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<p><span>> While the documentation of ph.x seems to state that, among other things, ph.x does not work with LDA+U</span><br>
</p>
<p><br>
</p>
<p>The documentation was not fully updated. The PHonon code can be used with the Hubbard U correction, please see Sec. 4.7. I have just updated other part of the documentation where it is described what are the limitations of the code.</p>
<p><br>
</p>
<p><span>> If it is possible to use DFPT with LDA(GGA)+U in QE 7.0 or QE 7.1?</span><br>
</p>
<p><br>
</p>
<p>Yes, to compute phonon frequencies, Born effective charges, and the dielectric tensor. However, the Raman intensities within DFPT are not yet implemented with +U, so one has to use finite differences.
<br>
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<p>HTH</p>
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<p>Iurii<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org> on behalf of ¥Õ¥©¥ó¥¹¥Ý©`¥ë £Ê <paulfons@keio.jp><br>
<b>Sent:</b> Sunday, July 3, 2022 11:33:51 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers<br>
<b>Subject:</b> [QE-developers] Raman spectra with LDA(GGA)+U</font>
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<div class="">While the documentation of ph.x seems to state that, among other things, ph.x does not work with LDA+U, looking at the github past issues, I am under the impression that it might. Can anyone verify this. I have a small anti-fermomagnetic system
that is metallic without GGA+U with Vasp and Castep, but insulating with LDA+U using self-consistently derived values for U (using Vasp). CASTEP unfortunately doesn¡¯t handle magnetic systems yet for Raman. While Vasp can carry out Raman calculations using
phon3py, the calculations are very onerous due to the need to numerically calculate higher order derivatives. If it is possible to use DFPT with LDA(GGA)+U in QE 7.0 or QE 7.1?</div>
<div class=""><br class="">
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<div class="">Thanks.</div>
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<div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div>Paul Fons<br class="">
<a href="mailto:paulfons@keio.jp" class="">paulfons@keio.jp</a><br class="">
<br class="">
Keio University, Faculty of Science and Technology, Department of Electronics and Electrical Engineering<br class="">
<br class="">
¨“223-8522 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, Kanagawa 223-8522, Japan<br class="">
Keio University Faculty of Science and Technology Yagami Campus.<br class="">
<br class="">
¨“223-8522¡¡ºáäºÊи۱±ÇøÈÕ¼ª3-14-1 ‘c‘ªÁxÛÓ´óѧÀí¹¤Ñ§²¿ëŠšÝÇéˆó¹¤Ñ§¿Æ 23-315¡¡<br class="">
<br class="">
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<div><br class="">
<blockquote type="cite" class="">
<div class="">On Jun 27, 2022, at 16:20, Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it" class="">paolo.giannozzi@uniud.it</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">On
26/06/2022 18:17, Soumendra Kumar Das wrote:</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
I am using quantum espresso for superconductivity Tc calculation. I put this question last week in the QE users forum but I did not get any response.<br class="">
</blockquote>
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">your
message was held because too large</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
I was trying to calculate the superconducting transition temperature of Pb and Al given as trial example in the phonon calculation of QE. all the steps are running successfully. only the last step is giving "NaN" (not a number).<br class="">
I am requesting to kindly suggest to me what I should do and why this error is coming.<br class="">
</blockquote>
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">the
utility 'lambda.x' is basically unmaintained, because there are much better ways to compute electron-phonon quantities (e.g. using EPW). I plan to have a look at the entire electron-phonon stuff sooner or later but it is not high in my list of priorities.
