[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

2012-10-03 Thread Wei Zhou
is full self-realization, in the Kingdom of this > World." - Alejo Carpentier > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121003/b148dbc9/attachment.html

[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

2012-10-03 Thread Wei Zhou
f.org/mailman/listinfo/pw_forum > > --- > Paolo Giannozzi, Dept of Chemistry, > 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 > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121003/193db1d8/attachment-0001.html

[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

2012-10-03 Thread Wei Zhou
__ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121003/7245ae5a/attachment.html

[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

2012-10-03 Thread Wei Zhou
Ibrave I use... any help will be appreciated -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121003/76e901f2/attachment.html

[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

2012-10-03 Thread Eduardo Ariel Menendez Proupin
http://pwscf.org/pipermail/pw_forum/attachments/20121003/7bcf9620/attachment.html

[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

2012-10-03 Thread Paolo Giannozzi
On Oct 3, 2012, at 14:16 , Wei Zhou wrote: > no, the convential cell is a=b=c=4.5991 , alpha=beta=gamma=90, but > It has sixteen atoms in convential cell, the convential cell is > body centered cubic, to reduce the computional time ,I want to use > the primitive cell, the lattice

[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

2012-10-03 Thread Paolo Giannozzi
On Oct 3, 2012, at 11:34 , Wei Zhou wrote: > now I bulid a structure of body centered cubic structure with space > group cI16 or I43d, the pritimivite cell has eight atoms and the > lattice parameters have the following characters > a =b=c, alpha=beta=gamma, > so if I use the

[Pw_forum] generalized eigen values

2012-10-03 Thread Stefano de Gironcoli
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[Pw_forum] generalized eigen values

2012-10-03 Thread Paolo Giannozzi
On Oct 3, 2012, at 13:00 , Padmaja Patnaik wrote: > If you use the plane wave basis, will you have generalized > eigenvalue problem? only if you use ultrasoft pseudopotentials or PAW P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone

[Pw_forum] Units of Charge Density Surfaces Prepared by pp.x as xsf Input to XCrySDen

2012-10-03 Thread Paolo Giannozzi
AFAIK, the charge density is in units of (Bohr radii)^{-3}. Its integral over the supercell yields the number of valence electrons. I don't think this is converted anywhere to other units. I hpoe so, at least. P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100

[Pw_forum] generalized eigen values

2012-10-03 Thread Layla Martin-Samos
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[Pw_forum] How to stop vc-md with given nstep?

2012-10-03 Thread Paolo Giannozzi
On Oct 3, 2012, at 2:02 , Riping Wang wrote: > When the link states that it is very easy to fix, > but it did not tell me how to fix. > Is there any more clear answer? it was an invitation to provide a fix (you or anybody else: I am quite sure somebody else has fixed it). Of course, wasted time

[Pw_forum] generalized eigen values

2012-10-03 Thread Padmaja Patnaik
: http://pwscf.org/pipermail/pw_forum/attachments/20121003/40d5be57/attachment.html

[Pw_forum] Crystal Structure Page Temporarily Unavailable

2012-10-03 Thread Michael Mehl
I know many of the members of this list use the "Crystal Lattice Structure" page at http://cst-www.nrl.navy.mil/lattice/ to look up Crystal Structures for a variety of elements and compounds. Due to a reconstruction of computer services at NRL, this page is going to be unavailable for an

[Pw_forum] ele phonon coupling at the gamma point

2012-10-03 Thread Matteo Calandra
> > > Dear all,I am trying to do el-ph calculations only at the Gamma point for > graphene (as I want to compare it to another system where the calculations > are only feasible at the Gamma point). However the values I am getting for > lambda for graphene AT THE GAMMA POINT are : > degauss

[Pw_forum] Pw_forum Digest, Vol 64, Issue 6

2012-10-03 Thread Riping Wang
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[Pw_forum] epw.x error: inconsistent nscf and elph k-grids

2012-10-03 Thread Elie M
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