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

[W2AGZ]

Dear Iurii,

Paul Grant here. Not sure if we've met during my many planetary travels over
my long careers at IBM and EPRI.  Please go to www.w2agz.com .  I was taught
"molecular structure computational methods" by two of its pioneers Frank
Herman and Enrico Clementi while I was at IBM.  When I became a manager, I
hired John Hubbard into my group (John and I filed two "trade secrets" which
I'm not allowed to disclose yet!). 

To the point, I enjoyed reading your arxiv paper.  I'm one of the "founders"
of the structure of the copper oxide perovskites which IBM internationally
patented back in April, 1987.  I immediately began calculations  of the
electron-phonon pair coupling which I continued for two decades, especially
using Quantum-Espresso, in the hope of being able to predict magnon-spin
pairing in the CuO perovskites.  However, as you 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(2008)%20
Electronic%20Properties%20of%20Cubic%20Rocksalt%20CuO,%20IOP-CS%20129,%20012
042%20(2008).pdf>
&%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Ro
cksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf .  Overall summaries can
be found at http://w2agz.com/Publications/Science%20
<http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/11%20(2017)%20
Superconducting%20Flucturations%20in%20One-dimensional%20Quasi-periodic%20%2
0Metallic%20Chains,%20(6-30-2017%20Submitted)%20QSMF-S-17-00033.pdf>
&%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20On
e-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submit
ted)%20QSMF-S-17-00033.pdf and the article following by Gulian, et al.
https://doi.org/10.1007/40509-017-0125-y .

Best and Keep in Touch,

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

Senior Member, IEEE

Member, MRS (1977-Present)

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (2011-18)

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


 

From: users [mailto:users-boun...@lists.quantum-espresso.org] On Behalf Of
Iurii TIMROV via users
Sent: Friday, July 30, 2021 12:49 AM
To: 526587466; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Electron-phonon with Hubbard U is not supported

 

Also, have a look at this paper: https://arxiv.org/pdf/2102.06840.pdf

 

Iurii

 

 

--
Dr. Iurii TIMROV
Senior Research Scientist

Theory and Simulation of Materials (THEOS)

Swiss Federal Institute of Technology Lausanne (EPFL)

CH-1015 Lausanne, Switzerland
+41 21 69 34 881

 <http://people.epfl.ch/265334> http://people.epfl.ch/265334

  _  

From: users  on behalf of
526587466 via users 
Sent: Friday, July 30, 2021 9:29:06 AM
To: QEforum
Subject: [QE-users] Electron-phonon with Hubbard U is not supported 

 

Dear Sir, 

 

When performing the electron-phonon coupling calculations by the GGA+U
methods, it prints the error "Electron-phonon with Hubbard U is not
supported".  So,  the QE6.6 does not support the DFT+U calculations for the
electron-phonon coupling calculations, right?

 

Thanks.

 

Best regards,

 

Roc

 

HTU

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Re: [Pw_forum] Physics of Anderson Localization

[W2AGZ]

Regarding Nicola's suggestion to map onto a tight binding Hamiltonian as a
starting point relevant parameters derived from a QE calculation and then
randomize for a subsequent quantum Monte Carlo estimate of Anderson
localization, have a look at the this paper
http://w2agz.com/Publications/Science%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
Behalf Of Nicola Marzari
Sent: Tuesday, December 13, 2016 9:45 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Physics of Anderson Localization

On 13/12/2016 18:39, Sitangshu Bhattacharya wrote:
> Dear QE people,
>
> Is there a way to study Anderson localization in say, 2D systems, using
QE?
> I want to see how the resistance behaves under dominant Anderson 
> localization.
>
> Regards,


I guess you could map the problem into a tight-binding hamiltonian, decide
how disorder influences that, and diagonalize?

nicola

--
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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Re: [Pw_forum] electron-phonon calculation problem

[W2AGZ]

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-McMillan strong
coupling superconductivity parameters in copper oxide perovskites.  Please
visit www.w2agz.com for relevant publications/presentations and references.
I've found some success combining algorithms and code from PWSCF, GIBBS2,
and ELK.

I visited and spoke at your institute in Belgade back in "the bad old days"
of the mid-1970s, and recall fondly the hospitality of the faculty and the
beauty of the contryside.

Best, -Paul

-Original Message-
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of yelena
Sent: Thursday, April 14, 2016 6:49 AM
To: pw_forum@pwscf.org
Subject: [Pw_forum] electron-phonon calculation problem

Dear all,
I've been having problem with electron-phonon calculation. I keep having
negative phonon frequency in gamma point, -0.7, nowhere else, (so it is
not "real" instability, but some numerical problem) but it keeps interfering
with my lambda.x calculation and all i get is NAN for alpha2F and so on. So
is there any trick to avoid it? This is clearly numerical issue, because
other modes are positive and phonon dispersion looks as it should be and
there is no any instability. Can I somewhere manually change that -, maybe?
I've tried to increase tr2_ph (and decrease it, also) but it keeps happening
just the same. And tried larger k and q grid. Still the same.

Best Regards,
PhD Student J.Pesic
Center for Solid State Physics,
Institute of Physics Belgrade, Serbia


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

[W2AGZ]

Matteo, thanks for getting back.  If there’s any “simple” chore I might be able 
to help with, let me know.  Hope to see you at APS March Baltimore upcoming.

 

Ciao, -Paul

 

From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf 
Of Matteo Cococcioni
Sent: Thursday, January 21, 2016 11:08 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0

 

Dear Paul,

 

yes, the implementation that allows DFPT calculations from a DFT+U ground state 
is quite substantial (especially with US PPs). Unfortunately, we could only 
work on this project 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, phq.readin.f90 in QE release 5.3.0, 
and see that support of lda_plus_u is still not supported for the calculation 
of electron-phonon interactions in Hubbard manifolds.  It’s been a number of 
years since this issue was originally posted on pw_forum.  Is their a 
particular problem within the QE formalism, maybe in the basis set resulting 
from a Hubbard calculation, that would make this extremely difficult…or 
impossible…to implement?   What source code routines would need 
modification/replacement?

 

Thanks, -Paul  

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (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

 


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[Pw_forum] LDA+U+Phonons in QE 5.3.0

[W2AGZ]

I just had a quick look at the source code, phq.readin.f90 in QE release
5.3.0, and see that support of lda_plus_u is still not supported for the
calculation of electron-phonon interactions in Hubbard manifolds.  It's been
a number of years since this issue was originally posted on pw_forum.  Is
their a particular problem within the QE formalism, maybe in the basis set
resulting from a Hubbard calculation, that would make this extremely
difficult.or impossible.to implement?   What source code routines would need
modification/replacement?

 

Thanks, -Paul  

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (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

 

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Re: [Pw_forum] branch of DFT_plus_U_for_PH

[W2AGZ]

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 like to know if the branch of DFT_plus_U_for_PH is available?

 

I have downloaded the cvs version, but still got the error message:

 

%%

 Error in routine phq_readin (1):

 The phonon code with LDA+U is not yet available

 

%%

 

Regards

 

Shujun Hu

 

 

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

[W2AGZ]

Hi Saswata,

WRT your question 2, I have posted on the forum for several years pointing out 
the lack of a tool to calculate e-p interaction in the context of LDA+U.  Such 
a tool is badly needed within QE and supporting response function packages such 
as Yambo.   I've been told the tool may 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 Forum
Subject: [Pw_forum] Application of LDA+U in phonon calculations.

Dear All,

At present I am trying to calculate the phonon modes of double perovskite 
Ba2SmTaO6 having a cubic Fm3m structure. The detailed input of the vc-relax 
file is provided below (and also attached alongwith).

 &CONTROL
calculation='vc-relax',
restart_mode='from_scratch',
prefix='BST'
pseudo_dir = '/home/saswata/espresso/potentials/',
outdir='./'
tstress=.true.
tprnfor=.true.
verbosity='high'
wf_collect=.true.
nstep=200
etot_conv_thr=1.0D-7
forc_conv_thr=1.0D-4
disk_io='default'
 /
 &SYSTEM
ibrav = 2, celldm(1) =16.0208, nat = 10, ntyp= 4,
ecutwfc = 80.0, ecutrho=800, occupations='smearing',
smearing='gaussian', degauss=0.02, nspin=2,
starting_magnetization(2)=0.4,
lda_plus_u=.true.,
Hubbard_U(2)=7.0,

 /
 &ELECTRONS
diagonalization='david',
mixing_mode='plain',
mixing_beta = 0.7D0
conv_thr =  1.0D-9
electron_maxstep=200
 /
&IONS
ion_dynamics='bfgs'
upscale=10D0
trust_radius_max=1.0D0
trust_radius_min=1.0D-5
trust_radius_ini=0.5D0
w_1=0.01D0
w_2=0.5D0
/
&CELL
cell_dynamics='bfgs',
press=0.0,
cell_factor=2.5D0,
press_conv_thr=0.2,
/
ATOMIC_SPECIES
 Ba  137.327Ba.pbe-mt_fhi.UPF
 Sm  150.360Sm.pbe-mt_fhi.UPF
 Ta  180.94788  Ta.pbe-mt_fhi.UPF
 O   15.9994 O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
 Ba 0.25  0.25  0.25
 Ba 0.75  0.75  0.75
 Sm 0.00  0.00  0.00
 Ta 0.50  0.50  0.50
 O  0.264 0.00  0.00
 O  0.736 0.00  0.00
 O  0.00  0.264 0.00
 O  0.00  0.736 0.00
 O  0.00  0.00  0.264
 O  0.00  0.00  0.736
K_POINTS automatic
4 4 4  1 1 1

  I specifically have two questions regarding the output of this calculation

1. The structural relaxation occurs but with a pressure value of P=-13.71. What 
is the significance of this negative pressure?

