[Pw_forum] implementation of variation of occupations and Fermi level with perturbations

2011-04-19 Thread Paolo Giannozzi
On Apr 8, 2011, at 20:39 , David Strubbe wrote: > Eq. 79 refers to a quantity \Delta n_{ext} and an integral of the LDOS > with \Delta V_{SCF} to calculate the shift in Fermi level. However in > ef_shift it appears that the density response drhoscf is used instead > of these quantities in the

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread xirainbow
next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/8720418f/attachment.htm

[Pw_forum] Difference between cartesian coordinates and crystal coordinates

2011-04-19 Thread yumin qian
<E-Mail%3Ayuminqian at gmail.com> P.O.Box 603 Beijing 100190 China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/a35062ca/attachment.htm

[Pw_forum] TDDFT approach for periodic system

2011-04-19 Thread Johari, Priya Sudhir
__ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > 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/20110419/3ba1c3e7/attachment-0001.htm

[Pw_forum] Difference between cartesian coordinates and crystal coordinates

2011-04-19 Thread Paolo Giannozzi
On Apr 19, 2011, at 15:59 , yumin qian wrote: > The mixture of unit(alat,borhr,angstrom) and coordinates > (crystal ,cartesian ) often confuse me. There are 1001 ways to specify input coordinates and lattices. There is always somebody who would like the 1002-th. Now you complain that there

[Pw_forum] spin polarised STM

2011-04-19 Thread madh...@jncasr.ac.in
Sciences Unit, JNCASR, Bangalore - 560064. Ph. No. +91 80 2208 2835 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/1e4ac6aa/attachment.htm

[Pw_forum] TDDFT approach for periodic system

2011-04-19 Thread Johari, Priya Sudhir
__ > 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/20110419/d16d74f2/attachment.htm

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread Gianluca Giovannetti
> 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/20110419/e0aaf975/attachment.htm

[Pw_forum] TDDFT approach for periodic system

2011-04-19 Thread Duy Le
If you do a little homework (such as googling keyword TD-DFPT), you'll find this link http://qe-forge.org/projects/tddfpt/ I have not read it carefully but I guess it contains some useful information. -- Duy Le PhD Student Department of Physics

[Pw_forum] TDDFT approach for periodic system

2011-04-19 Thread Johari, Priya Sudhir
-- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/0f739be6/attachment.htm

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread Paolo Giannozzi
On Apr 19, 2011, at 11:18 , Gianluca Giovannetti wrote: > where i can find some guide-lines how this is done in PW? it was discussed in this mailing list no later than a few days ago P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread Paolo Giannozzi
On Apr 19, 2011, at 12:26 , boudjemaa bouaouina wrote: > I want to plot energy band for silicon, I have the scf calculation, > and now how to plot energy band function with K and I want you to stop using "reply" in a random way --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle

[Pw_forum] radius of the sphere to calculate the projected density of states (ACTUALLY BAND STRUCTURE OF Si)

2011-04-19 Thread Giovanni Cantele
eb page: http://people.na.infn.it/~cantele http://www.nanomat.unina.it -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/2a165227/attachment-0001.htm

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread boudjemaa bouaouina
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/20110419/c6675504/attachment.htm

[Pw_forum] new bfgs: strange behavior doing vc-relax

2011-04-19 Thread Максим Попов
-- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/d753b21b/attachment.htm

[Pw_forum] Graphene band structure

2011-04-19 Thread Giovanni Cantele
li, Italy Phone: +39 081 676910 - Fax: +39 081 676346 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele http://www.nanomat.unina.it -- next part -- An HTML attachment was scrubbed...

