------------------------------------
> ****Peter** **BLAHA****, Inst.f. Materials Chemistry, TU Vienna, A-1060 **
> **Vienna****
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
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