uang, Xu
Sent: Sunday, April 16, 2017 3:03:03 AM
To: pw_forum@pwscf.org
Subject: [Pw_forum] Plot the dielectric function and polarization charge under
solvent model
Hi all,
I've installed the continuum solvent (SCCS) package for QE-6.1. I'm wondering
how to plot the 2D/3D dielectric
Hi all,
I've installed the continuum solvent (SCCS) package for QE-6.1. I'm wondering
how to plot the 2D/3D dielectric function and polarization charge in a similar
way shown in the Figure 2 and Figure 4 in the reference: O. Andreussi, I. Dabo
and N. Marzari, J. Chem. Phys. 136, 064102 (2012).
Hello friends,
I have a doubts in QE that how to plot charge density individually only for
the bands which are crossing the Fermi level like Fermi surfaces..
--
With Regards,
*Mr. Vipin Kumar*
Ph*.*D*.* Research Scholar of Applied Physics *&* Ph.D. Councillor of
Science Dept.*,*
*E-mail
Dear all,
I am trying to plot the figure 3 in the manuscript PRL 112, 157601 (2014)
It involves the coefficients outlined in equation 1. How are the
coefficients calculated using QE?
Looking forward to a reply.
Thanks and Regards
Anuja Chanana
___
Pw_foru
Dear All,
I am trying to compute Wannier functions. Unfortunately I didn’t managed to
make wannier90 work (the code does not converges after 1000 iterations),
therefore I switched to cp.x. I performed a SCF calculation at first (to obtain
a converged KS ground state), then a CP-WF calculation wi
Dear all
During the fermi surface plot of the PP/example02, in the last step of
bands_FS.x , I found a
problem as follows, could you give some hints ?
There are no errors in the previous three steps.
First, I do a scf calculation using the pw.x
ni.scf_SP.out, the in
Dear all
During the fermi surface plot of the PP/example02, in the last step of
bands_FS.x , I found a problem as follows, could you give some hints ?
There are no errors in the previous three steps.
First, I do a scf calculation using the pw.x
ni.scf_SP.out, the input
Dear pw_forum users,I am trying to plot the density of wannier functions
with cp.x. I couldn't find any example, can someone provide me a sample input
file? Mine that is edited according to the input parameters description seem
not correct. Thank you very much.
Best regard, Jinfan
-
Dear PWSCF forum,
I want to calculate the average value of the position operator in the
gamma->X direction for several k-points in an orthorhombic supercell.
Directly using wavefunctions has given me a huge amount of trouble so now I
wish to try doing so using thecharge density n_{j,k}(x). The sy
On Mon, 2012-11-12 at 15:53 +, Yi Yao wrote:
> from printout_base_init : error #43
> error in opening unit, check outdir
> Does anyone know what this problem is?
I don't, but I would locate where this error is issued and
would print what "outdir" looks like
P.
--
Paol
Hi all,
I am using cp.x(4.3.2) with wannier function.
I can run the simulation with the wannier function. While, when I try to plot
the density of wannier functions, problems happened. I set my calwf = 1, nwf =
1 and wffort = 40.
And then add a card at the end
PLOT_WANNIER
1
while, the output t
Dear User,
your (unsigned) post is not informative enough. Please take a few minutes
to read here:
http://www.quantum-espresso.org/?page_id=26#1.0
and then provide some useful information, such as, for instance, code that you
are using (input of what? pw.x? bands.x? other?), relevant parts o
dear all
i want to run input of band for plot of band structure ?and consider 300 kpoint
in input file.(kind of crystal).
but why see 100 kpoint in output file of band just??
?
Best Regards.
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Thank you very much
Carmine
On Mon, 2011-04-11 at 13:53 +0200, Carmine Autieri wrote:
> LSDA: k-point and spin polarization to be plotted
> (spin-up and spin-down correspond to different k-points!)
>
> but which are these different k-points?
the first half are spin up, the second half spin down.
e.g. for Gamma: kpoint=1
Dear all,
I am a phd student an I am new on this forum. I want to know how can I plot the
wavefunction in the real space in LSDA.
I found in the forum that I can use
plot_num = 7
kpoint = 1 (Gamma point if I understood well)
lsign = .true.
kband = band near fermi level
but how can I distingue
Thank you very much for the answer Prof. Giannozzi,
Julen Iba?ez
University of the Basque Country
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Julen Ibanez Azpiroz wrote:
> I was wondering if there is an option in quantum-espresso to plot
> the contribution of these atomic orbitals in 3D (at certain k point
> and certain band value) in the way that pp.x plots the entire eigenstate
not that I know
P.
--
Paolo Giannozzi, Democritos and
Hello
I wanted to plot the 3D shape of an eigenstate at certain k point and
certain band value. I used pp.x with 'plot_num=7' which plots the square of
the eigenstate and the result was very nice (I used XCRYSDEN), but it is
difficult for me to distinguish between the contribution of different at
Dear developers and users:
How can I get the wave functions of top valence band and bottom conduction
band? I want to plot the functions at some special points like gamma.
Thanks!
S.D.Wang
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use the post processing program pp.x.
for the input you can use something like this:
&INPUTPP
prefix='Ge64-k8',
outdir='/home/jfbinder/Ge/xps/cube8/temp/'
filplot = 'wave.dat',
plot_num = 7,
kpoint = 1,
kband=294,
lsign=.true.
