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<p>p.s. to convert from 1/bohr² to 1/Ų you just have to multiply by
(1/0.529...)²<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 5/12/23 10:05, Lorenzo Paulatto
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:6c6c02bb-c044-5671-7756-1a8e73a066dc@cnrs.fr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
On 5/11/23 22:33, Karkee, Rijan wrote:<br>
<blockquote type="cite"
cite="mid:5f651ec981c04217bf0ebdcc2c1bc108@lanl.gov">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div id="divtagdefaultwrapper"
style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;"
dir="ltr">
<p>Hi Lorenzo,</p>
<p><br>
</p>
<p>I saw your tutorial and input files. So it produces Raman
tensor for each displaced atom so if there are 10 atoms then
I have to generate for all. <br>
</p>
<p><br>
</p>
<p>Quick question, for each atom I see there are three
different tensor. How can we generate the other two? </p>
</div>
</blockquote>
<p><br>
</p>
<p>The Raman tensor has dimension 3x3x(3*nat), it corresponds to
deriving teh dielectric matrix (3x3) with respect to the
displacement of each atom (nat) along eahc cartesian direction
(3), or equivalently along each phonon polarization (3*nat, but
then you need to rotate it to cartesian coordinates). <br>
</p>
<p><br>
</p>
<p>In the example, I only derive epsilon w.r.t. the first atom
along direction x. Because Silicon is so symmetric, all the
other components of the tensor look are identical but rotated.
This is not true in general, however, if the system has
symmetry, it is always possible to use it to reduce the amount
of computation, but it takes some human time, at least once, to
write a code that does it.</p>
<p>hth<br>
</p>
<p><br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:5f651ec981c04217bf0ebdcc2c1bc108@lanl.gov">
<div id="divtagdefaultwrapper"
style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;"
dir="ltr">
<p>The magnitude looks same but seems rotated by some matrix.
And how does one converts au^-1 in cartesian axis to A^2?
For example in below, <span>2.524312370 has been converted
into <span>0.166309336301E+02</span> but I could not
understand the conversion. <br>
</span></p>
<p><span><br>
</span></p>
<p><br>
</p>
<p><br>
</p>
<div> Raman tensor (au^-1) in cartesian axis <br>
<br>
atom 1<br>
( 0.000000000 0.000000000
0.000000000 )<br>
( 0.000000000 0.000000000
2.524312370 )<br>
( 0.000000000 2.524312370
0.000000000 )<br>
<br>
( 0.000000000 0.000000000
2.524312370 )<br>
( -0.000000000 -0.000000000
-0.000000000 )<br>
( 2.524312370 0.000000000
-0.000000000 )<br>
<br>
( 0.000000000 2.524312370
0.000000000 )<br>
( 2.524312370 0.000000000
-0.000000000 )<br>
( 0.000000000 -0.000000000
0.000000000 )<br>
<br>
atom 2<br>
( 0.000000000 -0.000000000
-0.000000000 )<br>
( -0.000000000 -0.000000000
-2.493208807 )<br>
( -0.000000000 -2.493208807
-0.000000000 )<br>
<br>
( -0.000000000 -0.000000000
-2.493208807 )<br>
( -0.000000000 -0.000000000
0.000000000 )<br>
( -2.493208807 0.000000000
-0.000000000 )<br>
<br>
( 0.000000000 -2.493208807
-0.000000000 )<br>
( -2.493208807 0.000000000
0.000000000 )<br>
( -0.000000000 -0.000000000
-0.000000000 )<br>
<br>
<br>
Raman tensor (A^2)<br>
<br>
atom # 1 pol. 1<br>
0.603445027917E-14 0.566872601983E-14
0.896024435392E-14<br>
0.347438046377E-14 0.603445027917E-14
0.166309336301E+02<br>
0.182862129672E-15 0.166309336301E+02
0.603445027917E-14<br>
atom # 1 pol. 2<br>
0.128003490770E-14 0.182862129672E-15
0.166309336301E+02<br>
-0.548586389016E-15 -0.182862129672E-15
-0.274293194508E-14<br>
0.166309336301E+02 0.603445027917E-14
-0.148118325034E-13<br>
atom # 1 pol. 3<br>
0.603445027917E-14 0.166309336301E+02
0.603445027917E-14<br>
0.166309336301E+02 0.603445027917E-14
-0.182862129672E-15<br>
0.310865620442E-14 -0.603445027917E-14
0.896024435392E-14</div>
<br>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
users <a class="moz-txt-link-rfc2396E"
href="mailto:users-bounces@lists.quantum-espresso.org"
moz-do-not-send="true"><users-bounces@lists.quantum-espresso.org></a>
on behalf of Lorenzo Paulatto <a
class="moz-txt-link-rfc2396E"
href="mailto:lorenzo.paulatto@cnrs.fr"
moz-do-not-send="true"><lorenzo.paulatto@cnrs.fr></a><br>
<b>Sent:</b> Thursday, May 11, 2023 12:55:32 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated
moz-txt-link-freetext"
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] [EXTERNAL] The phonon code
with Raman and Hubbard U is not implemented</font>
<div> </div>
</div>
<div>
<p><br>
</p>
<div class="moz-cite-prefix">On 11/05/2023 17:28, Lorenzo
Bastonero wrote:<br>
</div>
<blockquote type="cite"
cite="mid:8B9FEB00-0142-4828-A028-13663A3EA6EA@uni-bremen.de">
Dear Rijan,
<div class=""><br class="">
</div>
<div class="">To warn you: these steps are involved, and you
might need to code quite a bit and have to know the theory
behind. Refer to the before mentioned paper.</div>
</blockquote>
<p><br>
</p>
<p>There is a half-way solution, which consists in doing
numerical derivatives of the dielectric constants. This
