[Pw_forum] Scf calculation help

0.625000 0.625000 Si 0.625000 0.625000 0.625000 K_POINTS {automatic} 4 4 4 0 0 0 I am newbie to quantum espresso .i have no idea how to fix it . Can any one help me in this regard. thanking you Warm Regards Tribhuwan pandey IISc Bangalore * * -- next part

[Pw_forum] phonon life time

, Stefano Baroni wrote: I beg your pardon? What is the difference between a "real-space" and a "reciprocal-space" lifetime? SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 30/gen/2012, at 16:06, Tribhuwan Pandey wrote: > Hi all, >

[Pw_forum] phonon life time

Hi all, I am calculating phonon life time using D3 code.So i want to know that whether those life time are in reciprocal space or in real space. any help in this regard will be appreciated -- Best Tribhuwan *IISC With Regards Tribhuwan Pandey Research Scholar Indian Institute

[Pw_forum] help regarding phonon life time calculation

Thanking you tribhuwan -- * With Regards Tribhuwan Pandey Indian Institute of Science, Bangalore, India * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111228/1a58d9e0/attachment.htm

[Pw_forum] Explanation required for file.anh_G in quantum espresso

Hi all I am doing some calculation to calculate third-order anharmonic phonon lifetimes for Si and I came across the file si.anh_G. I would like some to help as to how to read this file. Your reply would be appreciated. Regards Tribhuwan -- * With Regards Tribhuwan Pandey Research Scholar

[Pw_forum] phonon life time calculation

Hi all I am doing phonon life time calculation for Silicon on a 2*2*2 supercell using Quantum Espresso.In phonon calculation at gamma point my Calculation is showing some error. My Scf calculation input file is calculation='scf' restart_mode='from_scratch',

[Pw_forum] Phonon life time calculation

this interaction is included in Quantum espresso code ,or we need to modify the code according to our problem. -- * With Regards Tribhuwan Pandey * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/6e0a2eb5

[Pw_forum] Fwd: Phonon eigenvector calculation

Dear all I am working on a project related to thermal conductivity calculation by solving Boltzmann transport equation.For this i need to calculate phonon eigenvectors corresponding to anharmonic force constant .Can some body help me in this matter. * Regards Tribhuwan Pandey

[Pw_forum] Phonon eigenvector calculation

Dear all I am working on a project related to thermal conductivity calculation by solving Boltzmann transport equation.For this i need to calculate phonon eigenvectors corresponding to anharmonic force constant .Can some body help me in this matter. * Regards Tribhuwan Pandey