[Pw_forum] GW tutorial

University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/8e3bdb3e/attachment.htm

[Pw_forum] GWW of bulk silicon

-- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/8d382608/attachment.htm

[Pw_forum] Zone centre phonons in ZrO2 ?

/www.democritos.it/pipermail/pw_forum/attachments/20100706/71b2c439/attachment.htm

[Pw_forum] Zone centre phonons in ZrO2 ?

ology Delhi-110016, India web:-http://www.iitd.ac.in/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/a19ba84d/attachment.htm

[Pw_forum] Distributing phonon calculations todifferent machines

Thanks, Andrea. As indicated in the script below, I have copied all files and directories created by pw.x run. if test ! -d $TMP_DIR/${system}/q${i} ; then mkdir $TMP_DIR/${system}/q${i} cp -r $TMP_DIR/${system}/${system}.* $TMP_DIR/${system}/q${i} fi BTW, could you please

[Pw_forum] Cannot reproduce standard CO/Au(111) adsorption energy

How did you evaluate energy of a CO molecule? -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Jul 6, 2010 at 4:45 PM, Janesko, Benjamin wrote: >> On Jun 25, 2010, at 19:34 ,

[Pw_forum] Cannot reproduce standard CO/Au(111) adsorption energy

> On Jun 25, 2010, at 19:34 , Janesko, Benjamin wrote: > > > Everything looks reasonable in XCrysDen > > and what is the C-Au or O-Au distance? it seems to me that the CO > molecule is very far away from the gold surface. If so, it is normal to > find very small binding energies > > P. > --- >

[Pw_forum] Zone centre phonons in ZrO2 ?

//www.iitd.ac.in/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/80f3f35d/attachment.htm

[Pw_forum] Zone centre phonons in ZrO2 ?

On Jul 6, 2010, at 12:13 , sonu kumar wrote: > I am not able to make the accoustical mode=0 cm-1. nor is anybody else: http://www.quantum-espresso.org/user_guide/ node61.html#SECTION000128020 P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208,

[Pw_forum] Is the Graphite surface flat ?

Dear Masoud > this pseudopotential reproduces the experimental cell > parameter of the bulk correctly and exactly. the predicted cell parameter > in z-direction (c) by the other pseudopotentials is not so exact and > sometimes, a difference about 1 angstrom compared to experimental value >

[Pw_forum] Is the Graphite surface flat ?

Masoud Nahali wrote: > > *to D. C. Andera: *this pseudopotential reproduces the experimental > cell parameter of the bulk correctly and exactly. the predicted cell > parameter in z-direction (c) by the other pseudopotentials is not so > exact and sometimes, a difference about 1 angstrom

[Pw_forum] Distributing phonon calculations to different machines

ww.democritos.it/pipermail/pw_forum/attachments/20100706/288515c4/attachment-0001.htm

[Pw_forum] How to compute polarization in the (111) direction?

tended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20

[Pw_forum] Distributing phonon calculations to different machines

/attachments/20100706/b542d4e8/attachment.htm

[Pw_forum] Is the Graphite surface flat ?

_ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/9e12510e/attachment-0001.htm

[Pw_forum] Distributing phonon calculations to different machines

On Tue, 2010-07-06 at 12:13 +0800, Huiqun Zhou wrote: > Sorry, I sent an unfinished message. > > When using _ph0{prefix}.phsave, I got the error message shown in the > previous > message. > > Here is the snippet of my script for distributing lsf tasks: > > .. > nq=`sed -n '2p'

[Pw_forum] Is the Graphite surface flate?

On Mon, 2010-07-05 at 18:19 +, Masoud Nahali wrote: > Dear Quantum Espresso users > > I optimized the graphite bulk and the layers were completely flat. But > when I try to "relax" the graphite surface (slab 2*2 with 3 monolayer) > with 10 angstrom vacuum all the layers become extremely

[Pw_forum] Total magnetization and local magnetic moment

tm -- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 37, Issue 11 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/d0221d9f/attachment.htm

[Pw_forum] Is the Graphite surface flate?

Dear Masoud apart from the pseudo problem issued by Andrea, you could try the keyword london=.true. It adds a Van der Waals contribution to total energy and it is likely to improve the interlayer interactions in your system. Hope this helps Giuseppe On Monday 05 July 2010 20:19:19 Masoud

[Pw_forum] Um convite especial

Facebook, Inc. P.O. Box 10005, Palo Alto, CA 94303 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/1aa943be/attachment-0001.htm