2. The phonon calculation terminates with an error message 'LDA+U is not 
implemented in phonon'. Is there any other way to go about with this 
calculation in the existing QE versions?

Thanking you in advance and awaiting a reply eagerly,

Saswata Halder.

Senior Research Fellow

Bose Institute.


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[Pw_forum] LDA+U+Phonons

[W2AGZ]

Way back in the summer of 2008, I posted several threads regarding the
possibility of eventually incorporating into QE a tool to compute the
electron-phonon interaction in Mott-Hubbard systems (especially doped)
following an appropriate LDA+U scf computation.  Yet I see such a tool still
remains unavailable up to the present QE-5.1.2 release.  At the time (2008),
I had a very pleasant e-mail exchange with the late Eyvaz Isaev.  I regret
not having the opportunity to meet him in person before his passing, a great
loss to our community.  Eyvaz agreed such a tool would indeed be useful,
but, at the time, there was a need for more urgent fixes to the el-ph
package.  I was also supported in my request by several others in the QE
community, for example, Matteo Cocionni, Nicola Marzari and Alex Kohlmeyer.
I do recall a posting from Andrea Floris at physic.fu-berlin.de that an
implementation would soon be available, and I even offered to be a
beta-tester.  

 

I do not believe a DFT-implemented phonon-spinon coupling tool is available
on any of the other usual well-known production packages (at least those of
which I am familiar), such as VASP, WIEN2k, Abinit, CASTEP, nor within
response function packages like YAMBO, Gitorius, Octopus.again those I'm
familiar with.  Should I be presently "ignorant" of other packages that may
contain this feature, please point me appropriately.

 

Why would availability of such a tool be a critical contribution to
condensed matter physics?

 

I maintain the great remaining mystery held over from 20th century CMP is
the pairing mechanism of high temperature superconductivity in doped
Mott-Hubbard insulators (for background, please read my 2011 editorial in
Nature, "The Great Quantum Conundrum,"
(http://w2agz.com/Publications/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 exciting if the QE community could aid in the solution of
this "Conundrum?"

 

Regards, -Paul

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (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

 

 

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Re: [Pw_forum] optical properties

[W2AGZ]

Dear Sohail,

 

Your issue is addressed in a number of standard EM texts, but you may want
to have a look at my 1965 PhD thesis on the optical properties of thin
germanium films which contains all the relevant algebra, "in reverse," that
is, obtaining the dielectric constants from experimental optical
measurements.  Click here
<http://w2agz.com/Personal%20Academic%20Material/Harvard/PhD%20Thesis/The%20
Optical%20Properties%20of%20Thin%20Germanium%20Films,%20AD%20619%20071%202.p
df>  to download from my website (I believe the Forum supports imbedded html
hyperlinks, if not I'll e-mail it to you).  Note that you are dealing with a
monolayer film, well under the penetration depth of a bulk system, and this
is "complicated" but dealt with in my thesis.  Also note all this is quite
classical and independent of what flavor DFT formalism you employ to
generate epsilon.

 

Good Luck, -Paul

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (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

 

 

 

 

 

 

-Original Message-
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Sohail Ahmad
Sent: Friday, January 30, 2015 7:48 AM
To: Plane Wave
Subject: [Pw_forum] optical properties

 

Dear All

I wish to calculate optical properties of mono layer of Transition metal di
chalcogenides.

I believe i have to use TDDFPT

i successfully used epsilon.x to calculate imaginary and real part of
dielectric function.

My question is 

how to calculate refractive index, Refelectivity, Absorption coefficient etc
?

can anybody send me the link mentioning step by step or any one would like
to share his experience >

 

Best Wishes

Sohail 

King Khalid University

Saudi Arabia

 

 

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

[W2AGZ]

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-mail (instead of boring the QE community further!).

BTW, I see your e-mail link is still in Spain...I hope you can access it
from NRC Alberta? ;-)

-Paul
Senior Life Fellow, American Physical Society
Fellow, Institute of Physics, United Kingdom
w2...@w2agz.com
http://www.w2agz.com
 
-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 9:58 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

Hi Paul,

> 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 resulting 
> from such?  Is there an equivalent to QHA somewhere within the QE 
> package (or outside!) capable of yielding similar results such as, e.g.,
Debye temperatures?

There is gibbs2:

http://azufre.quimica.uniovi.es/software.html#gibbs2

It's free software, as far as I know you can build it with any compiler
conforming to the Fortran 90/95 standard, and gives you the Debye
temperature as well as lots of other stuff. If you run, for instance, the
example 01_simple.ing in the tests you'll get the Debye temperature as field
14 in 01_simple.eos.

Best,

A.

---
Dr. Alberto Otero de la Roza
National Institute for Nanotechnology,
National Research Council of Canada,
11421 Saskatchewan Drive, Edmonton,
Alberta T6G 2M9, Canada

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

[W2AGZ]

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 9:58 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

Hi Paul,

> 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 resulting 
> from such?  Is there an equivalent to QHA somewhere within the QE 
> package (or outside!) capable of yielding similar results such as, e.g.,
Debye temperatures?

There is gibbs2:

http://azufre.quimica.uniovi.es/software.html#gibbs2

It's free software, as far as I know you can build it with any compiler
conforming to the Fortran 90/95 standard, and gives you the Debye
temperature as well as lots of other stuff. If you run, for instance, the
example 01_simple.ing in the tests you'll get the Debye temperature as field
14 in 01_simple.eos.

Best,

A.

---
Dr. Alberto Otero de la Roza
National Institute for Nanotechnology,
National Research Council of Canada,
11421 Saskatchewan Drive, Edmonton,
Alberta T6G 2M9, Canada

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

[W2AGZ]

Alex, thanks for your quick and wise response!  

I did a cursory pass through of the source code, matdyn.f90 and lambda.f90,
used in QHA (matdyn) and the general phonon packages within QE, and didn't
find any obvious uses of floating point loop variables.  Frankly, I can't
imagine why such assignments would ever be done!  On the other hand,
occasionally posted on the forum are reports of NaN errors embedded in
phonon calculation output.  I wonder if such result from the "very bad"
programming practices you describe.

Hope to see you at the March Meeting upcoming in 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, W2AGZ  wrote:
> 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 resulting 
> from such?  Is there an equivalent to QHA somewhere within the QE 
> package (or outside!) capable of yielding similar results such as, e.g.,
Debye temperatures?
>
>
>
> As always, thanks for any advice/guidance.

for the most part it seems as if all it needs is somebody with a little bit
to time to sit down and replace the loops using floating point variables
with the equivalent using integral loop variables.

using floating point loop variables is very, *very*, *VERY* bad programming
style (due to limitations of floating point math) and as of the last decade
removed from the fortran standard.

not really rocket science...

axel.

>
>
>
> Paul Michael Grant, PhD
>
> Physicist and Science Writer
>
> Senior Life Fellow, American Physical Society
>
> Fellow, Institute of Physics, United Kingdom
>
> w2...@w2agz.com
>
> http://www.w2agz.com
>
>
>
>
>
>
> ___
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--
Dr. Axel Kohlmeyer  akohl...@gmail.com  http://goo.gl/1wk0 College of
Science & Technology, Temple University, Philadelphia PA, USA International
Centre for Theoretical Physics, Trieste. Italy.
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[Pw_forum] QHA Compile: Using gfortran instead of ifort

[W2AGZ]

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 resulting from such?  Is
there an equivalent to QHA somewhere within the QE package (or outside!)
capable of yielding similar results such as, e.g., Debye temperatures?

 

As always, thanks for any advice/guidance.

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

  w2...@w2agz.com

  http://www.w2agz.com

 

 

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[Pw_forum] QHA and gfortran

[W2AGZ]

Have any in the QE community attempted compilation and subsequent deployment
of the QHA package using gfortran?  The default in configure/make.sys is
ifort.  Just as an aside, I've long suspected that a number of the NaN's
reported using matdyn, lambda are a result of compiler issues.  I 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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[Pw_forum] espresso-4.0.3 Compilation Issues

[W2AGZ]

Axel, Paolo...many thanks, as usual.  What would the QE community do without
you guys?  I suspected it was either kbuntu or gfortran.  Here's my agenda
for wanting 4.0.3...for several years I've been doing e-p calcs on CuO
systems of low symmetry using ph, matdyn, lambda... and wanted to try the
EPW package which is based on 4.0.3 (the developers of EPW have yet to
"upgrade" their distributed version of QE...they are quite aware such is
needed).  Anyway, thanks for the fix.  -Paul

-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.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 at (1) also appears at (2)

remove the second occurrence of "upf%nn(upf%nwfc)":
   ALLOCATE( upf%nn(upf%nwfc), &
Many small issues like this one have been corrected during the years. This
is why the compilation of old versions on new machines is a pain more often
than not

Paolo

--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle
Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 

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[Pw_forum] espresso-4.0.3 Compilation Issues

[W2AGZ]

My Linux box (running kubuntu) successfully, and has for years, run QE 4.3.2
and 5.0.1 without issue.  However, an attempt to compile 4.0.3, with all
necessary packages installed and after a successful ./configure, running a
simple make pw gives, after dozens of lines of messages, abends with the
following:

 

mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-D__MPI -D__PARA -I../include  -I./  -I../Modules  -I../iotk/src -I../PW
-I../PH -c read_upf_v1.f90

mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-D__MPI -D__PARA -I../include  -I./  -I../Modules  -I../iotk/src -I../PW
-I../PH -c read_upf_v2.f90

read_upf_v2.f90:437.16-34:

 

  ALLOCATE( upf%nn(upf%nwfc), upf%nn(upf%nwfc), &

   1 2

Error: Allocate-object at (1) also appears at (2)

make[1]: *** [read_upf_v2.o] Error 1

make[1]: Leaving directory `/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 bizarre conflict between 4.0.3 and kubuntu
may exist!

