point out QE to date cannot
accommodate spin and lattice interactions at the same time to incorporate
into a BCS model. The best I've been able to do was published in 2008 here
http://w2agz.com/Publications/Science%20
<http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/06%20
ience%20&%20Technology/IBM/46%20(1983)%20Bro
ken-Symmetry%20Band%20Structure%20of%20Ditetraethyltetraselenafulvalene-X%20
%5b(TMTSF)_2X%5d.pdf .
Regards,
Paul Grant
W2AGZ Technologies
www.w2agz.com
-Original Message-
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org]
Dear J. Pesic,
I understand your frustration, and Paolo's response is very cogent...the
Fortran "ones and zeroes" at k(q) near zero need to be tuned "a priori or a
posteriori" in either lambda.f90 and/or its output. I've dealt with this
issue over the years attempting to calculate the Eliashberg
intermittently for the past years, and the progress has
been slow. We are still working to improve the code and clear some problems; it
will be released in some form when we feel it is ready.
Matteo
On Sun, Jan 17, 2016 at 2:10 AM, W2AGZ wrote:
I just had a quick look at the source code
-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member/Manager Emeritus
Principal, W2AGZ Technologies
<mailto:w2...@w2agz.com> w2...@w2agz.com
<http://www.w2agz.com/> http://www.w2agz.com
___
Pw_forum mailing list
Pw_for
I, too, would like to know as well.
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of hushujun
Sent: Saturday, December 19, 2015 6:09 PM
To: pw_forum@pwscf.org
Subject: [Pw_forum] branch of DFT_plus_U_for_PH
Dear all Q-E developers and Spigafi,
I would li
ay be available in the ELK package, but
have not had the opportunity to check this out yet.
-Paul Grant
W2AGZ Technologies.
-Original Message-
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf
Of saswata halder
Sent: Thursday, September 24, 2015 11:59 AM
To:
ications/Opinion%20
<http://w2agz.com/Publications/Opinion%20&%20Commentary/W2AGZ/Nature/%282011
%29%20The%20great%20quantum%20conundrum,%20Nature%20476,%2037.pdf)>
&%20Commentary/W2AGZ/Nature/%282011%29%20The%20great%20quantum%20conundrum,%
20Nature%20476,%2037.pdf)).
Wouldn
ASA (2011-15)
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member/Manager Emeritus
Principal, W2AGZ Technologies
<mailto:w2...@w2agz.com> w2...@w2agz.com
<http://www.w2agz.com/> http://www.w2agz.com
---
Alberto, thanks very much for your response.
I've successfully downloaded, compiled and run several examples within the
gibbs2 package. Congrats and thanks to you and your colleagues for creating
this tool.
However...I have several further questions to pose, which I'll send you in a
separate e-m
Alberto, thanks for the pointer to gibbs2. I've heard anecdotally about the
package, and I will now indeed have a look. -Paul
-Original Message-
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Alberto Otero de la Roza
Sent: Thursday, November 27, 2014 9:
San Antonio.
-Paul
-Original Message-
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Axel Kohlmeyer
Sent: Thursday, November 27, 2014 6:24 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort
On Wed, Nov 26, 2014 at 11:27 PM
To the Community:
I believe I may have raised this question in the far distant past.
It appears that under QE-5.1.1, it is still necessary to compile the source
code within QHA using ifort. Are any in the QE community aware of a QHA
package compile-able with gfortran, or object code result
apologize
if this issue has been addressed on multiple occasions throughout the Forum.
