University
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ology
Delhi-110016, India
web:-http://www.iitd.ac.in/
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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
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
> 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
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/
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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.
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
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
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
---
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, CH-1015 Lausanne
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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.
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9179
Many Thanks
Masoud Nahali
Sharif
University of Technology
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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}
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
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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
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