 

Thanks in advance for any advice.

 

Paul Grant

IBM RSM/Manager Emeritus

W2AGZ Technologies

www.w2agz.com

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

[W2AGZ]

Last March, an issue running lambda.x was posted on the forum.here is the
direct URL link,
http://qe-forge.org/pipermail/pw_forum/2013-March/101264.html, reporting
various NaN errors generated during an 4.3.2 Example 7 script adapted for
graphene.  Was this issue ever resolved?  My personal experience with NaNs
has been that they usually reflect compiler issues, especially wrt IEEE
standards governing floating point formats.  However, I don't see anything
unusual in the lambda.f90 code.

 

Paul Michael Grant, PhD

Senior Life Fellow, American 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/Manager Emeritus

Principal, W2AGZ Technologies

 <mailto:w2agz at w2agz.com> w2agz at w2agz.com

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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

[W2AGZ]

To All;

 

While trying to recover (restart) an aborted ph.x run (actually
electron-phonon, which had been running successfully for a couple of days on
8 parallel processors), upon setting "recover=.true." I get an error message
to the effect,

 

from pp_check_file : error # 1

 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

W2AGZ Technologies

IBM Research Staff Manager Emeritus

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[Pw_forum] la2F

[W2AGZ]

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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[Pw_forum] Advanced Linear Response (Especially Phonons)

[W2AGZ]

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
lessons, but was unable to find in the tar file, examples_advph.tgz, the
requisite al.scf.fit.in, al.nscfX.in, al.elphX.in files.  I suspect these,
if available, may be modeled on example07.or vice versa.  Any comment, Prof.
Giannozzi?

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[Pw_forum] Pseudopotentials for Praseodymium

[W2AGZ]

To All:

 

Off and on for several years, I've searched for Pr pseudopotentials that are
compatible with the UPF format used throughout most of the periodic table as
contained within the Quantum-Espresso website.or elsewhere!  I've searched
the Vanderbilt, Cornell and Davis sites without success.  Actually, I've
only found four altogether by "googling around," and none of them are
compatible with QE (that is, they don't work).

 

59pr.13.hgh

59pr.pspnc

Pr_HSCV_LDA-1.0.xml

Pr_HSCV_PBE-1.0.xml

 

So.  Any advice from the QE community?  Can any of the above four be
"re-engineered" to be compatible?  I know Pr is full of d and f electrons,
but I'm looking for specifically for something that will be "reasonable" to
use, say, for Pr3+, as in Pr2O3.

 

Should I have to "roll my own" using the generation tools contained within
the QE package, any advice as to how to proceed?

 

Thanks,

 

Paul Grant

W2AGZ Technologies

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

[W2AGZ]

To All,

 

I think I know the answer to this question, but I'd like an expert opinion,
nonetheless.

 

What are the units of "isosurface" plotted by XCrySDen using output from
pp.x passed through a .xsf file?  I suspect it's something like

normalized total cell charge (i.e., "e=1 times the number of filled non-core
pseudo-orbitals per unit cell) divided by a.u.^2.  Suppose I have a
structure I'm examining with XCrySDen with max/min values, let's say
(+3,-1), and I select +0.25.  What exactly is this number in "The Creator's
Units," sometimes 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 Grant

W2AGZ Technologies

Associate Staff, JPL/NASA/CalTech

 

 

 

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[Pw_forum] QE 5.0 Release Confusion

[W2AGZ]

I'm attempting to install and configure QE 5.0xxx.  Unlike in the past, this
recent release is segmented into separate packages, e.g., QE(PW, PlotPhon,
etc.), PHonon, PWcond, etc., each with its separate examples and basic
codes.  I can manage the "raw" QE-PW package OK, but how do I configure and
run all the rest?  E.g., "makes" and "make.sys" for phonons?  Oh.BTW.there's
a problem with the build of the NEB package.

 

gzip: ../archive/neb-5.0.1.tar.gz: not in gzip format

tar: This does not look like a tar archive

tar: Exiting with failure 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

 

 

 

 

 

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[Pw_forum] Mysterious Matdyn Messages - More

[W2AGZ]

Thanks, Alex and Paolo,

 

I've tried replying to both of you (Alex, I've replied to separately through
his direct e-mail address) on the Forum through the "reply" feature of
Outlook, but for some reason it's not working.  I suspect it may be that I
have some old PW_Forum registrations littering things up.

 

Paolo, I found the portion of subroutine dyndiag you referred to, and it
should have been obvious to me that a non-hermitian issue is present.  This
may be due to the fact that the system, polysulfur nitride, I'm studying is
"quite" monoclinic, and the nq Monkhorst-Pack grid (2x2x2) I've used does
not sufficiently reflect this low symmetry.  Is there a "rule of thumb" for
setting the MP phonon grid for non-cubic systems?  For calculating band
structures and Fermi surfaces, even for low-symmetry metals, "cubic" grids
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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[Pw_forum] Mysterious Matdyn Message(s)

[W2AGZ]

To Matdyn Users:

 

I'm trying to trace back some matdyn.x messages I've not seen before.  They
start with:

 

Message from routine matdyn:

 Z* not found in file SNx.fc, TO-LO splitting at q=0 will be absent!

 A direction for q was not specified:TO-LO splitting will be absent

 

This I do understand, both the origin and the physics, and the messages
originate from a

call to routine infomsg.

 

However, this is followed by a long list of (several hundred) lines of
format:

 Max |d(i,j)-d*(j,i)| =  0.014209

 Max |d(i,j)-d*(j,i)|/|d(i,j)|:  39.5291%

 Max |d(i,j)-d*(j,i)| =  0.014209

 Max |d(i,j)-d*(j,i)|/|d(i,j)|:  37.8906%

 Max |d(i,j)-d*(j,i)| =  0.014209

 Max |d(i,j)-d*(j,i)|/|d(i,j)|:  34.1814%

 

I am unable to trace this output to source code within matdyn.f90, nor to
various modules linked 

by the USE command.  In fact, the infomsg subroutine is contained within
module error_handler, which

doesn't seem to be linked (at least directly) to matdyn.

 

I suspect the above are error messages related (possibly) to
representation/symmetry inconsistencies, but

can anyone tell me their origin in the PWSCF code first?

 

Thanks, -Paul

 

Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate

 

 

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

[W2AGZ]

Mea Culpa (that's Italian...hmm...actually Latin).  It appears that some
"leftovers" in temp files persisted between ph.x runs employing "qx"
wavevector bases and  subsequent "nq" input.  As Dick Feynman reportedly
observed, " The first principle is that 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 Forum'
Subject: Re: [Pw_forum] ph.x, q2r.x and low symmetries

Still working on this issue to make sure (well, as best I can) that I've
made no egregiously stupid blunders.  The e-p run is quite long...24
IRs...about a day on 8 processors.  Should the problem persist, would it be
useful to post the input files to ph.x and q2r.x?  About 30 lines total?

-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'm getting (...) errors after the ph.x step from q2r.x to wit: "nc 
> already filled: wrong q grid or wrong nr"and, yes, nq = 2 and there is 
> no xq.
>

no way to say anyrthing sensible without a (simple!) example

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via
delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax
+39-0432-558222




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

[W2AGZ]

Still working on this issue to make sure (well, as best I can) that I've
made no egregiously stupid blunders.  The e-p run is quite long...24
IRs...about a day on 8 processors.  Should the problem persist, would it be
useful to post the input files to ph.x and q2r.x?  About 30 lines total?

-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'm getting (...) errors after the ph.x step from q2r.x to wit: "nc 
> already filled: wrong q grid or wrong nr"and, yes, nq = 2 and there is 
> no xq.
>

no way to say anyrthing sensible without a (simple!) example

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via
delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax
+39-0432-558222




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

[W2AGZ]

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, monoclinic) targeting
eventually appropriate Eliashberg-McMillan  parameters for this system.  I'm
still testing, but I'm getting (8 parallel processors) errors after the ph.x
step from q2r.x to wit:

"nc already filled: wrong q grid or wrong nr"
and, yes, nq = 2 and there is no xq.
A 100 years ago, (well, 2005, actually), there was a similar post,
http://www.democritos.it/pipermail/pw_forum/2005-December.txt
for ibrav=0, which was "fixed" in the next CVS release.  Was it for all
nasty symmetries?
 
-Paul Grant
www.w2agz.com
JPL-CalTech

 

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[Pw_forum] PWgui Locate Error

[W2AGZ]

Using a freshly installed PWgui-4.3, either "standalone" or "source," trying
to open any pw.x input file, either from the example folder or elsewhere
gives the following error message.  All other input types (ph.x, pp.x, etc.)
load just fine.  BTW, this error was reported on an ubuntu forum here
http://old.nabble.com/PWgui-td32021638.html several months ago.

 

As far as I can tell, all my tcl/tk libs are current.