Regards to All,
Paul Grant
www.w2agz.com
w2agz at w2agz.com
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cf.org] On
Behalf Of Paolo Giannozzi
Sent: Thursday, July 24, 2014 1:56 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] espresso-4.0.3 Compilation Issues
On Thu, 2014-07-24 at 13:18 -0700, W2AGZ wrote:
> ALLOCATE( upf%nn(upf%nwfc), upf%nn(upf%nwfc), &
>
> Error: Allocate-object a
tory `/home/pmpgrant/Desktop/espresso-4.0.3/Modules'
make: *** [mods] Error 2
pmpgrant at w2agz-hp9280:~/Desktop/espresso-4.0.3$ ^C
pmpgrant at w2agz-hp9280:~/Desktop/espresso-4.0.3$
Once more, as far as I can tell, all the packages (gfortran, lapack, etc.)
are available. Sounds like som
ysics, United Kingdom
Staff Associate, Jet Propulsion Laboratory, NASA (2011)
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member/Manager Emeritus
Principal, W2AGZ Technologies
<mailto:w2agz at w2agz.com> w2agz at w2agz.
file (home directory)./_ph0/job.save not found ("job" is a pseudonym)
However _ph0/job.phsave does exist (full of .xml files) as does job.save in
the home directory. Should I try copying job.save to the _ph0 directory?
BTW, I'm running QE 4.3.2.
Thanks, -Paul Grant
It's curious that the la2F option as input in &system namelist to pw.x is
not addressed in the most recent input_pw.html guide at
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html.
-Paul Grant
www.w2agz.com
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A few days ago, I stumbled across a fascinating QE tutorial, probably dating
from 2005, addressing several varieties of phonon-related calculations. Go
to http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html.
You'll recognize the author. I was especially interested in the e-p calc
ithin
the QE package, any advice as to how to proceed?
Thanks,
Paul Grant
W2AGZ Technologies
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times known as SI. I've poured through the source code of
chdens.f, but get lost trying to guess the pneumonic of each variable.
Seriously, I'm writing up a paper comparing the distribution of charge in
various (n,m) carbon nanotubes, and want to avoid dumb errors.
Thanks,
Paul
re status due to previous errors
make[1]: *** [uncompress-neb] Error 2
make[1]: Leaving directory `/home/pmpgrant/Desktop/espresso-5.0.1/install'
make: *** [neb] Error 2
Paul Grant, W2AGZ Technologies
IBM Research Staff Member Emeritus
Staff Associate, JPL/NASA/CalTech
--
s
seem to work OK in pw.x, whatever the unit cell symmetry may be, and yield
expected results.
-Paul Grant, W2AGZ Technologies, JPL/CalTech
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Thanks, -Paul
Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate
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must not fool yourself, and you
are the easiest person to fool." Erase the past...and least what's
temporary!
-Paul
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of W2AGZ
Sent: Saturday, January 14, 2012 11:27 AM
To: &#x
-Paul
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Saturday, January 14, 2012 7:47 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] ph.x, q2r.x and low symmetries
On Jan 14, 2012, at 7:59 , W2AGZ wrote:
> I&#
To The Community:
A question/issue(maybe) re interaction between electron-phonon calculation
output from ph.x and subsequent following calculation of force constants
using q2r.x for low symmetry lattices. I'm attempting an e-p exercise on a
low symmetry, two light element, crystal (ibrav=12, m
invoked from within
".gui0.shellchildsite.menubar.menubar.file.menu.openinp invoke active"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke active]"
(procedure "tk::MenuInvoke" line 50)
invoked from within
"tk
Physical Society
Fellow, Institute of Physics, United Kingdom
Staff Associate, Jet Propulsion Laboratory, NASA (2011)
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
Principal, W2AGZ Technologies
<mailto:w2agz at w2
ty
Fellow, Institute of Physics, United Kingdom
Staff Associate, Jet Propulsion Laboratory, NASA (2011)
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
Principal, W2AGZ Technologies
<mailto:w2agz at w2agz.com> w2
, United Kingdom
Staff Associate, Jet Propulsion Laboratory, NASA (2011)
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
Principal, W2AGZ Technologies
<mailto:w2agz at w2agz.com> w2agz at w2agz.com
<http://www.
Thanks, Arles and Axel. I'll check out your suggestions.