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread Gianluca Giovannetti
> 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/20110419/1f830dfc/attachment.htm

[Pw_forum] questions about PWCOND

2011-04-19 Thread Alex Smogunov
part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/5833bacc/attachment.htm

[Pw_forum] new bfgs: strange behavior doing vc-relax

2011-04-19 Thread Stefano de Gironcoli
dear Max Popov have you bothered looking at the output ? has the bfgs procedure converged ? Notice that in recent versions of vcrelax one additional scf calculation is performed at the final configuration reinitializing reciprocal lattice vectors . this has nothing to do with

[Pw_forum] new bfgs: strange behavior doing vc-relax

2011-04-19 Thread Максим Попов
gt; > > > > ___ > 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/20110419/49ae49cb/attachment.htm

[Pw_forum] Born effective charges in spin polarized systems

2011-04-19 Thread Davide Sangalli
An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/b920c777/attachment.htm

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread Paolo Giannozzi
On Apr 19, 2011, at 8:15 , Gianluca Giovannetti wrote: > i`m calculating the projected density of states of some material. > this should be done integrating within a sphere. it isn't done that way P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy

[Pw_forum] new bfgs: strange behavior doing vc-relax

2011-04-19 Thread Paolo Giannozzi
On Apr 18, 2011, at 15:58 , ?? ? wrote: > comparing vc-relax calculations between BFGS(4.2.1) > and the latest BFGS(from CVS) I faced with a following problem there is no problem, or at least, not in your output. There are two differences wrt the previous version: 1) the first

[Pw_forum] Shirley interpolation

2011-04-19 Thread Mingxing Chen
stinfo/pw_forum >> >> > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mingxing Chen, Institute for Physical Chemistry University of Vienna Email: mxchen.2011 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/ad55abbc/attachment.htm

[Pw_forum] Shirley interpolation

2011-04-19 Thread Mingxing Chen
a lot. Best regards, Mingxing Chen -- Mingxing Chen, Institute for Physical Chemistry University of Vienna Email: mxchen.2011 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/dfe6b57d

[Pw_forum] radius of the sphere to calculate the projected density of states

2011-04-19 Thread Gianluca Giovannetti
was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/3fc92838/attachment.htm

[Pw_forum] new bfgs: strange behavior doing vc-relax

2011-04-19 Thread Eduardo Ariel Menendez Proupin
- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/39f441c0/attachment.htm

[Pw_forum] Graphene band structure

2011-04-19 Thread Eric Germaneau
at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/6dd1a531/attachment.htm

[Pw_forum] about PP PAW to Ti

2011-04-19 Thread Martin Andersson
PhD stdn. Arles V. Gil Rebaza > Instituto de F?sica de La Plata > Argentina > > > ___ > 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/20110419/35314f73/attachment-0001.htm

[Pw_forum] Shirley interpolation

2011-04-19 Thread David Strubbe
Mingxing, Check out David's page about the code at http://shirley.lbl.gov/ David Strubbe UC Berkeley On Mon, Apr 18, 2011 at 11:34 PM, Mingxing Chen wrote: > Dear all, > > As stated in PRB 80, 235126 (2009) by David Prendergast, the Shirley's > interpolation scheme has been implemented as a

[Pw_forum] new bfgs: strange behavior doing vc-relax

2011-04-19 Thread Максим Попов
Dear Prof. Marks, I've sent the whole output file to your private e-mail as you suggested. Here I just put the result of grep command: CVS version: !total energy =-242.65271405 Ry number of bfgs steps= 0 !total energy =-242.66331605 Ry

[Pw_forum] Graphene band structure

2011-04-19 Thread Mahdi Faqieh nasiri
Dear all, I'm trying to draw Graphene band structure. i do "calculation= "scf" "bands'" and a define a K-path. Then execute bands.x. and plotband.x. but the graph in M-K is?Completely?different??with TB graph. please take a look to this files. Mahdi Faghih nasiri MSC, Guilan University, Rasht,

[Pw_forum] Prolems with tetrahedra method

2011-04-19 Thread yumin qian
Yes, I tried this, it seems goos well. This is very strange. 2011/4/18 Eyvaz Isaev > >occupations='tetrahedra', > > Have you changed this to "smearing" and related keywords? > > Eyvaz. > > -- > *From:* yumin qian > *To:* PWSCF Forum > *Sent:* Mon, April 18,