*

 

ERROR: failed to locate object from identifier path_inter_nimages

 

ERROR: failed to locate object from identifier path_inter_nimages

 

while executing

"error $::tclu::error(errMsg) $::tclu::error(info) $::tclu::error(code)"

("uplevel" body line 2)

invoked from within

"uplevel 1 {

   error $::tclu::error(errMsg) $::tclu::error(info)
$::tclu::error(code)

}"

(procedure "::tclu::ERROR" line 20)

invoked from within

"::tclu::ERROR "failed to locate object from identifier $varIdent""

(object "::guib::PWmoduleObj12" method
"::guib::moduleObj::valueToTextvalue" body line 11)

invoked from within

"valueToTextvalue $ident $value"

(object "::guib::PWmoduleObj12" method "::guib::moduleObj::varset" body
line 4)

invoked from within

"$moduleObj varset path_inter_nimages -value $ni"

(procedure "::pwscf::pwReadFilter" line 59)

invoked from within

"$readFilter $this $fileChannel"

(object "::guib::PWmoduleObj12" method "::guib::moduleObj::readFile"
body line 8)

invoked from within

"::guib::PWmoduleObj12 readFile file11"

(in namespace eval "::guib" script line 1)

invoked from within

"namespace eval ::guib [list $obj readFile $fileChannel]"

(object "::gUI0" method "::guib::GUI::_openInput" body line 27)

invoked from within

"::gUI0 _openInput pw PW.X
/home/pmpgrant/Downloads/pwgui-4.3/espresso-4.3/PWgui-4.3/modules/pw/pw.tcl"

(in namespace inscope "::guib::GUI" script line 1)

invoked from within

"namespace inscope ::guib::GUI {::gUI0 _openInput pw PW.X
/home/pmpgrant/Downloads/pwgui-4.3/espresso-4.3/PWgui-4.3/modules/pw/pw.tcl}
"

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::MenuInvoke .gui0.shellchildsite.menubar.menubar.file.menu.openinp 1"

(command bound to event)

 

Paul Grant

W2AGZ Technologies

JPL/Cal Tech

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[Pw_forum] PlotPhon Questions...Again

[W2AGZ]

A few weeks ago I posted a request for information on the pw.x, ph.x and
q2r.x input files used to create the Al444.fc file employed in the relevant
PlotPhon example.  I did receive some feedback on "how to use" PlotPhon, but
that was not what I was after.  In addition, I am particularly interested in
the protocol used to create the various templates in the its (PlotPhon)
Include directory.   For example, the opening comments to the Fortran source
file, K_for_bands.f90,  in the PlotPhon package, contains the statement, in
effect, that "the basis vectors for the reciprocal lattice are taken from
scf.out."  It seems clear this was not the case for Al444.at least not that
I could discern from other QE examples addressing Al.e.g., Example07.
Moreover,  the text file for "Al444 fcc Include" seems not to follow the
usual Bouchardt-Smoluchosky-Wigner (sorry for the spelling.I've been out of
graduate school a long time) notation and respective high symmetry k-vector
lengths for the fcc lattice.at least as set out in the Setyawan-Curtarolo
review  (ComMatSci 49 (2010) 299-312).  And I was unable to reproduce the
contents of "ph.grid" using the k-path tool of XCrySDen applied to fcc Al.
Is there today a generally agreed-upon standard formulation for space
groups, especially for those symmetries less than cubic, hexagonal,
tetragonal, and orthorhombic?  Say on the Bilbao website, or those for DFT
resources other than QE (VASP, Crystal, CASTEP.)?  And conversion tools to
switch back and forth between POSCAR, CIF, "pw.x input," and whatever?

 

Sorry for the above polemic and my likely ignorance in overlooking possibly
important resources.

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American 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 w2agz.com> w2agz at w2agz.com

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

 

 

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

[W2AGZ]

To All,

 

I know segmentation faults are a constant nuisance given the multitude of
platforms on which we ask QE to perform, but I'm having consistent failures
trying to run the examples on a new Windows box I've built based on the
latest Win7 and Oracle VB (Yeah, Yeah.I know.just switch to Linux,
period.but I need to run antediluvian tasks from time to time).

 

The Forum blames most segmentation issues on virtual memory limitations.but
I have 100 gigs.

 

Thanks, -Paul

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American 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 w2agz.com> w2agz at w2agz.com

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

 

 

 

 

 

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[Pw_forum] PlotPhon Examples

[W2AGZ]

To All (especially Eyvas),

 

Are the input scripts used to generate the .fc files for the two Al examples
and Fe from pw.x and ph.x available?

 

Thanks, -Paul

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American 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 w2agz.com> w2agz at w2agz.com

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

 

 

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[Pw_forum] XCrysDen & Animation Capture

[W2AGZ]

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

 

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[Pw_forum] XCrysDen & Animation Capture

[W2AGZ]

It seems that the mpeg_encode and whirlgif packages are no longer available
for XCrysDen, and their old source codes are "un-make-able," at least within
the current release of Ubuntu.  Any advice on how to "capture" the animation
sequence of, e.g., structure relaxation, for use in an presentation format
such as Powerpoint or Impress?

 

-Paul Grant

W2AGZ Technologies (www.w2agz.com)

Staff Associate, JPL-NASA

 

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[Pw_forum] Example07

[W2AGZ]

To the PWscf Community:

 

Example07 is a tutorial on the use of pw.x and ph.x to calculate the
Eliashberg parameters of a simple superconductor, in this case aluminum,
whose transition temperature is approximately 1.2 K in bulk under ambient
pressure and zero applied magnetic field.

 

Paragraph 1) of the README file contains the rather cryptic comment with
respect to the use of a 16 x 16 x 16 MP grid in an scf calculation
preparatory to calculating subsequent el-phon coefficients, "Note that the
k-point grids used here are NOT dense enough for a serious calculation!!!"

 

In the context of Example07, then, what would, with respect to the size of
MP grids, including nq-vectors, basis set size (ecutwfc), and respective
convergence thresholds, constitute a "serious calculation?"  Has such a
calculation of the Eliashberg parameters of aluminum using QE been published
(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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[Pw_forum] Problem with pseudopotential

[W2AGZ]

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-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Nicola Marzari
Sent: Wednesday, March 30, 2011 2:29 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Problem with pseudopotential



Dear Izaak,


it seems that in Cu.pbe-d-rrkjus.UPF the average electrostatic potential
inside the slab (i.e. the average over one layer of the planar average)
would be higher than the vacuum level, so on electrostatic considerations a
test charge would want to run away. So, I'm very baffled. Any one else has
some suggestion? The two input files do look identical.

The fermi energy that you print is the one given by the slab calculation
(not really a good choice, unless you have a thick slab) or is given by
calculating in bulk cu the position of the fermi energy with respect to the
layer-average of the planar avarage, and then using that info in the slab
calculation to position the fermi energy of the bulk, and obtain the work
function?

Last - a 14% is the last of the worries - LDA and GGA seem to be all over
the place (have a look at the paper I had cited).

nicola



On 3/30/11 4:53 PM, Izaak Williamson wrote:
> First of all, thank you so much for your replies.
>
> One more question: in the pbedrrkjus plot, there are maxima at the 
> location of each atomic layer whereas the pbevanak plot has minima. 
> What would cause this? Is it a problem?
>
>
> Both the calculations were done using exactly the same parameters but 
> different pseudopotentials. I get the following values for workfunctions.
> Cu.pbe-d-rrkjus.UPF ---> 3.956405463 eV Cu.pbe-n-van_ak.UPF ---> 
> 4.042282570 eV Experimental value ---> 4.59 eV
>
> I know that DFT-GGA calculations can underestimate the workfunctions 
> of metal surfaces, but are these acceptable values (almost a 14% error)?
>
> Thank you again for all your help.
>
>
> --
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University


--
--
Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM
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[Pw_forum] electron-phonon interaction in QE 4.3

[W2AGZ]

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 interaction in QE 4.3


On May 5, 2011, at 16:49 , Nandan Tandon wrote:

> Could you please elaborate on the "better alternatives".

see http://epw.org.uk/, and an alternative implementation:
http://prb.aps.org/abstract/PRB/v82/i16/e165111

> I want to calculate electron phonon coupling in semiconductors.

QE calculates electron-phonon coupling in metals only

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via
delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax
+39-0432-558222




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[Pw_forum] ph.x and Nesting Fermi Surfaces

[W2AGZ]

Miguel, thanks for getting back so quickly.

Actually, I use what the ph.x docs call "line of input" feature failrly
often to do "quicky" calculations of the "gamma point" e-p interaction.  I'm
familiar with example 2, but note, for Si, G and X are two separate
calculations.  I don't think you can specify two different q-points, e.g.,
at -kf, +kf as separate lines of input (I could be wrong).  What I sort of
have in mind is whether one could somehow specify as input to ph.x a
"q-vector" spanning the points -kf to kf and calculate the net e-p coupling.
For example, suppose kf = (0.25, 0.25, 0)(2pi/a units) and 2kf "connects"
two mostly planar Fermi surfaces on opposite sides of the BZ.  Physically,
this an extremely unstable situation would result in a CDW phase transition
doubling the unit cell (dimerization) and gapping the Fermi surface and
should in principle yield a very large e-p coupling constant beforehand.  I
suspect ph.x, at present, doesn't have the capability to simulate this
situation.

Right now, I have a run going with a "line of input" for q(or kf) = (0.37,
0.37, 0) but it's taking a long time to converge.  I will also try later 2kf
(0.74, 0.74, 0) just to see what happens.  Note these are not "high
symmetry" points.

Again, thanks for your feedback.

