<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">Hi <br>
</div>
<div class="moz-cite-prefix">the issue has been fixed in the
developement version. <br>
</div>
<div class="moz-cite-prefix">you can download the the develop
version of QE from gitlab <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><a class="moz-txt-link-freetext" href="https://gitlab.com/QEF/q-e">https://gitlab.com/QEF/q-e</a><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">or github. <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><a class="moz-txt-link-freetext" href="https://github.com/QEF/q-e/tree/develop">https://github.com/QEF/q-e/tree/develop</a></div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">hope it helps <br>
</div>
<div class="moz-cite-prefix">best regards - Pietro<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/4/19 1:53 PM, Hussain Ali wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CALLjSMkauLwV8d2HdHka893hAUSuM8yf0QEh7jjkWr9C8k=g0g@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<pre>subject: problem in cppp.x executable<a href="https://lists.quantum-espresso.org/pipermail/developers/2011-February/000102.html" moz-do-not-send="true">
</a>
Dear QE Developers,
I am getting an error while post processing using cppp.x
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cppp (1):
Cannot open file ./tmp//h2o_51.save/data-file.xml
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
</pre>
<div>Hussain</div>
<div>MS student</div>
<div>QAU, Islamabad Pakistan.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Nov 4, 2019 at 4:01 PM
<<a href="mailto:users-request@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users-request@lists.quantum-espresso.org</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
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When replying, please edit your Subject line so it is more
specific<br>
than "Re: Contents of users digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. relation between Hubbard-U and core charge? (Malte
Sachs)<br>
2. Re: DFT + U not working on Sn 4d (Ari P Seitsonen)<br>
3. Re: Error in interploation of IFCs by matdyn.x (Lorenzo
Paulatto)<br>
4. Plotting a 3D band plot using Quantum Espresso (Vasilios
Passias)<br>
5. Re: How to plot phonon band structure with LO-TO
splitting<br>
(Lorenzo Paulatto)<br>
6. compiling GPU enabled version of QE:<br>
q-e-gpu-qe-gpu-6.4.1a1.tar.gz (Mohammad Moaddeli)<br>
7. Re: How to plot phonon band structure with LO-TO
splitting<br>
(Dr. K. C. Bhamu)<br>
8. Re: How to plot phonon band structure with LO-TO
splitting<br>
(Lorenzo Paulatto)<br>
9. Re: How to plot phonon band structure with LO-TO
splitting<br>
(Dr. K. C. Bhamu)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 3 Nov 2019 14:59:47 +0100<br>
From: Malte Sachs <<a
href="mailto:malte.sachs@chemie.uni-marburg.de"
target="_blank" moz-do-not-send="true">malte.sachs@chemie.uni-marburg.de</a>><br>
To: Quantum Espresso users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] relation between Hubbard-U and core
charge?<br>
Message-ID:<br>
<<a
href="mailto:e9fb07ea-4977-10e7-41aa-c7da7412480c@chemie.uni-marburg.de"
target="_blank" moz-do-not-send="true">e9fb07ea-4977-10e7-41aa-c7da7412480c@chemie.uni-marburg.de</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
Dear DFT+U experts,<br>
<br>
I am testing the hp.x code of the QE 6.4.1 version by
calculating the <br>
Hubbard-U of simple binary actinides compounds in a
"self-consistent"? <br>
way. Within the same crystal structure and the same counter
ions I find <br>
a perfect linear dependency of the U on the core charge Z of
the <br>
actinide ions. I am a little bit surprised about this result.
