[Pw_forum] Weird jump in phonon dispersion at Gamma point

2012-11-09 Thread Yao Yao
Dear All, I calculated a orthorhombic cell with alternating AlSb/InAs mono {110} atom layers with QE 4.3.2. I noticed that my phonon dispersion results were with steps at Gamma point for some optical branches. Looks you will get different frequency at Gamma when you approach Gamma from differen

[Pw_forum] Weird jump in phonon dispersion at Gamma point

2012-11-10 Thread Yao Yao
Dear Eduarodo and Lorenzo, Thank you very much for your explanation. That make sense to me. Lorenzo, probably you mean another thread? I failed to find your post in the discussion I linked in my initial post. Regards, Yao -- Yao Yao PhD. Candidate 3rd Generation Strand ARC Photovoltaics

[Pw_forum] Further reduce disk IO for ph.x

2012-12-07 Thread Yao Yao
QE needs). On the other hand, if it's possible to avoid swapping in the expense of more RAM consumption, that's also OK for me. I guess putting the whole folder in /dev/shm may work but that's probably my last option because it requires copy back and forth. Thank you very much. R

[Pw_forum] Further reduce disk IO for ph.x

2012-12-08 Thread Yao Yao
work traffic is very high, this probably means the RAM caching is not working as expected, though I did see ~5GB RAM is used for cache. Maybe the caching policy is more restricted for shared filesystems like NFS. -- Yao Yao PhD. Candidate 3rd Generation Strand ARC Photovoltaics Centre of Excellence University of New South Wales Sydney, NSW Australia

[Pw_forum] Lattice Parameters in Supercell

2012-12-09 Thread Yao Yao
system? Regards, Angga -- Yao Yao PhD. Candidate 3rd Generation Strand ARC Photovoltaics Centre of Excellence University of New South Wales Sydney, NSW Australia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121209/e8485f7c/attachment.html

[Pw_forum] unit of mode vectors in matdyn.modes

2012-12-13 Thread Yao Yao
e eigenvectors in matdyn.modes > * the q-points (I guess fractional w.r.t. reciprocal unit cell) > > Thank you. > > best, > Steve -- Yao Yao PhD. Candidate 3rd Generation Strand ARC Photovoltaics Centre of Excellence University of New South Wales Sydney, NSW Australia