<div dir="ltr"><div><div><br></div>Dear Virginie,<br><br>this is not possible at the moment, but there are plans to add this extension to the code. Hopefully it will be available in the near future.<br><br></div>Best regards,<br><br>Matteo<br><div><div><br><br><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 9, 2015 at 10:17 AM, TRINITE Virginie <span dir="ltr"><<a href="mailto:virginie.trinite@thalesgroup.com" target="_blank">virginie.trinite@thalesgroup.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Dear All<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d" lang="EN-US">I have a related question, coming from elements with semicore
states :<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d" lang="EN-US">Is it possible to have more that one orbital by atoms corrected
by the U?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d" lang="EN-US">I was thinking that maybe for 3d and 4d elements, it will be meaningful
to correct not only the d part but also the semicore states that are very
localized.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d" lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d" lang="EN-US">Best Regards<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d" lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas" lang="EN-US">Dr
Virginie Trinite<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas" lang="EN-US">---------------------------------------<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas" lang="EN-US">Modeling
Infra-Red Lasers and Detectors<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas" lang="EN-US">III-V
Lab THALES Research& Technology, France<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas" lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas">Campus
Polytechnique<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas">1,
avenue Augustin Fresnel 91767 Palaiseau cedex France<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d" lang="EN-US"><u></u> <u></u></span></p>
<div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">De :</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">
<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] <b>De la part de</b>
Matteo Cococcioni<br>
<b>Envoyé :</b> vendredi 9 janvier 2015 00:06<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> Re: [Pw_forum] how to calculate U parameter<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Dear Swati,<br>
<br>
one possibility is to compute U from linear response as we proposed some year
ago in PRB 71 35105 (2005). You can also find a tutorial on this on the
webpage:<br>
<a href="http://media.quantum-espresso.org/santa_barbara_2009_07/" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/</a>.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">As for Se do you really need to
use U on it? if so, you have to update the routines set_hubbard_l.f90 and
tabd.f90 in order to tell the code what orbital shoudl be corrected by U and
how many electrons it should put on them at the beginning of calculation. These
routines are contained inside the flib and PW/src/ directories of the code
which you then need to recompile.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Best regards,<u></u><u></u></p>
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<p class="MsoNormal">Matteo<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Thu, Jan 8, 2015 at 6:42 PM, Swati Khatta <<a href="mailto:swati.khatta@gmail.com" target="_blank">swati.khatta@gmail.com</a>>
wrote:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Dear all,<u></u><u></u></p>
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<p class="MsoNormal">I would like to do calculations with DFT+U of ZnSe
material using Quantum esspresso. As per I know there is different U for each
distinct type of hubbard atom.And typical value of U is rarely larger than 7-8
eV and in most case it lies between 0<U<5. but how do we know that which
value of U satisfied for Zn atom .Is there we do any type of
convergence to calculate U parameter.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">And in case we include U
parameter for Se the error has ocurred ' pseduopotential is not inserted yet'.
So is it sufficient to not include U parameter for Se to do DFT+U calculations
for ZnSe.<u></u><u></u></p>
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<p class="MsoNormal">Regards<u></u><u></u></p>
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<p class="MsoNormal"><span><span style="color:#888888">swati khatta</span></span><u></u><u></u></p>
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<p class="MsoNormal"><span><span style="color:#888888">panjab
University </span></span><u></u><u></u></p>
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<p class="MsoNormal"><span><span style="color:#888888">chandigarh</span></span><u></u><u></u></p>
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<p class="MsoNormal"><br>
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