-Paul

-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Miguel Mart?nez
Sent: Sunday, March 06, 2011 3:22 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] ph.x and Nesting Fermi Surfaces

Dear Paul,

If I understood you correctly, you want to run a ph.x calculation at a q of
your choice such that q=2kf, right? In that case, you only need to specify
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 18:08:30 -0800 "W2AGZ"  wrote:
> 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 lines"), suggesting  strong electron-phonon 
> interaction should be driven by the "nesting" wave vector (think CDW 
> and/or Peierls-Froehlich).
> 
>  
> 
> However, I'm having difficulty seeing how to structure the input to 
> ph.x to select this wavevector alone (or indeed if this is even 
> possible with ph.x). Imagine a square-planar BZ with dimensions (0.5,
> 0.5) in 2pi/a units, with a "Fermi line" perpendicular to, and kf 
> distance along the (1,1) direction from the BZ origin.  Now, as far as 
> I can see from the ph.x documentation, nq1, etc., is only for defining 
> the Monkhorst-Pack grid for the desired phonon grid-mesh (and are 
> integers anyway).  In principle, one could set the "line of input" 
> xq's to the desired kf (fractional values are presumably allowed), but 
> which would have its origin at BZ center, whereas one would like to 
> "drive" or "excite" the phonons at -kf, +kf together.
> 
>  
> 
> I hope I've made the issue/question clear and haven't said anything 
> egregriously stupid.
> 
>  
> 
> Thanks in advance,
> 
>  
> 
> Paul Grant
> 
> IBM Research Staff Member Emeritus
> 
> Visiting Scholar, Stanford
> 


--

Dr. Miguel Martinez Canales
   Department of Physics & Astronomy
   University College London
   Gower Street, London, WC1E 6BT (UK)
Fax:  +44 207 679 0595
Tlf:  +44 207 678 3476


 "If you have an apple and I have an apple and  we exchange these apples
then you and I will  still each have one apple. But if you have an  idea and
I have an idea and we exchange these  ideas, then each of us will have two
ideas."

 George Bernard Shaw 

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[Pw_forum] ph.x and Nesting Fermi Surfaces

[W2AGZ]

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
lines"), suggesting  strong electron-phonon interaction should be driven by
the "nesting" wave vector (think CDW and/or Peierls-Froehlich).

 

However, I'm having difficulty seeing how to structure the input to ph.x to
select this wavevector alone (or indeed if this is even possible with ph.x).
Imagine a square-planar BZ with dimensions (0.5, 0.5) in 2pi/a units, with a
"Fermi line" perpendicular to, and kf distance along the (1,1) direction
from the BZ origin.  Now, as far as I can see from the ph.x documentation,
nq1, etc., is only for defining the Monkhorst-Pack grid for the desired
phonon grid-mesh (and are integers anyway).  In principle, one could set the
"line of input" xq's to the desired kf (fractional values are presumably
allowed), but which would have its origin at BZ center, whereas one would
like to "drive" or "excite" the phonons at -kf, +kf together.

 

I hope I've made the issue/question clear and haven't said anything
egregriously stupid.

 

Thanks in advance,

 

Paul Grant

IBM Research Staff Member Emeritus

Visiting Scholar, Stanford

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[Pw_forum] Semicore states and Spin-orbit coupling

[W2AGZ]

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 question at the time was,
"What's the energy gap of grey tin (the diamond structure of Sn)?"  It was
thought tin could not be made pure enough so that it could be detected
optically or through transport.  Bill and his student, Steve Groves
(deceased about four years ago), came up with the brilliant idea that the
"conduction band" might "sink" below the valence band (the reversal from Si
and Ge), and thus, by "k dot p" perturbation, undergo a "reflection of the
upper branch" of the lower s-p split valence band, resulting in a "zero-gap"
band gap with Ef passing through the gamma point degeneracy.  It is now
known as the "Groves-Paul" model for the electronic structure of grey tin,
and is the forerunner of the now famous "Dirac singularity" in graphene.

So...for some time, I've wondered if, given the appopriate pseudopotential,
would quantum-espresso be able to yield the Groves-Paul bandstructure?
Alas, after a very cursory search, I've not been able to find an appropriate
PP which includes the required spin-orbit interaction...at least as far as I
can see from the two that are in the QE database.  I haven't looked further,
but is the QE community aware of such?  Does the ld1.x tool in QE provide
the necessary resource and ability, should I want to "make one?"

Sorry for the long post.  I think this exercise would provide a great class
lecture presentation or assignment.

Ciao, -Paul
IBM Research Staff Member Emeritus




-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Nicola Marzari
Sent: Wednesday, February 23, 2011 7:39 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Semicore states and Spin-orbit coupling



Dear Paul,

> 1.) What kind of influence a semicore state in the pseudopotential has on
the calculation.  I found some general information of
> the comparison of norm-conserving and non norm-conserving
(ultrasoft) pseudopotentials but I don't find any good
> written description of the influence of semicore states. Which
properties are altered the
> most if using semicore states and what are the advantages and
disadvantages?

in general you can have semicore states both in the norm-conserving
(nc) and ultrasoft approaches (us). The only disadvantage of including them
is the additional computational cost (more electrons, and more structured
orbitals that require a higher cutoff). sometimes the "non-linear core
correction" can be used (e.g. in group I/II) to account for core/valance
overlap - see the 1982 Louie PRB, or
http://www.tcm.phy.cam.ac.uk/~mds21/thesis/node17.html

Let's take Fe: 4s2 3d6 are the valence, while 3s2 3p6 are the semicore.
8-electron pseudos are probably good to describe metallic iron, but not much
else - but only a comparison of calculations done with or without semicore
can tell you if they are needed (if they make a difference, they are
needed).

Adding 3p6 (at the cost of 6 more electrons) is probably a very good thing,
while adding 3s2 (although customarily done) probably doesn't help that much
(they are too low in energy). A critical difference here emerges between us
and nc pseudo - nc pseudo have one projector per angular momentum, while us
have typically two - hence if you use the 3s semi-core, with us you can have
a s projector at 3s energies, and a s projector at 4s energies, while with
nc you are forced to have one projector that acts in the same way on the 3s
and 4s (a bad idea - better to drop the 3s back in the core).

> 2.) Since the systems I have to deal with contain heavy elements the
question arises what kind of influence the spin orbit
>coupling has on structural and electronic properties. I found one
paper and the two corresponding potentials for gold
>and platinum which incorporate a full relativistic treatment and
enable a calculation including spin-orbit coupling for
>the LDA functional. Perhaps I havn't found the example of tutorial
but is there a general procedure to incorporate
>SO effects on a GGA or a meta-GGA level yet?

I'd look at Andrea Dal Corso papers on phonons - probably the effects on
structural properties are small, and on electronic properties, ahem,
relevant for all properties that are not there without spin-orbit :-).

Do keep in mind, though, that the pseudopotentials themselves have been
generated with a relativistic calculation for the all electron atom, so a
lot of the key effects have been captured there already.
>
> A third question is dealing with the density cutoff.
>
> 3.) In the QEwiki is written that a higher density cutoff should be used
in the case of ultrasoft pseudopotentials and it should
> be checked that all 

[Pw_forum] ibrav=12

[W2AGZ]

Thanks, Eyvaz.  The space group I?m interested in is P21/c  (14).  8 atoms per 
unit cell, 24 IRs.  If you need a beta tester, just ask.  -Paul

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On 
Behalf Of Eyvaz Isaev
Sent: Friday, February 18, 2011 9:05 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] ibrav=12

 

Dear Paul,

In fact, I am working on this problem in order to support in PlotPhon almost 
all lattice types. I will let you know soon, hopefully.

 
Best regards,
Eyvaz.

---
Prof. Eyvaz Isaev, 
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, 2011 10:06:08 AM
Subject: [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   YY

# With respect to basis vectors

1   0.0  0.0   0.5Z

50  0.0  0.0   0.0G

50  0.50 0.0   0.0X

50  0.50 0.5   0.0S

50  0.00 0.5   0.0Y

50  0.00 0.0   0.0G

50  0.50 0.5   0.5R

 

Now, the ?popular? cell convention for monoclinic structures is either 
?b-axis-unique,? or ?c-axis-unique.?  PWgui and PWscf prefer the latter, but 
that?s OK, since it?s a simple transformation, as least in direct space, 
between the two.  But, what is the appropiate ?include? for ibrav=12 ?c-axis 
unique??  I?ve been to ?BILBOA,? and the Bouchaert-Smoluchowski-Wigner path I 
want is gamma-a-u-e-z-lambda-gamma for both electrons and phonons.  
Incidentally, when I was a graduate student, the legend was that the BSW 
notation was invented by physicists to purposely confuse chemists.  So, please 
tell me how to construct the appropriate ?scripts/lines? and ?include? files 
accordingly.

 

Grazi, Paul Grant

IBM Research Staff Member Emeritus

www.w2agz.com

 

Addenda...I include the following at the risk of angering Santo Paolo who may 
excommunicate me from the forum on the basis of ?topic out of bounds.? ?Mea 
culpa...dominus noster...?  Therefore I apologize for this posting and to those 
for whom English is not their native language, especially Americans, 
Australians, Kiwis, Irish, Scots, Welsh, Cornish, Indians and particularly 
Quebecois (British Columbians excepted).

 

2011 is the 100th anniversary of the discovery of superconductivity and the 
25th of above liquid nitrogen in copper oxide perovskites.  I will be giving 
one of the plenary talks at the upcoming APS March Meeting in Dallas...go here 
<http://meetings.aps.org/Meeting/MAR11/APS_epitome>  for the epitome.  And 
later a reprise at the MRS April Meeting in San Francisco.  But, in addition, I 
will also present a contributed talk at each meeting on ?proxy? CuO structures 
based entirely on Quantum Espresso resources...go here 
<http://meetings.aps.org/Meeting/MAR11/Event/139995>  to see.