works with LDA+U with "Atomic" type projections, but not
LDA+U+V. <br>
</p>
<p>I did a tutorial (very simplified) a few years ago, it
shoudl be here:</p>
<p><a class="moz-txt-link-freetext"
href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBdgStMTw$"
moz-do-not-send="true">https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA&usp=sharing</a><br>
</p>
<p>hth<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:8B9FEB00-0142-4828-A028-13663A3EA6EA@uni-bremen.de">
<div class=""><br class="">
</div>
<div class="">If you are willing to do so, you can find the
first steps in example 10 of PW (<a
href="https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNB0ChW5kw$"
class="moz-txt-link-freetext" moz-do-not-send="true">https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10</a>).</div>
<div class=""><br class="">
</div>
<div class="">Then you might try to have a look in the
PHonon/FD module (<a
href="https://urldefense.com/v3/__https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBkY4hHQU$"
class="moz-txt-link-freetext" moz-do-not-send="true">https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD</a>).</div>
<div class=""><br class="">
</div>
<div class="">All the best,</div>
<div class="">Lorenzo</div>
<div class=""><br class="">
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align:
start; text-indent: 0px; text-transform: none;
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-webkit-text-stroke-width: 0px; text-decoration: none;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px; text-transform:
none; white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration:
none; word-wrap: break-word; -webkit-nbsp-mode:
space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width:
0px; text-decoration: none; word-wrap:
break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0,
0); color: rgb(0, 0, 0); letter-spacing:
normal; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width:
0px; text-decoration: none; word-wrap:
break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div>
<div class="">********************************</div>
<div class="">Lorenzo Bastonero</div>
<div class=""><br class="">
</div>
<div class="">PhD Student</div>
<div class="">U Bremen Excellence Chair,<br
class="">
Bremen Center for Computational
Materials Science,<br class="">
and MAPEX Center for Materials and
Processes</div>
<div class=""><br class="">
</div>
<div class="">University of Bremen</div>
<div class="">Faculty of Production
Engineering</div>
<div class="">TAB-Building, Room 3.32</div>
<div class="">Am Fallturm 1</div>
<div class="">28359 Bremen, DE</div>
<br class="Apple-interchange-newline">
<a
href="https://urldefense.com/v3/__http://www.hmi.uni-bremen.de/__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBUZzapFE$"
class="moz-txt-link-freetext"
moz-do-not-send="true">http://www.hmi.uni-bremen.de/</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
<div><br class="">
<blockquote type="cite" class="">
<div class="">Il giorno 11 mag 2023, alle ore 16:13,
Karkee, Rijan <<a href="mailto:rkarkee@lanl.gov"
class="moz-txt-link-freetext"
moz-do-not-send="true">rkarkee@lanl.gov</a>> ha
scritto:</div>
<br class="Apple-interchange-newline">
<div class="">
<div id="divtagdefaultwrapper" dir="ltr"
style="font-style: normal; font-variant-caps:
normal; font-weight: normal; letter-spacing:
normal; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; font-size: 12pt;
font-family: Calibri, Helvetica, sans-serif;"
class="">
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Hi Lorenzo,</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Thanks for the information. May I know,
for now, what steps are involved so that I can
compute those steps by hand?</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">I want to know which module to run
first and what would be the input file should
include and likewise for the next steps. </div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Thank you so much.</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Best</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class="">Rijan Karkee</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"
class=""><br class="">
</div>
</div>
<hr tabindex="-1" style="caret-color: rgb(0, 0, 0);
font-family: Helvetica; font-size: 18px;
font-style: normal; font-variant-caps: normal;
font-weight: normal; letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; display: inline-block;
width: 1267.125px;" class=""> <span
style="caret-color: rgb(0, 0, 0); font-family:
Helvetica; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration:
none; float: none; display: inline !important;"
class=""></span>
<div id="divRplyFwdMsg" dir="ltr"
style="caret-color: rgb(0, 0, 0); font-family:
Helvetica; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration:
none;" class=""> <font style="font-size: 11pt;"
class="" face="Calibri, sans-serif"><b class="">From:</b><span
class="Apple-converted-space"> </span>Lorenzo
Bastonero <<a
href="mailto:lbastone@uni-bremen.de"
class="moz-txt-link-freetext"