Axel, maybe you should consider publishing a review of all tools available
for use on Quantum-Espresso ;-)
Cheers, -Paul
Paul Grant
W2AGZ Technologies (www.w2agz.com)
Staff Associate, JPL-NASA
-- next
e in an presentation format
such as Powerpoint or Impress?
-Paul Grant
W2AGZ Technologies (www.w2agz.com)
Staff Associate, JPL-NASA
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ished
(I am aware of Wierzboska's paper on Nb)?
Thanks, -Paul
Paul Grant
W2AGZ Technologies
Staff Associate, JPL-NASA
www.w2agz.com
w2agz at w2agz.com
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Just a wild suggestion...try the PP (attached) I constructed to better model
the valence of Cu in HTSC layered copper oxide peroskites...and also change
the orbital configuration of Cu in tabd.f90 to occ_loc = 9.d0.
Like I said...a wild suggestion. -Paul
-Original Message-
From: pw_forum
Paolo, can the QE 4.3 e-p suite handle "spin" yet, e.g., LDA+U? -Paul
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Thursday, May 05, 2011 10:55 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] electron-phonon inter
cify
ldisp =.false., not specify any nq1, nq2, nq3 and *after* the slash in the
ph.x input, specify the q points at which you want the calculations done.
Example 02 has ph.x calculate the phonon frequencies at X (and gamma) for
Fm-3d Si and C, and fcc Ni at X.
Hope it helps,
Miguel
On Sat, 5 Mar 2011 1
To All:
I'm running some exercises on electron-phonon interactions in narrow band
metal monolayers (actually tetragonal unit cells with "large" c/a
parameters...and think doped transition metal oxides). In this quasi-2D
system, several of the Fermi surfaces approach planarity (actually, "Fermi
To All:
I noted the thorough and extensive response by Nicola to the subject
question. Where were professors like him when I was a graduate student?
Speaking of which...
Many, many, many...years ago, while I was a PhD candidate in the group of
Harvey Brooks and Bill Paul at Harvard, a burning qu
,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
_
From: W2AGZ
To: pw_forum at pwscf.org
Sent: Fri, February 18,
To All (especially Eyvaz):
I would like to create a file for PlotPhon/Include to support general
monoclinic structures. Below is the Include file for orthorhombic as an
example "kick off:"
# Simple Orthorhombic lattice (X=b/a, Y=c/a)
1.0 0.0 0
0.0 XX0
0.0 0.0
To All Within the PWscf Community:
Yesterday I was honored to be invited to have lunch with Walter Kohn, one of
four in the company of Ted Geballe, Steve Kivelson and Mac Beasley of the
Applied Physics Faculty of Stanford. I believe the QE community would enjoy
knowing that Walter, at age 88,
), Linkoping University,
Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
_
From: W2AGZ
To: pw_forum at pwscf.org
Sent: Tue, January 11, 2011 9:28:29 PM
Subject: [Pw_forum] PlotPhon Problem
I have successfully run all four examples supplied in the PlotPhon
directory, including some I set up myself.
However, on attempting to process a simple orthorhombic *.fc file, the
following occurred:
Plot Phonon Dispersion Relations
Eyvaz Isaev
IFM, Linkoping University, Sweden
Moscow S
force constants?"
OK...Otro vez, Feliz Anyo Nuevo a los Todos y mucho mas in el Futuro.
- Paul Grant
- Senior Life Fellow, American Physical Society
- w2agz at w2agz.com
- www.w2agz.com
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This question may have already been addressed on the Forum, but what
happened to nelec in namelist &system in 4.2.1? It appears to now be
defaulted to the number/occupation values of the valence orbitals within the
particular pseudopotentials chosen. How do I overide this default and
create some
ocritos.it/pipermail/pw_forum/2010-December/018852.html
On the other hand, backing off to 3.2.3 always works! :-)
Regards, -Paul
http://www.w2agz.com
w2agz at w2agz.com
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Eyvaz Isaev
Sent: Saturday, D
Eyvaz, I still get gfortran errors in QE-4.2.1 after "re-making" the changes
you sent last August. See below:
running pw.x as: /home/pmpgrant/espresso-4.2.1/bin/pw.x
running ph.x as: /home/pmpgrant/espresso-4.2.1/bin/ph.x
running q2r.x as: /home/pmpgrant/espresso-4.2.1/bin/q2r.x
2010, at 8:33 , W2AGZ wrote:
> "replace q_real by q_real_space." Is this the fix?