 

I would love to see and meet members of the QE community at each event...and 
offer a ?real espresso? beverage.   Look for me outside any of the 
superconductivity sessions, or inquire in the press room.  I?m reasonably 
identifiable...an old guy with long white hair and beard.   Hmm...well...maybe 
not that unique!

 

 

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[Pw_forum] ibrav=12

[W2AGZ]

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   YY

# With respect to basis vectors

1   0.0  0.0   0.5Z

50  0.0  0.0   0.0G

50  0.50 0.0   0.0X

50  0.50 0.5   0.0S

50  0.00 0.5   0.0Y

50  0.00 0.0   0.0G

50  0.50 0.5   0.5R

 

Now, the "popular" cell convention for monoclinic structures is either
"b-axis-unique," or "c-axis-unique."  PWgui and PWscf prefer the latter, but
that's OK, since it's a simple transformation, as least in direct space,
between the two.  But, what is the appropiate "include" for ibrav=12 "c-axis
unique?"  I've been to "BILBOA," and the Bouchaert-Smoluchowski-Wigner path
I want is gamma-a-u-e-z-lambda-gamma for both electrons and phonons.
Incidentally, when I was a graduate student, the legend was that the BSW
notation was invented by physicists to purposely confuse chemists.  So,
please tell me how to construct the appropriate "scripts/lines" and
"include" files accordingly.

 

Grazi, Paul Grant

IBM Research Staff Member Emeritus

www.w2agz.com

 

Addenda...I include the following at the risk of angering Santo Paolo who
may excommunicate me from the forum on the basis of "topic out of bounds."
"Mea culpa...dominus noster..."  Therefore I apologize for this posting and
to those for whom English is not their native language, especially
Americans, Australians, Kiwis, Irish, Scots, Welsh, Cornish, Indians and
particularly Quebecois (British Columbians excepted).

 

2011 is the 100th anniversary of the discovery of superconductivity and the
25th of above liquid nitrogen in copper oxide perovskites.  I will be giving
one of the plenary talks at the upcoming APS March Meeting in Dallas...go
here   for the epitome.
And later a reprise at the MRS April Meeting in San Francisco.  But, in
addition, I will also present a contributed talk at each meeting on "proxy"
CuO structures based entirely on Quantum Espresso resources...go here
  to see.

 

I would love to see and meet members of the QE community at each event...and
offer a "real espresso" beverage.   Look for me outside any of the
superconductivity sessions, or inquire in the press room.  I'm reasonably
identifiable...an old guy with long white hair and beard.
Hmm...well...maybe not that unique!

 

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[Pw_forum] Lunch Yesterday with Walter Kohn

[W2AGZ]

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, is very active and engaged, especially in
promoting wind and solar as the future energy scenario of the US (not one I
totally agree with, BTW).  I first met Walter in the late 1970s when I was
at IBM and collaborating with Doug Scalapino on Monte Carlo simulations of
low dimensional fermion Hubbard-like models.

 

We did get a few minutes to discuss the future of DFT as well, and agree
that our community would benefit greatly from the extension of LDA+U,
particularly to electron-phonon interactions.  Nicola?  Mateo?  Eyvaz?

 

-Paul

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[Pw_forum] PlotPhon Problems

[W2AGZ]

Eyvaz...thanks...worked like a charm!  At first I thought it might have been 
due to having 13 unlucky atoms in the unit cell :-)

 

As you might have guessed, I was trying out YBCO as a ?homework? problem.  With 
39 irreducible representations, the spectrum is a mess, with a number of the 
acoustic modes at negative frequencies, almost certainly due to a non-serious 
choice for tr2_ph=1.0d-8 in order to get ph.x to converge impatiently within a 
couple of days...on a single processor!

 

Thanks again, -Paul

 

PS...as you know, this year marks the 100th anniversary of superconductivity 
and the 25th of high-Tc.  I may be attending a celebration at IBM Rueschlikon 
in May, and if possible, try to visit Trieste.

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On 
Behalf Of Eyvaz Isaev
Sent: Tuesday, January 11, 2011 12:48 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] PlotPhon Problems

 

Dear Paul, 

I apologize very much not responding yet to your previous mail. In fact, I have 
it written, but did not send in time, but will send as soon as possible.

As concerns this error, most likely it is caused by a mistake in   Lines file. 
To fix it please find 

 /PlotPhon/Scripts/Lines where you can find 

 elif [ $cell == 8 ]; then

b2a=`head -1 $FC_name.fc | cut -c 22-33 `

and change  22 to 23.

Bests,
Eyvaz.

---
Prof. Eyvaz Isaev, 
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: Tue, January 11, 2011 9:28:29 PM
Subject: [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 State Institute of Steel and Alloys, Russia

eyvaz_isaev at yahoo.com, isaev at ifm.liu.se

8

(standard_in) 1: syntax error

0 1.020

3.060

Simple Orthorhombic

At line 47 of file K_for_bands.f90

Fortran runtime error: Bad real number in item 1 of list input

cat: ph.grid: No such file or directory

Recalculating omega(q) from C(R) ...

At line 297 of file matdyn.f90

Fortran runtime error: End of file   

 

The first line of the .fc file is

  4   13  8  7.220  1.020  3.060  0.000  0.000  0.000   
 

 

Could this be a compiler problem?  I?m using gfortran.  Yet all other examples 
execute correctly.

 

-Paul Grant

IBM Research Staff Member Emeritus

 

 

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[Pw_forum] PlotPhon Problems

[W2AGZ]

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 State Institute of Steel and Alloys, Russia

eyvaz_isaev at yahoo.com, isaev at ifm.liu.se

8

(standard_in) 1: syntax error

0 1.020

3.060

Simple Orthorhombic

At line 47 of file K_for_bands.f90

Fortran runtime error: Bad real number in item 1 of list input

cat: ph.grid: No such file or directory

Recalculating omega(q) from C(R) ...

At line 297 of file matdyn.f90

Fortran runtime error: End of file   

 

The first line of the .fc file is

  4   13  8  7.220  1.020  3.060  0.000  0.000
0.000

 

Could this be a compiler problem?  I'm using gfortran.  Yet all other
examples execute correctly.

 

-Paul Grant

IBM Research Staff Member Emeritus

 

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[Pw_forum] PlotPhon Questions

[W2AGZ]

To the Forum, I'm sure my inquiry will wind up on the doorstep of Eyvaz, so
I'll address this directly to him shortly.

 

But firstly, let me echo Stephano's New Year's Greeting...it could not have
been put more eloquently...unless it had been in Italian!  In fact, I think
we can all celebrate again in another two weeks on the occassion of the "old
Russian New Year's." 

 

I, too, am a fan of Jean Piaget, and one my favorite quotes (in English) is,
"Scientific knowledge is in perpetual evolution; it finds itself changed
from one day to the next."  The Democritos movement is at the forefront of
such evolution worldwide, and, in fact, imho, thus deserves the Peace Prize
much more than the recipient two years ago.

 

OK...to business.  Eyvaz, 

1)  Thanks very much for creating PlotPhon.  It's a great contribution
to the "QE toolbox."

2)  Could you supply us the input files for pw.x and ph.x that created
the output for q2r.x to process into the *.fc files for the "three
examples?"

3)  In particular, and especially, for AL_FCC and Al444.fc.  I typically
use the Al parameters of Example 07 and the *.fc files don't match, even
when I use your value of the lattice constant.  (Ex07 uses a lattice
constant of 7.50 au, and PlotPhon uses 7.653 (??), while I usually use 4.050
(Ang))

4)  Now for a question likely very naive...

a.   Al444.fc contains something like 584 permutations on "interatomic
force constants," indexed according the 4x4x4 MP input.  It seems to me that
there are (perhaps) two different nearest-neighbor Al-Al distances in the
fcc unit cell, so...

b.  Is there a simple way to relate the *.fc output into pairwise
"interatomic 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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[Pw_forum] nelec

[W2AGZ]

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 "jellum"...through  tot_charge?

 

To All, have a happy and joyous winter solstice break.  -Paul

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[Pw_forum] example07...again

[W2AGZ]

Eyvaz, thanks for getting back so fast.

 

My bad (mea culpa).  I thought I had inserted the ?new Fortran code? you sent 
me a few months ago, but on replacement and ?make,? I must have screwed up 
something...I?ll check.

 

In the meantime, you state the new matdyn.x ?replaces all the old stuff, e.g. 
lambda.x? used in example07.  Is there an ?updated example07? that illustrates 
the new methodology?  I follow the path illustrated in example07 a fair amount 
in my attempts to simulate electron-phonon mediated Eliashberg-McMillan 
pairing.  

 

Last September you sent me a tar-file with the f90 code for elphon, lambda, 
matdyn, phcom and qr2 along with matdyn.in.dos and qr2.in.  I take it all are 
required to ?fix? example07?  Or just matdyn?  I see the two text input files 
must be ?plugged into? run_example because of the new nsig flag.  Anyway, I?ll 
see if I can get the ?old? example07 to work.

 

BTW, I?ve observed one can have gfortran compiler issues with example07...go to 
http://www.democritos.it/pipermail/pw_forum/2010-March/016356.html

 

I note phq_readin still contains the error message 'The phonon code with LDA+U 
is not yet available.'  Any idea when it might be available?  I would be a very 
willing beta tester.

 

BTW (again), I?m having occasional iotk problems running the PH code on both 
4.0 and 4.2.1...see my original forum posting at 
http://www.democritos.it/pipermail/pw_forum/2010-March/016356.html and Paolo?s 
reply http://www.democritos.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, December 11, 2010 5:33 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] example07...again

 

Dear Paul,

May I suppose, you used an old version of lambda.f90, as I can see from the 
last edition of  lambda.f90  a  line with "(5x,'Gaussian Broadening: ',f7.3,' 
Ry, ngauss=',i4)" is commented. 

