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<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Dear All<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>I have a related question, coming from elements with semicore
states :<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Is it possible to have more that one orbital by atoms corrected
by the U?<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>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.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Best Regards<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Dr
Virginie Trinite<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>---------------------------------------<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Modeling
Infra-Red Lasers and Detectors<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>III-V
Lab THALES Research& Technology, France<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.5pt;font-family:Consolas'>Campus
Polytechnique<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.5pt;font-family:Consolas'>1,
avenue Augustin Fresnel 91767 Palaiseau cedex France<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></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"'>
pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <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<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></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/">http://media.quantum-espresso.org/santa_barbara_2009_07/</a>.<o:p></o:p></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.<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>Best regards,<o:p></o:p></p>
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<p class=MsoNormal>Matteo<o:p></o:p></p>
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<p class=MsoNormal><o:p> </o:p></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:<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>Dear all,<o:p></o:p></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.<o:p></o:p></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.<o:p></o:p></p>
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<p class=MsoNormal>Regards<o:p></o:p></p>
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<p class=MsoNormal><span class=hoenzb><span style='color:#888888'>swati khatta</span></span><o:p></o:p></p>
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<p class=MsoNormal><span class=hoenzb><span style='color:#888888'>panjab
University </span></span><o:p></o:p></p>
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<p class=MsoNormal><span class=hoenzb><span style='color:#888888'>chandigarh</span></span><o:p></o:p></p>
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<p class=MsoNormal><br>
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