However, I <br>
am not sure if this is surprising at all. I would thankful for
any help <br>
or hints regarding this issue.<br>
<br>
Best regards,<br>
<br>
Malte Sachs<br>
<br>
-- <br>
Malte Sachs<br>
Anorganische Chemie, Fluorchemie<br>
Philipps-Universit?t Marburg<br>
Hans-Meerwein-Stra?e 4<br>
35032 Marburg (Paketpost: 35043 Marburg)<br>
Tel.: +49 (0)6421 28 - 25 68 0<br>
<a href="http://www.uni-marburg.de/fb15/ag-kraus/"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://www.uni-marburg.de/fb15/ag-kraus/</a><br>
<br>
<br>
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<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Sun, 3 Nov 2019 15:56:34 +0100 (CET)<br>
From: Ari P Seitsonen <<a
href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank"
moz-do-not-send="true">Ari.P.Seitsonen@iki.fi</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] DFT + U not working on Sn 4d<br>
Message-ID: <<a
href="mailto:alpine.DEB.2.21.1911031548430.10352@kubo.chimie.ens.fr"
target="_blank" moz-do-not-send="true">alpine.DEB.2.21.1911031548430.10352@kubo.chimie.ens.fr</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
<br>
Dear ?, (please read the instructions about posting to this
Forum, signing<br>
and affiliation)<br>
<br>
Does your pseudo potential or PAW data set include the d
orbital in the <br>
valence of the atomic species? If yes, did you check in the
file <br>
'Modules/set_hubbard_l.f90' that the l for the element in
question is set? <br>
At least in version 6.4 of QE I did not find 'Sn'. If needed,
please <br>
modify the file, recompile and try again.<br>
<br>
Well, I am just guessing...<br>
<br>
Greetings,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a
href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank"
moz-do-not-send="true">Ari.P.Seitsonen@iki.fi</a> / <a
href="http://www.iki.fi/~apsi/" rel="noreferrer"
target="_blank" moz-do-not-send="true">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Sup?rieure (ENS), D?partement de Chimie,
Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Sat, 2 Nov 2019, ?? ??? wrote:<br>
<br>
> <br>
> Hello,<br>
> <br>
> As indicated in the literature (for example <a
href="https://www.sciencedirect.com/science/article/pii/S0927025616300672"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://www.sciencedirect.com/science/article/pii/S0927025616300672</a>)
people apply a Hubbard potential around 8<br>
> or 9 eV to correct the band gap of pure SnS2 from around
1.3 eV with only GGA to around 2 eV after applying U.<br>
> <br>
> Knowing that Sn d orbital is closed shell orbital (d10),
I applied U of 9 eV but band gap is not changing unlike what
is reported in the literature, is it<br>
> because it is closed shell, if so why it worked for other
people ?<br>
> <br>
> I'm attaching the result of the calculation with and
without U, and the density of states for both which look the
same.<br>
> <br>
> Best<br>
> <br>
> [mdnform?OpenForm&sender=<a
href="mailto:bouzid@skku.edu" target="_blank"
moz-do-not-send="true">bouzid@skku.edu</a>&receiver=<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>&key=E455F3F7280BDC0A492584A6004F55D7]<br>
><br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sun, 3 Nov 2019 16:17:48 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com"
target="_blank" moz-do-not-send="true">paulatz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Error in interploation of IFCs by
matdyn.x<br>
Message-ID: <<a
href="mailto:6e34db17-969d-0304-bf0a-de82289f01e0@gmail.com"
target="_blank" moz-do-not-send="true">6e34db17-969d-0304-bf0a-de82289f01e0@gmail.com</a>><br>
Content-Type: text/plain; charset=gbk; format=flowed<br>
<br>
It could be a problem in the conversion script, I only tested
it on the <br>
examples that I used it for. If you send me the data required
to <br>
reproduce your calculation I can have a look<br>
<br>
cheers<br>
<br>
On 11/1/19 5:36 AM, Hao Gao wrote:<br>
> Dear all,<br>
> <br>
> l am working on calculating anharmonic superconducting
Tc. I have <br>
> obtained anharmonic 2nd-order IFCs in phonopy's format.
Then I use <br>
> import_phonopy_qe.py in d3q to convert phonopy's IFC to
QE format and <br>
> phonon dispersions can be calculated by matdyn.x in QE.
