<div><span class="Apple-style-span" style="font-family: Arial, sans-serif; font-size: medium; white-space: nowrap; "><h1 class="title" dir="ltr" style="font-size: 18px; display: inline; margin-left: 2px; "><span class="Apple-style-span" style="font-weight: normal;">Hi Pari, </span></h1>
</span></div><div><font class="Apple-style-span" face="Arial, sans-serif" size="5"><span class="Apple-style-span" style="font-size: 18px; white-space: nowrap;"><br></span></font></div><div><font class="Apple-style-span" face="Arial, sans-serif" size="5"><span class="Apple-style-span" style="font-size: 18px; white-space: nowrap;">I think you should read this book.</span></font></div>
<div><span class="Apple-style-span" style="font-family: Arial, sans-serif; font-size: medium; white-space: nowrap; "><h1 class="title" dir="ltr" style="font-size: 18px; display: inline; margin-left: 2px; "><span class="Apple-style-span" style="font-weight: normal;"><br>
</span></h1></span></div><div><span class="Apple-style-span" style="font-family: Arial, sans-serif; font-size: medium; white-space: nowrap; "><h1 class="title" dir="ltr" style="font-size: 18px; display: inline; margin-left: 2px; ">
<span class="Apple-style-span" style="font-weight: normal;">Density functional theory: a practical introduction</span></h1> <span class="addmd" style="font-size: 13px; margin-left: 2px; "> David S. Sholl,Janice A. Steckel</span></span></div>
<div><br></div><div><a href="http://books.google.com/books?id=Q8iNmtswLWYC&printsec=frontcover&dq=Janice+Steckel++Sholl&source=bl&ots=BBHL-SfWoi&sig=HLO4FmyafC7bKh22C0Qf1353Lug&hl=es&ei=KfaZTaajFImatwfQ95iVDA&sa=X&oi=book_result&ct=result&resnum=1&ved=0CBcQ6AEwAA#v=onepage&q&f=false">http://books.google.com/books?id=Q8iNmtswLWYC&printsec=frontcover&dq=Janice+Steckel++Sholl&source=bl&ots=BBHL-SfWoi&sig=HLO4FmyafC7bKh22C0Qf1353Lug&hl=es&ei=KfaZTaajFImatwfQ95iVDA&sa=X&oi=book_result&ct=result&resnum=1&ved=0CBcQ6AEwAA#v=onepage&q&f=false</a></div>
<br><div>72/8</div><div>9.00000000000000000000</div><div>694/9</div><div>77.11111111111111111111</div><div>694/9-76.276</div><div>.83511111111111111111</div><div>So, where does the 7 Ry difference arise?</div><div><br></div>
<div>Best regards<br><div><br></div><div>Eduardo Menendez<br>Departamento de Fisica<br>Facultad de Ciencias<br>Universidad de Chile<br>Phone: (56)(2)9787439<br>URL: <a href="http://fisica.ciencias.uchile.cl/~emenendez" target="_blank">http://fisica.ciencias.uchile.cl/~emenendez</a><br>
<div><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><br>
<br><br>---------- Mensaje reenviado ----------<br>From: pari shok <<a href="mailto:parishok@gmail.com">parishok@gmail.com</a>><br>To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Date: Mon, 4 Apr 2011 10:32:53 -0400<br>
Subject: [Pw_forum] Shift of Energy<br>Dear All, <br>Thank you very much for your help.<br>Please let me ask my final question w.r.t DOS shift of energy of SiC supercell.<br>The total energy of the 8-atom cell of SiC is: -76.276 Ry, while that of 72-atom SiC is -694 Ry. Neglecting almost -7 Ry, the total energy is scaling accordingly.<br>
However, I still see the shift of energy in DOS diagram of two slabs (the max and min of bandgap shifts, although the gap is almost 2.1 eV for both 4H-SiC slabs). I was wondering whether this shift of energy is inevitable or it is as the result of my input file.<br>
I kept k points (w.r.t. crystal), and cut off energy the same for both structures. Should I scale the cut off energy as well. If positive, is there any relation between scaling the cell and cut off energy.<br>As you know, I need to find a reference for my further calculations.<br>
I really really appreciate your help.<br>Yours<br>P Shok<br><pre><font class="Apple-style-span" face="arial"><span class="Apple-style-span" style="white-space: normal; "><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="white-space: pre;"><br>
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