[Pw_forum] reg: phonon

2013-02-19 Thread Swetarekha Ram
Dear Users, I am using the pwscf package to calculate the Tc and phonon dispersion. To analyse more details, I need some help. Can any one give idea how to get phonon linewidth ? I have done the superconducting transition temperature calculation and from that I have got Tc and Wln (K) valu

[Pw_forum] phonon density of states calculation of a mono-clinic crystal

2013-02-19 Thread Giovanni Pizzi
aolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130219/1a64b57f/attachment.html

[Pw_forum] charge density with denser grid and wrong cube file

2013-02-19 Thread Thomas Gruber
> Not sure what the problem with the "cube" file is. > FFT arrays obey periodic boundary conditions: the > index runs from 1 to nr, and f(nr+1) => f(1) . Is > this the problem? Yes this is the problem. In the cube file the last data point should be the same like the first one (cell boundry), as

[Pw_forum] Quantum Espresso features questions

2013-02-19 Thread David Azevedo
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[Pw_forum] t2g eg

2013-02-19 Thread Sakhrawi Taoufek
, Monastir, Tunisia == -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130219/4d65e6e9/attachment.html

[Pw_forum] t2g eg

2013-02-19 Thread Matteo Cococcioni
Dear Sakhraoui, eg and t2g are the two groups of states that form when d states split in a cubic crystal field. you can find this explained in many condensed matter text books and even a more complete collection of cases in chemistry text books where ligand field theory is illustrated. Matteo O

[Pw_forum] charge density with denser grid and wrong cube file

2013-02-19 Thread Paolo Giannozzi
On Feb 19, 2013, at 13:23 , Thomas Gruber wrote: > I can note find the "voronoy.f90". it is present only in older versions > When using nx,ny,nz for a plane oder orthorhombic box, > is it also an interpolation in real space? no, it is done in G-space and takes approximately forever. > P. --

[Pw_forum] heat and quench using BO MD

2013-02-19 Thread dev pe
123 Si 0.623 0.123 0.623 Si 0.123 0.623 0.623 K_POINTS {automatic} 1 1 1 0 0 0 Thanks in advance Devan PhD student UMD College Park -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130219/61ef6bf1/attachment.html

[Pw_forum] Disparities between HPC's

2013-02-19 Thread Ali KACHMAR
, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130219/266ff162/attachment.html -- next part -- A non-text attachment was scrubbed... Name: scf.in Type: application/octet-stream Size: 2060 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130219/266ff162/attachment.obj