For 2x2x2 <br>
> supercell, the dispersions calculated by phonopy and
matdyn.x are same. <br>
> However, for 3x3x3 supercell, there are lager imaginary
modes after <br>
> matdyn.x's interpolation while the phononpy's results are
OK. How to <br>
> solve the issue?<br>
> <br>
> I have attached the phonon dispersions.<br>
> <br>
> Sincerely,<br>
> Hao Gao<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 3 Nov 2019 20:52:47 -0600<br>
From: Vasilios Passias <<a
href="mailto:billy.passias@gmail.com" target="_blank"
moz-do-not-send="true">billy.passias@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Plotting a 3D band plot using Quantum
Espresso<br>
Message-ID:<br>
<CA+BV=ck=ZVAtDiuoR+JahGr4sRE5XpMXszUQ+8Ecn=<a
href="mailto:GvzrBzTA@mail.gmail.com" target="_blank"
moz-do-not-send="true">GvzrBzTA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello everyone.<br>
<br>
I want to plot a 3D band structure, by which I mean I want to
plot the<br>
Energy vs (kx,ky), using Quantum Espresso. I have the
following band<br>
calculation and band post-processing input files attached in
this message.<br>
<br>
Everything works fine when I run these two files. As expected
I get a file<br>
for each band (302 in total).<br>
<br>
After merging all of these files into a single<br>
file, Na3Bi_100_nlayer3_vac8A.bands.dat, I try to run
plotband.x with this<br>
file there's an error: (STOP Error reading file header). I
believe that<br>
this file does not have the right format to be used in
plotband.x.<br>
<br>
Is there a standard way to obtain a 3D plot band using these
input files?<br>
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&CONTROL<br>
calculation = 'bands',<br>
restart_mode = 'from_scratch',<br>
pseudo_dir = '/home/passias2/qe-6.3/pseudo/'<br>
verbosity = 'high',<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 24,<br>
ntyp = 2,<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
degauss = 1.0d-4<br>
ecutwfc = 40.0,<br>
ecutrho = 160.0,<br>
nbnd = 302,<br>
noncolin = .true.<br>
lspinorb = .true.<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0d-8,<br>
mixing_beta = 0.1<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Na 22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF<br>
<br>
CELL_PARAMETERS angstrom<br>
5.44800000000000 0.00000000000000 0.00000000000000<br>
0.00000000000000 9.65500000000000 0.00000000000000<br>
0.00000000000000 0.00000000000000 20.58161706618033<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Na 0.0000000000 2.4137500000 4.0000000000<br>
Na 0.0000000000 7.2412500000 4.0000000000<br>
Na 2.7240000000 5.6288650000 5.5727021333<br>
Na 0.0000000000 0.8013650000 7.1454042665<br>
Na 0.0000000000 4.0261350000 7.1454042665<br>
Na 2.7240000000 8.8536350000 5.5727021333<br>
Bi 2.7240000000 2.4137500000 5.5727021333<br>
Bi 0.0000000000 7.2412500000 7.1454042665<br>
Na 2.7240000000 2.4137500000 8.7181063998<br>
Na 2.7240000000 7.2412500000 8.7181063998<br>
Na 0.0000000000 5.6288650000 10.2908085331<br>
Na 2.7240000000 0.8013650000 11.8635106664<br>
Na 2.7240000000 4.0261350000 11.8635106664<br>
Na 0.0000000000 8.8536350000 10.2908085331<br>
Bi 0.0000000000 2.4137500000 10.2908085331<br>
Bi 2.7240000000 7.2412500000 11.8635106664<br>
Na 0.0000000000 2.4137500000 13.4362127996<br>
Na 0.0000000000 7.2412500000 13.4362127996<br>
Na 2.7240000000 5.6288650000 15.0089149329<br>
Na 0.0000000000 0.8013650000 16.5816170662<br>
Na 0.0000000000 4.0261350000 16.5816170662<br>
Na 2.7240000000 8.8536350000 15.0089149329<br>
