[Pw_forum] vdW functional not implemented for spin polarized runs

2011-04-27 Thread WANG Wei
+ Vei WANG Kawazoe's Lab Institute for Materials Research (IMR), Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan Phone: +81-022-215-2057 Fax: +81-022-215-2052 +-+ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/27aeb746/attachment-0001.htm

[Pw_forum] phonon dispersion

2011-04-27 Thread 昶棘汐
-- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/fe040b60/attachment.htm

[Pw_forum] phonon dispersion

2011-04-27 Thread Nicola Marzari
On 4/27/11 2:21 AM, ??? wrote: > Dear all > I want to calculate the phonon dispersion of B12 at the first Brillouin > Zone . i don't know which program should I use ? Please give me some > advice . And if it's possible ,please give me a example ? > > thanks in advance . > Tanyci > Nankai

[Pw_forum] phonon dispersion

2011-04-27 Thread Eric Germaneau
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/20110427/1812a2fd/attachment.htm

[Pw_forum] How to choose the supercell ? (cao tengfei)

2011-04-27 Thread 曹腾飞
-- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/8f5ead4a/attachment.htm

[Pw_forum] How to choose the supercell ? (cao tengfei)

2011-04-27 Thread Giovani Faccin
Dear ???, One possibility that comes to my mind is to proceed as follows: 1 - First make a few supercells of pure graphene, each with a different size, all without the hydrogen atom, and evaluate their total energies per atom and/or bands, in order to make sure that the cell you'll use on step 2

[Pw_forum] vdW functional not implemented for spin polarized runs

2011-04-27 Thread Duy Le
-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli wrote: > Dear ?WANG Wei > ? the vdw-DF functional form is not defined for spin

[Pw_forum] vdW functional not implemented for spin polarized runs

2011-04-27 Thread WANG Wei
--- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/f5144fd1/attachment.htm

[Pw_forum] Doubt in band structure output

2011-04-27 Thread Padmaja Patnaik
-- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/d5f86d6b/attachment.htm

[Pw_forum] dos vs. pdos.tot

2011-04-27 Thread Mehrnoosh Hazrati
uot;""""""""""""""""""""""" * Mehrnoosh Kh. Hazrati Master Student of Computational Physical Chemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/9180a816/attachment.htm

[Pw_forum] vdW functional not implemented for spin polarized runs

2011-04-27 Thread Stefano de Gironcoli
olarized vdW-DF has been implemented in GPAW. >>> stefano >>> >>> > > > ___ > 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/20110427/25b46a68/attachment.htm

[Pw_forum] Another doubt in band plot

2011-04-27 Thread shu xu
Dept of Physics > IIT Bombay > Mumbai, India > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... U

[Pw_forum] dos vs. pdos.tot

2011-04-27 Thread Masoud Nahali
w.democritos.it/pipermail/pw_forum/attachments/20110427/ea272a3d/attachment.htm

[Pw_forum] spin polarised STM

2011-04-27 Thread Guido Fratesi
Dear Madhura, > 1. While calculating STM image, is sum taken over both the spin > channels? Because there is no option for spin resolved calculations, > and in the subroutine I was not able to find where sum is done.? Yes it is. The sum is taken over all k-points, regardless of the spin this

[Pw_forum] vdW functional not implemented for spin polarized runs

2011-04-27 Thread Duy Le
-- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli wrote: > the vdW energy depends on the local polarizability of the electron gas

[Pw_forum] Drawing the DOS

2011-04-27 Thread Giovanni Cantele
tact: 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... URL: http://www.democritos.it/pipermail/pw_f

[Pw_forum] Drawing the DOS

2011-04-27 Thread isaac motochi
> > If you have your output you can use either Xmgrace or gnuplot > > > Motochi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/1bdc7708/attachment.htm

[Pw_forum] Ultrasoft Pseudopotential of Eu

2011-04-27 Thread hanghui chen
you very much indeed. Hanghui Chen Department of Physics, Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/28188d40/attachment.htm

[Pw_forum] Error computing Cholesky

2011-04-27 Thread swapnil chandratre
org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Shruba Gangopadhyay > PhD candidate > Department of Chemistry, NanoScience Technology Center > 12424 Research Parkway, Suite 400 > University of Central Florida > Orlando, FL-32826 >

[Pw_forum] Ultrasoft Pseudopotential of Eu

2011-04-27 Thread Nicola Marzari
On 4/27/11 5:45 PM, hanghui chen wrote: > Dear PWscf community, > I am wondering if any one has succeeded in generating the > ultrasoft pseudopotential of Eu, using uspp-736. Now in the literature, > for most of the work that involves Eu, the calculation is done with VASP > where the

[Pw_forum] dos vs. pdos.tot

2011-04-27 Thread Mehrnoosh Hazrati
t;""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * Mehrnoosh Kh. Hazrati Master Student of Computational Physical Chemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/4a412d00/attachment.htm

[Pw_forum] Drawing the DOS

2011-04-27 Thread Mehrnoosh Hazrati
t;""""""""""""""""""""""""""""""""""""""""""""""""""" * Mehrnoosh Kh. Hazrati Master Student of Computational Physical Chemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/4d5da4da/attachment.htm

[Pw_forum] Ultrasoft Pseudopotential of Eu

2011-04-27 Thread Vo, Trinh (388C)
Dear Nicola, I am working on generating pseudo potentials for a few elements of Lanthanides too, but so far I am not successful yet (it is still bad). I appreciate if you could share with me your parameter input. Thank you very much in advance, Trinh On 4/27/11 10:30 AM, "Nicola Marzari"