Besides, as already it was pointed out by Paolo, lambda.f90 somewhat obsolete, 
but will be supported, I guess. Now lambda can be calculated  by means of  
matdyn.x.  

Bests,
Eyvaz

 

 

  _  

From: W2AGZ 
To: pw_forum at pwscf.org
Sent: Sat, December 11, 2010 7:38:53 AM
Subject: [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 

  running matdyn.x as:  /home/pmpgrant/espresso-4.2.1/bin/matdyn.x 

  running lambda.x as: /home/pmpgrant/espresso-4.2.1/bin/lambda.x 

 

  cleaning /home/pmpgrant/tmp...  done

  running the scf calculation with dense k-point grid...  done

  running the scf calculation...  done

  running the el-ph calculation...  done

  running q2r...  done

  running matdyn for frequency calculation...  done 
 

  running matdyn for a2F(omega) calculation...  done

  running lambda.x for lambda calculation...At line 98 of file lambda.f90 (unit 
= 4, file = 'elph. 0.00. 0.00. 0.00')

Fortran runtime error: Constant string in input format

(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)

  ^

Error condition encountered during test: exit status = 2

Aborting

 

-Paul

 

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[Pw_forum] example07...again

[W2AGZ]

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 

  running matdyn.x as:  /home/pmpgrant/espresso-4.2.1/bin/matdyn.x 

  running lambda.x as: /home/pmpgrant/espresso-4.2.1/bin/lambda.x 

 

  cleaning /home/pmpgrant/tmp...  done

  running the scf calculation with dense k-point grid...  done

  running the scf calculation...  done

  running the el-ph calculation...  done

  running q2r...  done

  running matdyn for frequency calculation...  done


  running matdyn for a2F(omega) calculation...  done

  running lambda.x for lambda calculation...At line 98 of file lambda.f90
(unit = 4, file = 'elph. 0.00. 0.00. 0.00')

Fortran runtime error: Constant string in input format

(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)

  ^

Error condition encountered during test: exit status = 2

Aborting

 

-Paul

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[Pw_forum] iotk error - again

[W2AGZ]

Thanks, Paolo.  I'll look into it ths week.  -Paul

-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Wednesday, December 08, 2010 1:49 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] iotk error - again

On Dec 7, 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). All other instances of iotk
errors I remember are related to miscompilation.

Try first of all to compile iotk with reduced optimization (e.g. using
$(MAKE) FFLAGS="$(FFLAGS_NOOPT)" )

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze
208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222




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[Pw_forum] iotk error - again

[W2AGZ]

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:




# FROM IOTK LIBRARY, VERSION 1.1.0development

# UNRECOVERABLE ERROR (ierr=1)

# ERROR IN: iotk_scan_end (iotk_scan.spp:211)

# CVS Revision: 1.7

# foundl

# ERROR IN: iotk_close_read (iotk_files.spp:589)

# CVS Revision: 1.3

I've run at least four or five other e-p sessions on the above box without
problem.  If helpful, I can post my input file later.

 

Drilling around the Forum, I found this:

*

alan chen chenhanghuipwscf at gmail.com

Wed Aug 13 23:33:56 CEST 2008

Previous message: [Pw_forum] npwx in pwscf v.4.0

Next message: [Pw_forum] IOTK library

Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

Dear PWSCF users,

  I have encountered this problem many times and I checked the archive

but I still did not get how to fix the problem. Some of my jobs are killed

by the following errors:

 




# FROM IOTK LIBRARY, VERSION 1.1.0development

# UNRECOVERABLE ERROR (ierr=1)

# ERROR IN: iotk_getline (iotk_scan.spp:812)

# CVS Revision: 1.7

#

iostat=-1

# ERROR IN: iotk_scan_tag (iotk_scan.spp:516)

# CVS Revision: 1.7

# ERROR IN: iotk_scan (iotk_scan.spp:710)

# CVS Revision: 1.7

# ERROR IN: iotk_scan_end (iotk_scan.spp:211)

# CVS Revision: 1.7

# foundl

# ERROR IN: iotk_close_read (iotk_files.spp:589)

# CVS Revision: 1.3




 

Paolo suggested a quick fix: change Q_REAL in Q_REAL_SPACE in

Modules/xml_io_base.f90 (thanks to Giovanni Bussi).

Does that mean: replace Q_REAL_SPACE by Q_REAL?  Could any one provide more

specific procedures to fix the bug?

Thank you very much.

 

Hanghui Chen

Department of Physics,

Yale University

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PMG Comment:  Paolo responded "replace q_real by q_real_space."  Is this the
fix?

Paul Grant, IBM Research Staff Member Emeritus

 

 

 

 

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[Pw_forum] Example 12 (W2AGZ)

[W2AGZ]

All Intel Fortran Compilers (that I know about) are commercial and very
expensive, even for Linux.

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of meysam pazoki
Sent: Sunday, November 14, 2010 2:17 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] 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://software.intel.com/en-us/articles/using-intel-compilers-for-linux-wit
h-ubuntu/

Best Regards
meysam pazoki
SUT

 

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[Pw_forum] T>0 DFT

[W2AGZ]

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 DFT
based on plane-wave representations such as QE, but I'd like to hear other
views as well.  As I believe the electron-phonon interaction depends on the
functional derivative of the charge density (or equivalent potential)(see
the conclusions in the PRB paper), is it indeed good news for extending the
QE package to include e-p extensions to cover LDA+U, a tool I'd dearly like
to have?

 

I'm here at Fall MRS in Boston, and this morning there was an experimental
talk concluding Si nanowires thinner than 5 nm were unstable (W2.5).  Seems
like a good QE exercise for some ambitious student out there.

 

Paul Grant

IBM Research Staff Member Emeritus

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[Pw_forum] Example 12

[W2AGZ]

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

[W2AGZ]

A bit of hubris two and half years ago.  I got QE running on my son's
Playstation 3, calculated the Electronic Properties of Rocksalt CuO, and
gave a talk on the results at the 2008 APS March Meeting (see slide 7).
http://www.w2agz.com/Presentations/2009/03-16%20APS%20March%20Pittsburgh/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 AM
To: PWSCF Forum
Subject: [Pw_forum] distributed computing



Dear all,

a bit of hubris today - I got QE running on my cell phone...

http://mml.materials.ox.ac.uk/Main/QEN900

 nicola

--
Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM
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[Pw_forum] Example07

[W2AGZ]

Thanks, Eyvaz.  Gimme a few days to look at the code for the new matdyn
source.  I may want to redo some of my old CuO calculations.  -Paul

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Eyvaz Isaev
Sent: Monday, August 30, 2010 10:47 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Example07

 

Hi Paul,

Enclosed file contains lambda.f90, as well as matdyn.f90 etc. files. In
fact, matdyn now contains 
all ingredients to calculate lambda and T_c. In this sense lambda.f90 is now
obsolete, nevertheless,  you can use it.

This files were used within QE 4.2. 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>  

Sent: Sunday, August 29, 2010 3:36 PM

To: PWSCF Forum <mailto:pw_forum at pwscf.org>  

Subject: Re: [Pw_forum] Example07

 

Hi Paul,

No, this is a (g)fortran issue.  I will fix it asap.

Eyvaz.

 

---
Prof. Eyvaz Isaev, 
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: 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 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.  I started running
the examples, and everything was going swimmingly until I got to my
favorite, Example07, and on both boxes got the same error on the "lambda.x"
step (I inserted the relevant .f90 code) below:



running matdyn for a2F(omega) calculation...  done
  running lambda.x for lambda calculation...At line 98 of file lambda.f90
Fortran runtime error: Constant string in input format
(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)
  ^
Error condition encountered during test: exit status = 2
Aborting

 

(Fortran code)
 read (iuelph,9000) degauss1, ngauss1
9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)

 

$ECHO "  running lambda.x for lambda calculation...\c"
$LAMBDA_COMMAND < lambda.in > lambda.out
check_failure $? 

**  

I thought it might be a "check_failure" thing (I've had trouble with that
before), so I commented out all references to the exec...but it still
occurred.   Maybe a bash issue?

 

-Paul

 

  _  

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[Pw_forum] Example07

[w2agz]

Eyvaz, thanks for getting back.  Good to hear from you again.  -Paul


From: Eyvaz Isaev 
Sent: Sunday, August 29, 2010 3:36 PM
To: PWSCF Forum 
Subject: Re: [Pw_forum] Example07


Hi Paul,

No, this is a (g)fortran issue.  I will fix it asap.

Eyvaz.


---
Prof. Eyvaz Isaev, 
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: 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 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.  I started running the examples, 
and everything was going swimmingly until I got to my favorite, Example07, and 
on both boxes got the same error on the "lambda.x" step (I inserted the 
relevant .f90 code) below:

running matdyn for a2F(omega) calculation...  done
  running lambda.x for lambda calculation...At line 98 of file lambda.f90
Fortran runtime error: Constant string in input format
(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)
  ^
Error condition encountered during test: exit status = 2
Aborting

(Fortran code)
 read (iuelph,9000) degauss1, ngauss1
9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)

$ECHO "  running lambda.x for lambda calculation...\c"
$LAMBDA_COMMAND < lambda.in > lambda.out
check_failure $? 
**  
I thought it might be a "check_failure" thing (I've had trouble with that 
before), so I commented out all references to the exec...but it still occurred. 
  Maybe a bash issue?