/
&PLOT
nfile = 1,
fileout = 'wa
Dear PWSCF users.
I want to plot ELF (electron localization function) in 2D figure.
I found some points of values of ELF are negative.
I think it should be 0 < ELF(x) < 1.0.
I used USPP pseudo potential.
Can't we use USPP pseudo potential for ELF calculation ?
Sincerely.
Yukihiro Okuno.
On Apr 2, 2009, at 14:45 , yukihiro_okuno at fujifilm.co.jp wrote:
> Can't we use USPP pseudo potential for ELF calculation ?
didn't you notice a message
warning: elf + US not fully implemented
in the output file? See also:
http://www.democritos.it/pipermail/pw_forum/2008-July/009537.html
Dear Mansoureh,
A better way to put the graphs into WORD is to first convert the eps
file into png (or other format like jpg. Personally I prefer png for its
small file size and lossless compression). To do this, if you are
Windows user, Photoshop will work fine. If you use Linux, GIMP can also
pe
Dear all
I am using gnuplot to plot DOS plots,but when I make its output as a
postscript file and then use it to make its pdf and send it to word.doc ,its
resolution decreases.Does anyone a good sugesstion to solve this problem?
good luck
Mansoureh
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An HTML at
Dear list members,
i have written a small python /script-program to convert the matdyn output
matdyn.freq into a two-column format that I want to share with you.
This can easily be plotted by xmgrace, gnuplot etc.
For simplicity I took the absolute value of the k-vector, so one has to
modify th
Hi,
what do you usually do to convert the *.freq file, that comes from
matdyn.x ?
I found an old post from Eyvaz Isaev from (Feb 4 2007), but
couldn't fetch the attachments from the archive.
Cheers
Marcel
Marcel Mohr
Dear Marcel,
I will send you all files and script asap.
Bests,
Eyvaz
--- Marcel Mohr wrote:
> Hi,
>
> what do you usually do to convert the *.freq file,
> that comes from
> matdyn.x ?
>
> I found an old post from Eyvaz Isaev from (Feb 4
> 2007), but
> couldn't fetch the attachments from t
:45 PM
Subject: Re: [Pw_forum] Plot phonon dispersion
Hi Igor,
Attached are a small program and a gnuplot script to visualize the phonon
spectrum.
If you still use a version <3.0 please let me know.
As concerns conditions I would be happy if you somehow mention the author.
We all are cra
I have mistaken with gnuplot version: it is 4.2.rc4
Bests,
Eyvaz
- Original Message
From: Eyvaz Isaev
To: pw_forum at pwscf.org
Sent: Sunday, February 4, 2007 2:12:45 PM
Subject: Re: [Pw_forum] Plot phonon dispersion
Hi Igor,
Attached are a small program and a gnuplot script to
can download gnuplot 4.1.rc4 (see www.gnuplot.info) , and compile it (it is
easy). It has some nice new features compare to 4.0.
Bests,
Eyvaz.
- Original Message
From: Igor R. Shein
To: pw_forum at pwscf.org
Sent: Wednesday, January 31, 2007 12:00:02 PM
Subject: Re: [Pw_forum] Plot pho
Hi, Eyvas,
And as and on conditions it is possible to receive these programs?
Igor
Eyvaz Isaev ?:
> Hi,
>
> How it is possible (for example - plotband) from .freq to
> construct the postscript plot file for a phonon dispersion ?
>
> It is possible, as example, using my little prog
How it is possible (for example - plotband) from .freq to
construct the postscript plot file for a phonon dispersion ?
Igor Shein
Hi,
How it is possible (for example - plotband) from .freq to
construct the postscript plot file for a phonon dispersion ?
It is possible, as example, using my little program and script.
Bests,
Eyvaz.
Igor Shein
___
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P
On Wed, 2006-07-12 at 12:49 -0700, Tianshu Li wrote:
> Dear PWSCF users and developers:
>
> In running post-processing pp.x, I got an error message "from
> local_dos : error # 1
> k must be zero" when calculating |psi|^2 for a non-zero K point.
> I've searched the code "local_d
Dear PWSCF users and developers:
In running post-processing pp.x, I got an error message "from
local_dos : error # 1
k must be zero" when calculating |psi|^2 for a non-zero K point.
I've searched the code "local_dos.F90" and find that the non-zero K
point does not seem to be a
Hi
> Well, I have not used the bands.x program, but you can obtain a "clean"
> bands file, i.e., one containing only the k-points coordinates and the
> ordered eigenvalues -along with an estimate crossing- using pp.x
>
> &inputpp
> tmp_dir='your_tmp_dir'
> prefix='your_prefix'
> filband='your_desi
Dear Zyli,
Well, I have not used the bands.x program, but you can obtain a "clean"
bands file, i.e., one containing only the k-points coordinates and the
ordered eigenvalues -along with an estimate crossing- using pp.x
&inputpp
tmp_dir='your_tmp_dir'
prefix='your_prefix'
filband='your_desired_
Dear PWscf users:
When i finished a nscf calculation for bands, how
can I use bin/bands.x and bin/band_plot.x to plot it?
Thanks!
ZYLI
===
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