moz-do-not-send="true">lbastone@uni-bremen.de</a>><br
class="">
<b class="">Sent:</b><span
class="Apple-converted-space"> </span>Thursday,
May 11, 2023 2:11:28 AM<br class="">
<b class="">To:</b><span
class="Apple-converted-space"> </span>Karkee,
Rijan; Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span
class="Apple-converted-space"> </span>[EXTERNAL]
Re: [QE-users] The phonon code with Raman and
Hubbard U is not implemented</font>
<div class=""> </div>
</div>
<div style="caret-color: rgb(0, 0, 0); font-family:
Helvetica; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration:
none;" class=""> Dear Rijan,
<div class=""><br class="">
</div>
<div class="">Indeed the computation of Raman
intensities is limited to LDA and
Norm-conserving pseudopotentials.</div>
<div class=""><br class="">
</div>
<div class="">There is an alternative way to
compute both phonons (i.e. peak positions) and
intensities (of each mode). </div>
<div class="">You have to use finite differences
for the phonons and finite electric fields for
the intensities (if you want to know the theory,
look at Umari and Pasquarello, Diamonds and
Related Materials, 2005).</div>
<div class=""><br class="">
</div>
<div class="">These routines are in QE,
nevertheless you will need to do the steps by
hand.</div>
<div class=""><br class="">
</div>
<div class="">Currently, we have an automated
workflow for doing such calculations in AiiDA,
which is a workflow manager that automates
complex workflows, for QE and other quantum
codes.</div>
<div class="">The code will be published very
soon, and we plan to send an email here once it
is published.</div>
<div class=""><br class="">
</div>
<div class="">So, at the moment, if you are
interested, you can have a look at the
demonstration of AiiDA + QE (<a
href="https://urldefense.com/v3/__https://aiida-qe-demo.readthedocs.io/en/latest/__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7chcG1yAe8$"
class="" moz-do-not-send="true">https://aiida-qe-demo.readthedocs.io/en/latest/</a>),
and then get your local implementation and
install aiida (<a
href="https://urldefense.com/v3/__https://aiida.net__;!!Bt8fGhp8LhKGRg!DbwBeLMmYIrnyC7VLd4-orYpVCYS7spvVhPfEFwHggBVJv_I2o5dKspdMRW5DKNYoiAGAqSmJ1WuS7ch19tOXhM$"
class="" moz-do-not-send="true">https://aiida.net</a>)
aiida-quantum espresso, which is the main block
for the future package we will release.</div>
<div class=""><br class="">
</div>
<div class="">HTH,</div>
<div class="">Lorenzo<br class="">
<br class="">
<div dir="ltr" class="">Inviato da iPhone</div>
<div dir="ltr" class=""><br class="">
<blockquote type="cite" class="">Il giorno 11
mag 2023, alle ore 07:55, Karkee, Rijan via
users <<a
href="mailto:users@lists.quantum-espresso.org"
class="moz-txt-link-freetext"
moz-do-not-send="true">users@lists.quantum-espresso.org</a>>
ha scritto:<br class="">
<br class="">
</blockquote>
</div>
<blockquote type="cite" class="">
<div dir="ltr" class="">
<div id="divtagdefaultwrapper" dir="ltr"
style="font-size: 12pt; font-family:
Calibri, Helvetica, sans-serif;" class="">
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> Hello
Developers,</div>
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> <br
class="">
</div>
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> I saw
some plots of Raman spectra in the
tutorial on DFT+U. I was wondering if
Raman spectra with DFT+U and/or DFT+U+V
will be implemented anytime soon or if
is there any simpler way to add in the
code in order for it to have Raman with
DFT+U? </div>
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> As of
now, I found that Raman is not
implemented with DFT+U.</div>
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> <br
class="">
</div>
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> Thank
you,</div>
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> Best</div>
<div style="margin-top: 0px;
margin-bottom: 0px;" class=""> Rijan
Karkee</div>
</div>
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<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBe1qwm-k$" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated moz-txt-link-freetext" href="mailto:users@lists.quantum-espresso.org" moz-do-not-send="true">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBrqlKd3M$" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a
href="https://urldefense.com/v3/__http://www.impmc.upmc.fr/*paulatto/__;fg!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBRiF37E8$"
class="moz-txt-link-freetext" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
- <a
href="https://urldefense.com/v3/__https://anharmonic.github.io/__;!!Bt8fGhp8LhKGRg!Fo8ygVkM_59sAeHnLqjTXbN8q1Um90dSoI25ODoT6335GMMknEiJXbKRYnsLOOdGD7qpaVuG_3fbFIvT5qNBmuve9GA$"
class="moz-txt-link-freetext" moz-do-not-send="true">
https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
<lt-container></lt-container></div>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext" moz-do-not-send="true">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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