>
no. This is the fix for a very specific case, and the only one I remember in
which an error was issued by iotk for a good reason (i.e. a variable was
written with one name and read with another)
While trying to run an electron-phonon calculation (PH) on my Ubuntu 8.04
box within QE 4.0 (a very stable configuration), I get the following
immediately after start-up:
# FR
] Example 12 (W2AGZ)
-- Forwarded message --
From: meysam pazoki
Date: Sun, Nov 14, 2010 at 1:42 PM
Subject: Re: Example 12 (W2AGZ)
To: pw_forum at pwscf.org
Dear Paul
I see this message.use ifort instead of gfortran.
follow this link to install ifortran in ubuntu:
http
I'm sure several in the QE community have seen Helmut Eschrig's recent paper
in PRB followed by Emil Prodan's Viewpoint commentary in Physics. Both can
be found at http://physics.aps.org/viewpoint-for/10.1103/PhysRevB.82.205120.
On the face of it, Eschrig's conclusions appear to be good news for D
To All...
Running example 12 from QE 4.2.1 within an Ubuntu 10.04.1 distro results in
the following abend messages:
h/APS
%20March%202009%20Talk%20II.pdf
Nicola, can we expect to hear from you later this month at Fall MRS?
- Paul Grant
w2agz at w2agz.com
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Nicola Marzari
Sent: Tuesday, November 02, 2010 3:53
. Any problem, please contact me.
Bests,
Eyvaz.
_
From: w2agz
To: PWSCF Forum
Sent: Mon, August 30, 2010 3:30:16 AM
Subject: Re: [Pw_forum] Example07
Eyvaz, thanks for getting back. Good to hear from you again. -Paul
From: Eyvaz Isaev <mailto:eyvaz_is...@yahoo.com>
.com
From: w2agz
To: pw_forum at pwscf.org
Sent: Sun, August 29, 2010 11:48:45 PM
Subject: [Pw_forum] Example07
To All QE Gurus:
A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both
on my trusty old linux box, and new Win 7
Many thanks to Emine Kucukbenli, who just pointed me to the right page on the
forum website.
From: w2agz
Sent: Sunday, August 29, 2010 2:58 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] PW_forum registration woes
I recently underwent a major change/reassignment of my e-mail servers, and
tten my userid...it used to be Paul M. Grant,
but it seems to have recently been changed to w2agz...and also my password!
Perhaps someone on the QE administration team can help me out.
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To All QE Gurus:
A few days ago, I downloaded de-tared, configured and made espresso-4.2.1, both
on my trusty old linux box, and new Win 7 one running VirtualBox. On the
former I use an old Kubuntu 7-something and the latter the most recent release,
10-something. Both use bash shell scripting
d you
> more info... and possibly post the pseudos on the web...
> Beware however that in order to obtain even qualitatively sensible
> results with Ce (and I guess also with Pr) DFT+U or a similarly
> self-interaction corrected scheme is mandatory.
> best regards,
>
Best of luck!
Derek
Derek Stewart, Ph. D.
Senior Research Associate
** New Webpage **
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856
On 8/25/2010 5:31 PM, w2agz wrote:
Ciao Tutti (esp
Ciao Tutti (especially Paolo, Mateo etc.),
OK, I've been away for a while, busy with energy issues and trying to
understand why Alex Mueller may have been on the right track wrt to explaining
why high temperature superconductivity manifests in the copper oxide
perovskites. PW_FORUM is not t
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