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<div style="">Hi, <br><div> </div><font face="Tahoma" size="2"><b><span style="font-weight: bold;">From:</span></b> sonu kumar <1009ukumar@gmail.com><br><b><span style="font-weight: bold;"> </span></b></font>
<div>>I also want to do phonons calculations....can i use LDA+U <br><br></div>
<div>No, not yet. Hopefully, Matteo can tell us more about this opportunity.<br><br>>or Yamboo or GW+Wannier for this also.? or any other option?<br></div><div><br>Neither Yamboo nor GW+Wannier can be used for phonon calculations. </div><div><br></div><div>>Also from physics point of view if i have an odd no. of electrons in primitive cell,</div>
<div>>then my system should be metallic, but actually it insulator...why is it so?<br></div><div><br>The reason is the Columb imteraction (repulsion) between d-electrons. There are some materials that should be metallic from DFT view of point, but they are insulators (Mott insulators). </div><div><br></div>
<div>>>If your system has odd no. of electrons, you should do a spin<br>>>polarized calculation with some smearing.</div><div><br></div>
<div>>will try whether can i get insulating nature?</div>
<div><br></div><div>Most likely, AFM calculations.</div><div><br></div><div>Bests,</div><div>Eyvaz.<br></div><div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com</div>
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