On Mon, 2009-03-30 at 21:59 +0800, lfhuang wrote:
> Any original papers or good papers on the parameter "use_masses" ?
There is no paper on use_masses (as far as I know).
Normaly one does not need to use use_masses.
This parameter was added out of experience with some systems for the quick-min
N
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issp.ac.cn (website of our institute)
==
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piotrek at vega.umcs.lublin.pl wrote:
> pw.x si.scf.out
> [...] no output in si.scf.out
1) if you compiled for parallel execution, try
pw.x -inp si.scf.in
2) if you didn't, or if the above doesn't work,
your f90 compiler is crappy
P.
--
Paolo Giannozzi, Democritos and University of Udine,
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Eric Landry wrote:
> I'd like to use the force constants as input to a code I wrote that
> calculates the thermal boundary resistance of semiconductor interfaces.
ok, that's a sufficient reason to invest a few seconds searching for
the answer. The "search" facility of the mailing list is unfortun
Dear Espresso Users,
I am beginner with espresso and I have some preliminary problems.
I compiled espresso with all options (make all) and try to run
test jobs from tutorial:
HANDS-ON TUTORIAL OF QUANTUM-ESPRESSO/PWSCF - Simple examples
that is: pw.x si.scf.out
( I changed PSEUDO and OUTPU
Eric Landry wrote:
> I'm trying to understand the format of the file containing
> the real space force constants output from the q2r.x program
why?
--
Paolo Giannozzi, Democritos and University of Udine, Italy
On Mon, 2009-03-30 at 07:16 -0700, Ali Tavana wrote:
>omega( 10 - 10) =190.8 [cm-1] --> B_u
> omega( 11 - 11) =197.8 [cm-1] --> ?
> omega( 11 - 11) =197.8 [cm-1] --> B_g
> omega( 11 - 11) =197.8 [cm-1] --> ?
> omega( 11 - 11) =
)
==
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Ali Tavana wrote:
> I have tried [...] I also tried [...] I have rechecked [...]
...but you haven't searched the mailing list archive for
this message, that has been discussed approx. 36000 time;
nor have you read the README file in example/example07/ :
The dense grid must contain all k and
Abdulrafiu RAJI wrote:
> Dear users,
>
> I have just downloaded QE v4.0.4. After successful compilation on my AMD
> dual- processor, I tried to run some examples in the code. But each time I do
> this, the following error messages are reported, and this is case of may
> examples that I have trie
Abdulrafiu RAJI wrote:
> Dear users,
>
> I have just downloaded QE v4.0.4. After successful compilation on my AMD
> dual- processor, I tried to run some examples in the code. But each time I do
> this, the following error messages are reported, and this is case of may
> examples that I have t
Dear Prasenjit,
you can find at this address
(www.democritos.it/~fabris/Ce4_ps_f1d1-pbe-rc1.0.uspp.UPF)
a PBE pseudopotential for Ce we have used in our recent studies of
ceria. Please note that I have tested the pseudo on the properties of
CeO2-based materials only. As you know, in gen
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(O)
+39 3807528672 (M)
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Dear users,
I have just downloaded QE v4.0.4. After successful compilation on my AMD dual-
processor, I tried to run some examples in the code. But each time I do this,
the following error messages are reported, and this is case of may examples
that I have tried :
running cp.x as: mpirun -np 2
Dear Dr. Giannozzi,
Thanks for your reply. I set the prefix properly from
scf to PP calculation. When I wrote you earlier I just wanted to write
the namelist and parameters I used for my calculations. Sorry for the
inconvenience.
So could you please tell me how can I make the pos
Paolo,
Perfect! Thanks a lot.
Eric
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Monday, March 30, 2009 12:46 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] interpretation of the file containing the real space
f
Paolo,
I'd like to use the force constants as input to a code I wrote that
calculates the thermal boundary resistance of semiconductor interfaces.
Right now, my code uses interatomic potentials to describe the atomic
interactions and I'd like to get away from that.
Eric
-Original Message---
...
URL:
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On Mon, 30 Mar 2009 08:14:37 +0200, Lorenzo Paulatto
wrote:
> I think it only happens if occupation is 'fixed' or from' input.
Somthing I forgot: if you use fixed occupation you have to specify nbnd to
*more* than half the number of electrons; otherwise the code has no way to
compute the LUMO!
On Mon, 2009-03-30 at 11:32 +0200, Tone Kokalj wrote:
> On Mon, 2009-03-30 at 09:21 +, Djani Ait Aissa Hania wrote:
> >
> > dear all,
> > after the relaxation of my structure, I noticed the position of one
> > oxygens atom along the z-direction became greater than celldm(3) wich
> > is physic
On Mon, 2009-03-30 at 09:21 +, Djani Ait Aissa Hania wrote:
>
> dear all,
> after the relaxation of my structure, I noticed the position of one
> oxygens atom along the z-direction became greater than celldm(3) wich
> is physically impossible.
> celldm(3)=2.992
> O(0.2981 0.7355 2.9597) =>
On Mon, 30 Mar 2009 11:21:17 +0200, Djani Ait Aissa Hania wrote:
>
>
> dear all,
> after the relaxationof my structure, I noticed the position of one
> oxygens atom along the z-direction became greater than celldm(3) wich
> is physically impossible.
Dear Djani,
don't worry. Your system is co
Dear users,
I'm trying to understand the format of the file containing the real space
force constants output from the q2r.x program. Here is a selection of the
output file for calculation of Si using a (444) grid:
4 4 4
1 1 1 1
1 1 1 2.71632979375E-01
2 1 1 -3.79717062500E-03
Dear Hanghui,
the present version of pw.x does not support yet the calculation
of stress in the presence of an electric field with ultrasoft
pseudopotentials, but only with normconserving
pseudopotentials
> If I turn on a 'sawtooth' potential, the code explicitly warns that
> "Presently stress n
sp.ac.cn> (website of our
> institute)
> ==
> <http://www.issp.ac.cn>
>
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> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
>
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PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
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O??? 0.385241009?? 0.709167557?? 1.518719481
O??? 0.385241009?? 0.284832443?? 1.473280519
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On Sab, Marzo 28, 2009 20:42, ?lvaro Alves wrote:
> Hello users. How to calculate the HUMO and LUMO in molecular systems in
> PWscf?
Dear Alvaro,
the definition of homo and lumo only makes sense under certain conditions;
if those conditions are respected pw.x will print homo and lumo energy
jus
Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn(website of our institute)
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