[Pw_forum] partial band structure
You can obtain projected DOS by projwfc.x, more detail at the beginning of PP/projwfc.f90 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-23 00:21:11,"bhabya sahoo" wrote: hallo i am doing calculation of band structure in DOS there is no option of getting partial density of states can i calculate that plesase give me suggetions b d sahoo, reserch scolar barc mmbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/8166fb57/attachment.htm
[Pw_forum] bulk modulus
how can one calculate bulk modulus and elastic constants with tempertaure by quantum espresso code b d sahoo reserch scholar barc mumbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/0f38bdbc/attachment.htm
[Pw_forum] B3LYP hybrid density functional
Dear All I would like to useB3LYP hybrid density function for correlated system. But I don't know how can I find it for Cu and O. Should I write it by myself? Best Wishes Ghafari -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/462b7bab/attachment.htm
[Pw_forum] B3LYP hybrid density functional
Dear Ali, could you, please, be more explicit in your question? in principle for using B3LYP with pw, you just need to specify in system namelist input_dft="b3lyp", and this is independent of the element. cheers Layla 2011/8/23 ali ghafari > Dear All > > I would like to use B3LYP hybrid density function for correlated system. > But I don't know how can I find it for Cu and O. Should I write it by > myself? > > Best Wishes > Ghafari > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/dcbe7ba3/attachment.htm
[Pw_forum] bulk modulus
using the quasi-harmonic approximation, or constant-pressure ab-initio molecular dynamics (*) - SB (*) if you want a more articulated answer, may I expect a more articulated and well-thought question? On Aug 23, 2011, at 1:46 PM, bhabya sahoo wrote: > how can one calculate bulk modulus and elastic constants with tempertaure > by quantum espresso code > > > > > > > > b d sahoo reserch scholar > > barc mumbai > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/ed106c26/attachment.htm
[Pw_forum] phonon instability
On Aug 23, 2011, at 8:40 PM, bhabya sahoo wrote: > sir ??? > i am calculating the phase transition of some carbides > the transition from B1 to B2 transition occures at 130 gpa by enthalpy > compparison OK > but i am able to find phonon instability at 130 gpa for B1 structure you mean, a phonon (which mode?) goes soft at the same pressure at which the enthalpies of the two phase coincide? > but at the same time i am not able to find the dyanamic stability of B2 phase ??? > but it occures high pressure (more than130 gpa ) ??? > is there any explanation for this ? explanation for WHAT? what are you talking about? may we expect a somewhat more well thought and articulate question? > is there any relation of thermodyanamical unstability > and dyanamical unstability simultaneously? ??? > answers are highly appriceted with some reson well-thought and well documented questions questions would be even more appreciAted for any reAson ... SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/83e276ad/attachment.htm
[Pw_forum] phonon with LSDA+U
To Quantum Espresso community: It seems that in version 4.2 phonon calculations can not be performed with LSDA+U. Is there any fundamental conflict between density functional perturbation theory and LSDA+U? Or is it just that this part is not implemented in PWscf yet? Is there any plan that this part will be implemented in near future? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/c379da06/attachment-0001.htm
[Pw_forum] phonon with LSDA+U
Dear Hanghui, the lsda+ U has been implemented in the phonon code, but not ported on the current version yet. we need some more time for this. hopefully this will be done soon. regards, Matteo On Tue, Aug 23, 2011 at 3:15 PM, hanghui chen wrote: > To Quantum Espresso community: > It seems that in version 4.2 phonon calculations can not be performed > with LSDA+U. Is there any fundamental conflict between density functional > perturbation theory and LSDA+U? Or is it just that this part is not > implemented in PWscf yet? Is there any plan that this part will be > implemented in near future? > Thank you very much. > > > Hanghui Chen > Department of Physics > Yale University > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056Fax +1 612 626 7246 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/83ed9047/attachment.htm
[Pw_forum] Fwd: phonon instability
-- Forwarded message -- From: Stefano Baroni Date: Tue, Aug 23, 2011 at 12:15 PM Subject: Re: [Pw_forum] phonon instability To: PWSCF Forum On Aug 23, 2011, at 8:40 PM, bhabya sahoo wrote: sir ??? i am calculating the phase transition of some carbides the transition from B1 to B2 transition occures at 130 gpa by enthalpy compparison OK but i am able to find phonon instability at 130 gpa for B1 structure you mean, a phonon (which mode?) goes soft at the same pressure at which the enthalpies of the two phase coincide? TA branch in the gamma -X-R directions for B1 phase - but at the same time i am not able to find the dyanamic stability of B2 phase at 130 gpa ??? but it occures high pressure (more than130 gpa ) ??? is there any explanation for this ? explanation for WHAT? why the phonon instability occures at 130 gpa for B2 strcuture in the gamma -x directions for B2 structure although it is thermodyanamical stable by enthalpy comparison what are you talking about? may we expect a somewhat more well thought and articulate question? is there any relation of thermodyanamical unstability and dyanamical unstability simultaneously? ??? answers are highly appriceted with some reson well-thought and well documented questions questions would be even more appreciAted for any reAson ... SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/010bd5a4/attachment.htm
[Pw_forum] bulk modulus
i want this by quasi harmonic approximation On Tue, Aug 23, 2011 at 12:07 PM, Stefano Baroni wrote: > using the quasi-harmonic approximation, or constant-pressure ab-initio > molecular dynamics (*) - SB > > (*) if you want a more articulated answer, may I expect a more articulated > and well-thought question? > > On Aug 23, 2011, at 1:46 PM, bhabya sahoo wrote: > > > how can one calculate bulk modulus and elastic constants with tempertaure > by quantum espresso code > > > > > > > > b d sahoo reserch scholar > > barc mumbai > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de la > pens?e - Jean Piaget > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/cde59c24/attachment-0001.htm
