[Wien] Phonon Package!!
Phonon package is available from Prof. Parlinski's website. You have to contact him separately. It is a separate code altogether. _ From: wien-boun...@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 -- 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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/20111018/a8eadf30/attachment.htm
[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 geometrieshttp://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.atwrote: 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.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/20111017/afb9a9d8/attachment.htm
[Wien] Phonon Package!!
*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 geometrieshttp://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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ **Wien** mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ** ** ___ 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/20111017/a3afa88a/attachment-0001.htm