Bi 2.7240000000 2.4137500000 15.0089149329<br>
Bi 0.0000000000 7.2412500000 16.5816170662<br>
<br>
K_POINTS crystal_c<br>
4<br>
0.5 0.295368 0.0 10<br>
0.0 0.0 0.0 10<br>
0.66667 0.0 0.0 10<br>
0.0 0.0 0.0 10<br>
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&BANDS<br>
prefix = 'pwscf'<br>
outdir = '.'<br>
plot_2d = .true.<br>
filband = 'Na3Bi_100_nlayer3_vac8A.bands.dat'<br>
/<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Mon, 4 Nov 2019 09:15:38 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com"
target="_blank" moz-do-not-send="true">paulatz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] How to plot phonon band structure with
LO-TO<br>
splitting<br>
Message-ID: <<a
href="mailto:299a1348-1797-6677-bd45-1e0a0f8499ad@gmail.com"
target="_blank" moz-do-not-send="true">299a1348-1797-6677-bd45-1e0a0f8499ad@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
> Could someone please guide me how to plot phonon band
structure with the <br>
> LO-TO splitting?<br>
<br>
LO-TO splitting is automatically included if you do the phonon
<br>
calculation for an insulator (i.e. no smearing in pw.x)<br>
<br>
kind regards<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Mon, 4 Nov 2019 12:00:10 +0330<br>
From: Mohammad Moaddeli <<a
href="mailto:mohammad.moaddeli@gmail.com" target="_blank"
moz-do-not-send="true">mohammad.moaddeli@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] compiling GPU enabled version of QE:<br>
q-e-gpu-qe-gpu-6.4.1a1.tar.gz<br>
Message-ID:<br>
<<a
href="mailto:CANfJyHR1ojFBLO%2Bc9Tq3qpBjFMZMaZ0iJvqDu_44Pjf9%2B92NaA@mail.gmail.com"
target="_blank" moz-do-not-send="true">CANfJyHR1ojFBLO+c9Tq3qpBjFMZMaZ0iJvqDu_44Pjf9+92NaA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
Thanks to the discussions with Pietro, I could successfully
install QE on a<br>
supermicro x10, xeon E5-2650, NVIDIA GTX 1080 ti system
(CentOS 7.7) with<br>
following steps:<br>
<br>
1) download the graphic card driver from NVIDIA website
(version 430 for<br>
me) and install it.<br>
2) type "nvidia-smi" and " pgaccelinfo " in terminal to check
if the driver<br>
is installed correctly.<br>
3) install PGI compiler with all of its components. (for me,
the 19.4<br>
version is installed)<br>
4) install CUDA (PGI has cuda itself, but I downloaded CUDA
10.1 from<br>
NVIDIA website and installed it separately because it did not
respond, and<br>
I do not know the reason).<br>
5) download the GPU-enable of QE code (for me,<br>
q-e-gpu-qe-gpu-6.4.1a1.tar.gz).<br>
6) run ./configure ,for me:<br>
./install/configure FC=pgf90 --with-cuda=/usr/local/cuda-10.1<br>
--with-cuda-runtime=10.1 --with-cuda-cc=60 --enable-openmp<br>
--with-scalapack=no<br>
p.s.: set "--with-cuda-cc= " from the output of pgaccelinfo.<br>
7) make ...<br>
<br>
<br>
Mohammad Moaddeli<br>
Shiraz University<br>
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<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Mon, 4 Nov 2019 13:59:11 +0530<br>
From: "Dr. K. C. Bhamu" <<a
href="mailto:kcbhamu85@gmail.com" target="_blank"
moz-do-not-send="true">kcbhamu85@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] How to plot phonon band structure with
LO-TO<br>
splitting<br>
Message-ID:<br>
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<br>
Dear Lorenzo,<br>
<br>
My motive is to plot phonon band structure with and without
LO-TO<br>
splitting in a single plot and I would run (may be wrong but
giving it a<br>
try) two separate gamma calculation one with epsil=.false.
