[Pw_forum] GW tutorial

2010-07-06 Thread hanghui chen
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[Pw_forum] GWW of bulk silicon

2010-07-06 Thread shudong wang
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[Pw_forum] Zone centre phonons in ZrO2 ?

2010-07-06 Thread sonu kumar
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[Pw_forum] Zone centre phonons in ZrO2 ?

2010-07-06 Thread sonu kumar
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

2010-07-06 Thread Huiqun Zhou
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 des

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

2010-07-06 Thread Duy Le
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 , Ja

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

2010-07-06 Thread Janesko, Benjamin
> 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. > --- > P

[Pw_forum] Zone centre phonons in ZrO2 ?

2010-07-06 Thread sonu kumar
I need your comments over this. Thanks!! With Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology 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/20100706/80f3f35d/attachment.htm

[Pw_forum] LDA+U character

2010-07-06 Thread Matteo Cococcioni
Hi Ali, it's difficult to predict what is going to happen during the calculation. Maybe with a finite U the system prefers to occupy a state that was originally empty and viceversa. or this could be a local minimum. There are few things you could try: 1) start the LDA+U run from an LDA one (e.

[Pw_forum] Zone centre phonons in ZrO2 ?

2010-07-06 Thread Paolo Giannozzi
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, 33100

[Pw_forum] Is the Graphite surface flat ?

2010-07-06 Thread Giuseppe Mattioli
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 > appears

[Pw_forum] Is the Graphite surface flat ?

2010-07-06 Thread Nicola Marzari
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 compared

[Pw_forum] Distributing phonon calculations to different machines

2010-07-06 Thread Huiqun Zhou
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[Pw_forum] Total magnetization and local magnetic moment

2010-07-06 Thread Gabriele Sclauzero
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[Pw_forum] How to compute polarization in the (111) direction?

2010-07-06 Thread Lim Chiang Huay, Freda
he intended 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/attachmen

[Pw_forum] Distributing phonon calculations to different machines

2010-07-06 Thread Huiqun Zhou
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[Pw_forum] LDA+U character

2010-07-06 Thread ali kazempour
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[Pw_forum] Is the Graphite surface flat ?

2010-07-06 Thread Masoud Nahali
9179 Many Thanks Masoud Nahali Sharif University of Technology _ 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

2010-07-06 Thread Dal Corso Andrea
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' ./${system}

[Pw_forum] Is the Graphite surface flate?

2010-07-06 Thread Dal Corso Andrea
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 ripple

[Pw_forum] Is the Graphite surface flate?

2010-07-06 Thread Gabriele Sclauzero
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[Pw_forum] How to compute polarization in the (111) direction?

2010-07-06 Thread Gabriele Sclauzero
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[Pw_forum] Total magnetization and local magnetic moment

2010-07-06 Thread Padmaja Patnaik
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[Pw_forum] Is the Graphite surface flate?

2010-07-06 Thread Giuseppe Mattioli
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 Nahali

[Pw_forum] Um convite especial

2010-07-06 Thread Álvaro Santos Alves
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