Re: [QE-users] Electron-phonon with Hubbard U is not supported

o 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(2008)%20 Electronic

Re: [Pw_forum] Physics of Anderson Localization

%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] On Be

Re: [Pw_forum] electron-phonon calculation problem

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

Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0

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 <w2...@w2agz.com> wrote: I just had a quic

[Pw_forum] LDA+U+Phonons in QE 5.3.0

) 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_forum@pw

Re: [Pw_forum] branch of DFT_plus_U_for_PH

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

Re: [Pw_forum] Application of LDA+U in phonon calculations.

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: PWSCF

[Pw_forum] LDA+U+Phonons

ons/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't it be

Re: [Pw_forum] optical properties

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 -Ori

Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

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

Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

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

Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

io. -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,

[Pw_forum] QHA Compile: Using gfortran instead of ifort

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

[Pw_forum] QHA and gfortran

if this issue has been addressed on multiple occasions throughout the Forum. Regards to All, Paul Grant www.w2agz.com w2agz at w2agz.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140806/ac4f8897

[Pw_forum] espresso-4.0.3 Compilation Issues

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 at (1) also

[Pw_forum] espresso-4.0.3 Compilation Issues

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 some biz

[Pw_forum] Problem with el-ph calculation: lambda.x run

, 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.com

[Pw_forum] Error trying to recover aborted ph.x run

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 W2A

[Pw_forum] la2F

It's curious that the la2F option as input in 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 -- next part -- An HTML attachment was scrubbed...

[Pw_forum] Advanced Linear Response (Especially Phonons)

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

[Pw_forum] Pseudopotentials for Praseodymium

advice as to how to proceed? Thanks, Paul Grant W2AGZ Technologies -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/a2a2b1c6/attachment.html

[Pw_forum] Units of Charge Density Surfaces Prepared by pp.x as xsf Input to XCrySDen

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 Grant W2AGZ Technologies Associat

[Pw_forum] QE 5.0 Release Confusion

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 -- ne

[Pw_forum] Mysterious Matdyn Messages - More

w.x, whatever the unit cell symmetry may be, and yield expected results. -Paul Grant, W2AGZ Technologies, JPL/CalTech -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120127/0fb9e218/attachment-0001.htm

[Pw_forum] Mysterious Matdyn Message(s)

Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/4c06f638/attachment-0001.htm

[Pw_forum] ph.x, q2r.x and low symmetries

you 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: 'PWSCF Fo

[Pw_forum] ph.x, q2r.x and low symmetries

-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'm gett

[Pw_forum] ph.x, q2r.x and low symmetries

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,

[Pw_forum] PWgui Locate Error

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

[Pw_forum] PlotPhon Questions...Again

ical 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 w2agz.c

[Pw_forum] Segmentation Faults - Running QE-4.3.2 under Kubutu 11.10 within Latest Oracle Virtualbox

, 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> w2agz at w2a

[Pw_forum] PlotPhon Examples

, 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.

[Pw_forum] XCrysDen & Animation Capture

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 part

[Pw_forum] XCrysDen & Animation Capture

e in an presentation format such as Powerpoint or Impress? -Paul Grant W2AGZ Technologies (www.w2agz.com) Staff Associate, JPL-NASA -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2005/d8b19bb5/attachment.htm

[Pw_forum] Example07

ublished (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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachmen

[Pw_forum] Problem with pseudopotential

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] electron-phonon interaction in QE 4.3

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

[Pw_forum] ph.x and Nesting Fermi Surfaces

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 18:08:30 -0800 "

[Pw_forum] ph.x and Nesting Fermi Surfaces

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,

[Pw_forum] Semicore states and Spin-orbit coupling

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

[Pw_forum] ibrav=12

, 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 <w2...@w2agz.com> To: pw_forum at pwscf.org

[Pw_forum] ibrav=12

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

[Pw_forum] Lunch Yesterday with Walter Kohn

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,

[Pw_forum] PlotPhon Problems

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

[Pw_forum] PlotPhon Questions

o 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it

[Pw_forum] nelec

This question may have already been addressed on the Forum, but what happened to nelec in namelist 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

[Pw_forum] example07...again

/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, December 11

[Pw_forum] example07...again

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

[Pw_forum] iotk error - again

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: #

[Pw_forum] Example 12 (W2AGZ)

] Example 12 (W2AGZ) -- Forwarded message -- From: meysam pazoki <meysam.paz...@gmail.com> 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 if

[Pw_forum] T>0 DFT

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

[Pw_forum] Example 12

To All... Running example 12 from QE 4.2.1 within an Ubuntu 10.04.1 distro results in the following abend messages:

[Pw_forum] distributed computing

%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 AM

[Pw_forum] PW_forum registration woes

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. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachment

[Pw_forum] Praseodymium Pseudopotential(s)

He can send 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, >

[Pw_forum] Praseodymium Pseudopotential(s)

ck! 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 (especially Pa

[Pw_forum] Praseodymium Pseudopotential(s)

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