and other with .<br>
true. for this.<br>
<br>
If you have any previous experience then you can save my
computational time.<br>
<br>
regards<br>
Bhamu<br>
<br>
<br>
On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <<a
href="mailto:paulatz@gmail.com" target="_blank"
moz-do-not-send="true">paulatz@gmail.com</a>> wrote:<br>
<br>
> > Could someone please guide me how to plot phonon
band structure with the<br>
> > LO-TO splitting?<br>
><br>
> LO-TO splitting is automatically included if you do the
phonon<br>
> calculation for an insulator (i.e. no smearing in pw.x)<br>
><br>
> kind regards<br>
><br>
> --<br>
> Lorenzo Paulatto - Paris<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
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------------------------------<br>
<br>
Message: 8<br>
Date: Mon, 4 Nov 2019 09:44:41 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com"
target="_blank" moz-do-not-send="true">paulatz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] How to plot phonon band structure with
LO-TO<br>
splitting<br>
Message-ID: <<a
href="mailto:4b0432bd-d65f-316d-2212-4cebab898352@gmail.com"
target="_blank" moz-do-not-send="true">4b0432bd-d65f-316d-2212-4cebab898352@gmail.com</a>><br>
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<br>
you can just edit by hand the dyn1 file and remove the
dielectric <br>
constants and effective charges, then rerun q2r<br>
<br>
regards<br>
<br>
On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote:<br>
> Dear Lorenzo,<br>
> <br>
> My motive is to plot phonon band structure with and
without LO-TO <br>
> splitting in a single plot and I would run (may be ?wrong
but giving it <br>
> a try)two separate gamma calculation one with
epsil=.false. and other <br>
> with .true.for this.<br>
> <br>
> If you have any previous experiencethen you can save my
computational time.<br>
> <br>
> regards<br>
> Bhamu<br>
> <br>
> <br>
> On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <<a
href="mailto:paulatz@gmail.com" target="_blank"
moz-do-not-send="true">paulatz@gmail.com</a> <br>
> <mailto:<a href="mailto:paulatz@gmail.com"
target="_blank" moz-do-not-send="true">paulatz@gmail.com</a>>>
wrote:<br>
> <br>
> > Could someone please guide me how to plot phonon
band structure with the <br>
> > LO-TO splitting?<br>
> <br>
> LO-TO splitting is automatically included if you do
the phonon<br>
> calculation for an insulator (i.e. no smearing in
pw.x)<br>
> <br>
> kind regards<br>
> <br>
> -- <br>
> Lorenzo Paulatto - Paris<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX<br>
> (<a href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a><br>
> <<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://www.max-centre.eu/quantum-espresso</a>>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> <mailto:<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
> <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
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> <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
------------------------------<br>
<br>
Message: 9<br>
Date: Mon, 4 Nov 2019 14:14:38 +0530<br>
From: "Dr. K. C. Bhamu" <<a
href="mailto:kcbhamu85@gmail.com" target="_blank"
moz-do-not-send="true">kcbhamu85@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] How to plot phonon band structure with
LO-TO<br>
splitting<br>
Message-ID:<br>
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<br>
Thank you very much Dear Lorenzo.<br>
I will do it.<br>
<br>
Regards<br>
Bhamu<br>
<br>
<br>
On Mon, Nov 4, 2019 at 2:15 PM Lorenzo Paulatto <<a
href="mailto:paulatz@gmail.com" target="_blank"
moz-do-not-send="true">paulatz@gmail.com</a>> wrote:<br>
<br>
> you can just edit by hand the dyn1 file and remove the
dielectric<br>
> constants and effective charges, then rerun q2r<br>
><br>
> regards<br>
><br>
> On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote:<br>
> > Dear Lorenzo,<br>
> ><br>
> > My motive is to plot phonon band structure with and
without LO-TO<br>
> > splitting in a single plot and I would run (may be
wrong but giving it<br>
> > a try)two separate gamma calculation one with
epsil=.false. and other<br>
> > with .true.for this.<br>
> ><br>
> > If you have any previous experiencethen you can save
my computational<br>
> time.<br>
> ><br>
> > regards<br>
> > Bhamu<br>
> ><br>
> ><br>
> > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <<a
href="mailto:paulatz@gmail.com" target="_blank"
moz-do-not-send="true">paulatz@gmail.com</a><br>
> > <mailto:<a href="mailto:paulatz@gmail.com"
target="_blank" moz-do-not-send="true">paulatz@gmail.com</a>>>
wrote:<br>
> ><br>
> > > Could someone please guide me how to plot
phonon band structure<br>
> with the<br>
> > > LO-TO splitting?<br>
> ><br>
> > LO-TO splitting is automatically included if you
do the phonon<br>
> > calculation for an insulator (i.e. no smearing
in pw.x)<br>
> ><br>
> > kind regards<br>
> ><br>
> > --<br>
> > Lorenzo Paulatto - Paris<br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX<br>
> > (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a><br>
> > <<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://www.max-centre.eu/quantum-espresso</a>>)<br>
> > users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> > <mailto:<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
> > <a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a><br>
> )<br>
> > users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
> > <a
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rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> ><br>
><br>
> --<br>
> Lorenzo Paulatto - Paris<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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