In the meantime: most likely, the NaN comes from a acoustic phonons with "negative" frequencies at q=0. These contribute nothing to the lambda, so you may just try to set them explicitly to zero, or to a small positive value. The lambda.x code is very simple
and one can just look inside it to see what happens and why</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">Paolo</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
I am sending both the input and output data for lambda.x calculation. The tutorial file which I was following is also attached here.<br class="">
###########################################################################<br class="">
10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method<br class="">
8 ! Number of q-points for which EPC is calculated,<br class="">
0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate<br class="">
-0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight<br class="">
-0.5000000 -0.5000000 0.5000000 4.00 !<br class="">
0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz<br class="">
-0.2500000 -0.2500000 0.7500000 24.00 !<br class="">
-0.5000000 -0.5000000 1.0000000 12.00 !<br class="">
0.0000000 0.0000000 1.0000000 3.00 !<br class="">
-0.5000000 0.0000000 1.0000000 6.00 ! the last q-point<br class="">
elph_dir/elph.inp_lambda.1 ! elph output file names,<br class="">
elph_dir/elph.inp_lambda.2 ! in the same order as the q-points before<br class="">
elph_dir/elph.inp_lambda.3<br class="">
elph_dir/elph.inp_lambda.4<br class="">
elph_dir/elph.inp_lambda.5<br class="">
elph_dir/elph.inp_lambda.6<br class="">
elph_dir/elph.inp_lambda.7<br class="">
elph_dir/elph.inp_lambda.8<br class="">
0.10 ! \mu the Coloumb coefficient in the modified<br class="">
! Allen-Dynes formula for T_c (via \omega_log)<br class="">
######################################################################<br class="">
lambda = 0.242639 ( NaN ) <log w>= NaN K N(Ef)= 1.294938 at degauss= 0.005<br class="">
lambda = 0.350909 ( NaN ) <log w>= NaN K N(Ef)= 1.845335 at degauss= 0.010<br class="">
lambda = 0.348256 ( NaN ) <log w>= NaN K N(Ef)= 2.071123 at degauss= 0.015<br class="">
lambda = 0.324666 ( NaN ) <log w>= NaN K N(Ef)= 2.196774 at degauss= 0.020<br class="">
lambda = 0.302942 ( NaN ) <log w>= NaN K N(Ef)= 2.275654 at degauss= 0.025<br class="">
lambda = 0.289683 ( NaN ) <log w>= NaN K N(Ef)= 2.340134 at degauss= 0.030<br class="">
lambda = 0.283603 ( NaN ) <log w>= NaN K N(Ef)= 2.397743 at degauss= 0.035<br class="">
lambda = 0.281253 ( NaN ) <log w>= NaN K N(Ef)= 2.449225 at degauss= 0.040<br class="">
lambda = 0.280253 ( NaN ) <log w>= NaN K N(Ef)= 2.493764 at degauss= 0.045<br class="">
lambda = 0.279197 ( NaN ) <log w>= NaN K N(Ef)= 2.530433 at degauss= 0.050<br class="">
lambda omega_log T_c<br class="">
0.24264 NaN NaN<br class="">
0.35091 NaN NaN<br class="">
0.34826 NaN NaN<br class="">
0.32467 NaN NaN<br class="">
0.30294 NaN NaN<br class="">
0.28968 NaN NaN<br class="">
0.28360 NaN NaN<br class="">
0.28125 NaN NaN<br class="">
0.28025 NaN NaN<br class="">
0.27920 NaN NaN<br class="">
--<span class="Apple-converted-space"> </span><br class="">
*---------------------------------------*<br class="">
*Thanks and Regards*<br class="">
*Soumendra Kumar Das*<br class="">
*Postdoc. Research Scholar*<br class="">
*School of Physical Sciences*<br class="">
*National Institute of Science Education and Research (NISER), **Bhubaneswar*<br class="">
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*<br class="">
*PIN ¨C 752050, Odisha, INDIA*<br class="">
________________________________________________<br class="">
The Quantum ESPRESSO community stands by the Ukrainian people<br class="">
and expresses its concerns about the devastating effects that<br class="">
the Russian military offensive has on their country and on the<br class="">
free and peaceful scientific, cultural, and economic cooperation<br class="">
amongst peoples.<br class="">
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</blockquote>
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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 class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">Paolo
Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">Univ.
Udine, via delle Scienze 208, 33100 Udine, Italy</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
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+39-0432-558216, fax +39-0432-558222</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
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Quantum ESPRESSO community stands by the Ukrainian people</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
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expresses its concerns about the devastating effects that</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">the
Russian military offensive has on their country and on the</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">free
and peaceful scientific, cultural, and economic cooperation</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">amongst
peoples.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">developers
mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<a href="mailto:developers@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">developers@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/developers</a></div>
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