-Paul







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[Pw_forum] PW_forum registration woes

[w2agz]

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 
would like to, if possible, register a couple of new IPs.  It's been so long 
since I "signed on" to PW_forum I've forgotten how to delete/change one's 
profile...what's worse, I've forgotten 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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[Pw_forum] PW_forum registration woes

[w2agz]

I recently underwent a major change/reassignment of my e-mail servers, and 
would like to, if possible, register a couple of new IPs.  It's been so long 
since I "signed on" to PW_forum I've forgotten how to delete/change one's 
profile...what's worse, I've forgotten 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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[Pw_forum] Example07

[w2agz]

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.  I started running the examples, 
and everything was going swimmingly until I got to my favorite, Example07, and 
on both boxes got the same error on the "lambda.x" step (I inserted the 
relevant .f90 code) below:

running matdyn for a2F(omega) calculation...  done
  running lambda.x for lambda calculation...At line 98 of file lambda.f90
Fortran runtime error: Constant string in input format
(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)
  ^
Error condition encountered during test: exit status = 2
Aborting

(Fortran code)
 read (iuelph,9000) degauss1, ngauss1
9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)

$ECHO "  running lambda.x for lambda calculation...\c"
$LAMBDA_COMMAND < lambda.in > lambda.out
check_failure $? 
**  
I thought it might be a "check_failure" thing (I've had trouble with that 
before), so I commented out all references to the exec...but it still occurred. 
  Maybe a bash issue?

-Paul
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[Pw_forum] Praseodymium Pseudopotential(s)

[w2agz]

Hi Stefano(s),

Thanks for your feedback.  I wouldn't be surprised that praseodymium would 
have similar issues as cerium.  Ce is [Xe]4f 5d 6s2  and Pr [Xe]4f3 6s2, 
and, as I mentioned below, Pr-1237 is the only lanthanide copper oxide 
perovskite that doesn't superconduct.  (The Ce copper oxides don't form in 
the same perovskite structure).
In any event, your comment that correlations in these materials are very 
cogent, and that employing a LDA+U framework is mandatory.

You mentioned "...posting pseudos on the web"...is it possible for QE users 
to submit PPs they've found handy to the QE Wiki?  I constructed a PP 
favoring the Cu 3d9 4s2 configuration which I found very useful for 
calculating ground state antiferromagnetic properties of CuO, both as 
tenorite and tetragonal rocksalt.  I generated it using the QE PP code, and 
could make it available (no guarantees, of course!).

-Paul



--
From: "Stefano de Gironcoli" 
Sent: Thursday, August 26, 2010 12:21 AM
To: "PWSCF Forum" 
Cc: "Stefano Fabris" 
Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s)

> Dear Paul,
>   I have no experience with Praseodymium but have been involved in some
> calculations with Cerium that shares with it the mixed valence nature.
>   Stefano Fabris (here in cc) generated a couple of pseudopotentials
> that were successfully used in a number of studies. 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,
>  Stefano de Gironcoli
>
>
> w2agz wrote:
>> 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 the right place to "advertize" one's 
>> publications, but I owe much to the QE community and its creators and 
>> contributors.  Contact me if you're interested in further info.
>>
>>
>>
>> The reason for this posting is as follows:
>>
>> (1)I'd like to investigate via QE-DFT the "properties" of several Pr, 
>> alkaline earth-oxide perovskites, and thus need to have an appropiate Pr 
>> pseudopotential, one that would be compatible with the PP library of QE.
>>
>> (2)Browsing the QE, Vanderbilt, Opium, Haber and Martins sites 
>> (US-PS, NC-PS), I could find "none" that were pregenerated.
>>
>> (3)Therefore, I may be "on my own," and would appreciate advice:
>>
>> a.   Is the community aware of any suitable Pr PPs I could obtain and 
>> use?
>>
>> b.  If not, I'd appreciate advice on how to generate my own, using 
>> either the "famous" ld1.x,  or a suitable equivalent
>>
>> c.   Does anyone know about or use the "Octopus" site 
>> (http://www.tddft.org/programs/octopus)
>>
>> (4)Pr is a particular pernicious element ([Xe] 4f3-6s2) .  Simply 
>> put, it can be either 3+ or 4+.or somewhere in between - the 4f states 
>> are known to hybidize extensively.  Studies I did at IBM on the Pr-1237 
>> system indicated its ground quantum state may be in some sort of "heavy 
>> fermion" configuration.  Think about it.  Why is not Pr-1237 
>> superconducting.or even metallic, even though its crystal structure is 
>> nearly identical to Y-1237?  That's the most unsolved mystery of 20th 
>> century condensed matter physics.next to why the copper oxide perovskites 
>> are superconducting at all.
>>
>>
>>
>> Finally, I remind all of the wisdom of David Vanderbilt's remark, 
>> something to the effect, "Pseudopotential generation is a black art."
>>
>>
>>
>> Paolo, can you work your magic?
>>
>>
>>
>> Ciao, -Paul
>>
>>
>> 
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
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> http://www.democritos.it/mailman/listinfo/pw_forum
> 

[Pw_forum] Praseodymium Pseudopotential(s)

[w2agz]

Thanks, Derek,

 

I'll download your Abinit PPs and let you know the results.  It will be a 
while, though.

 

I also hope Paolo will "wave his wand" as well!

 

Regards, -Paul



From: Derek Stewart 
Sent: Wednesday, August 25, 2010 7:06 PM
To: PWSCF Forum 
Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s)


Hi Paul,

I know of two Abinit pseudopotentials for Pr (one Troullier-Martins and another 
Hartwigsen-Godecker-Hutter one).  I have included them in the database of 
pseudopotentials I am constructing at Cornell.  You can find them here:

http://charter.cnf.cornell.edu/psplist.php?element=Pr

With a little bit of luck, you may be able to convert them to Quantum Espresso 
or at least gain some insight into how to construct your own.  Please note that 
I have not tried any calculations with these pseudopotentials, so I can't 
attest to their accuracy.  Paolo may be able to use his magic to construct 
something much better.

If you end up testing them out, please let me know the results so I can include 
that info in the database.  If you convert them to other formats, I would be 
interested in those files as well.

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 (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 the right place to "advertize" one's 
publications, but I owe much to the QE community and its creators and 
contributors.  Contact me if you're interested in further info.

   

  The reason for this posting is as follows:

  (1)I'd like to investigate via QE-DFT the "properties" of several Pr, 
alkaline earth-oxide perovskites, and thus need to have an appropiate Pr 
pseudopotential, one that would be compatible with the PP library of QE.

  (2)Browsing the QE, Vanderbilt, Opium, Haber and Martins sites (US-PS, 
NC-PS), I could find "none" that were pregenerated.

  (3)Therefore, I may be "on my own," and would appreciate advice:

  a.   Is the community aware of any suitable Pr PPs I could obtain and use?

  b.  If not, I'd appreciate advice on how to generate my own, using either 
the "famous" ld1.x,  or a suitable equivalent

  c.   Does anyone know about or use the "Octopus" site 
(http://www.tddft.org/programs/octopus)

  (4)Pr is a particular pernicious element ([Xe] 4f3-6s2) .  Simply put, it 
can be either 3+ or 4+.or somewhere in between - the 4f states are known to 
hybidize extensively.  Studies I did at IBM on the Pr-1237 system indicated its 
ground quantum state may be in some sort of "heavy fermion" configuration.  
Think about it.  Why is not Pr-1237 superconducting.or even metallic, even 
though its crystal structure is nearly identical to Y-1237?  That's the most 
unsolved mystery of 20th century condensed matter physics.next to why the 
copper oxide perovskites are superconducting at all.

   

  Finally, I remind all of the wisdom of David Vanderbilt's remark, something 
to the effect, "Pseudopotential generation is a black art."

   

  Paolo, can you work your magic?

   

  Ciao, -Paul


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[Pw_forum] Praseodymium Pseudopotential(s)

[w2agz]

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 the right place to "advertize" one's 
publications, but I owe much to the QE community and its creators and 
contributors.  Contact me if you're interested in further info.

 

The reason for this posting is as follows:

(1)I'd like to investigate via QE-DFT the "properties" of several Pr, 
alkaline earth-oxide perovskites, and thus need to have an appropiate Pr 
pseudopotential, one that would be compatible with the PP library of QE.

(2)Browsing the QE, Vanderbilt, Opium, Haber and Martins sites (US-PS, 
NC-PS), I could find "none" that were pregenerated.

(3)Therefore, I may be "on my own," and would appreciate advice:

a.   Is the community aware of any suitable Pr PPs I could obtain and use?

b.  If not, I'd appreciate advice on how to generate my own, using either 
the "famous" ld1.x,  or a suitable equivalent

c.   Does anyone know about or use the "Octopus" site 
(http://www.tddft.org/programs/octopus)

(4)Pr is a particular pernicious element ([Xe] 4f3-6s2) .  Simply put, it 
can be either 3+ or 4+.or somewhere in between - the 4f states are known to 
hybidize extensively.  Studies I did at IBM on the Pr-1237 system indicated its 
ground quantum state may be in some sort of "heavy fermion" configuration.  
Think about it.  Why is not Pr-1237 superconducting.or even metallic, even 
though its crystal structure is nearly identical to Y-1237?  That's the most 
unsolved mystery of 20th century condensed matter physics.next to why the 
copper oxide perovskites are superconducting at all.

 

Finally, I remind all of the wisdom of David Vanderbilt's remark, something to 
the effect, "Pseudopotential generation is a black art."

 

Paolo, can you work your magic?

 

Ciao, -Paul
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