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Dear Mulwa,<div><br></div><div>For general DFT method in pwscf using PAW or USPP, we usually need apply Hubbard U parameters for Zn-3d. I have some experience of ZnO for which I set Hubbard U = 2~4 eV to describe the energy gap better. Hence I think you'd better add it.</div><div><br></div><div>Bests</div><div>Fang<br>
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<div><div style="font-family: Calibri; font-size: 16px; background-color: rgb(255, 255, 255);"><div><p class="MsoNormal"><span lang="EN-US" xml:lang="EN-US" style="font-size: 10pt;"><font face="Georgia">Yue-Wen FANG, PhD candidate</font></span></p></div><div><p class="MsoNormal"><span lang="EN-US" xml:lang="EN-US" style="font-size: 10pt;"><font face="Georgia" style="word-wrap: break-word;"><a href="http://english.ecnu.edu.cn/" target="_blank" style="word-wrap: break-word;">East China Normal University</a></font></span></p></div></div><div style="font-family: Calibri; font-size: 16px; background-color: rgb(255, 255, 255);"><div></div></div></div>
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<a href="mailto:mulwawinfred@gmail.com" target="_blank">Winfred Mulwa</a>> 2015-09-13 18:20:18 wrote:
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<div><div dir="ltr"><div><div>Dear all,<br></div> I am running the optical properties of ZnS using QE. My queestion is, do i have to include the value of U in the input file?<br></div> Regards<br><div><div><div><div class="gmail_signature"><div dir="ltr"><div>Mulwa Winfred.<br> D Phil Student, Computational Material Science Group,<br> University of the Free State - QwaQwa,<br></div> South Africa.<br></div></div></div></div></div></div></div>
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