<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Dear Dr. Rahnama,</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>I have generated a fairly fine mesh for the k-point integration. And yes, MgO is cubic (a = b = c = 4.16 angs). We can think of it as two fcc lattices, one for Mg and the other for O, displaced from each other by half a lattice constant.</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>I changed many of the switches in the MgO.inop, MgO.injoint, and MgO.inkram. I also tried different energies and different number of k-points but yet almost nothing changed. </FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Your help is greatly appreciated.</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Haleh Safdari</FONT></DIV>
<DIV> </DIV>
<DIV><BR><BR>--- On <B>Thu, 6/5/10, hossien rahnama <I><h_rahnamay@yahoo.com></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: hossien rahnama <h_rahnamay@yahoo.com><BR>Subject: [Wien] [SPAM?] Re: Optical Properties<BR>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><BR>Date: Thursday, 6 May, 2010, 5:06 AM<BR><BR>
<DIV id=yiv2039295037>
<TABLE cellSpacing=0 cellPadding=0 border=0>
<TBODY>
<TR>
<TD vAlign=top>
<DIV>Hi, For calculation of optical properties you need very big k mesh and is MgO structure cubic or not?, you must be change input variable in optic.</DIV>
<DIV>Regardes,</DIV>
<DIV>Rahnama <BR><BR>Dr. H.A.Rahnamaye Aliabad<BR>Department of physics,Tarbiat Moallem university of Sabzevar,<BR>Sabzevar,Iran<BR><BR>--- On <B>Wed, 5/5/10, Haleh Safdari <I><hsafdari@yahoo.com></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: Haleh Safdari <hsafdari@yahoo.com><BR>Subject: Re: [Wien] Optical Properties<BR>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><BR>Date: Wednesday, May 5, 2010, 10:16 PM<BR><BR>
<DIV id=yiv1959027758>
<TABLE cellSpacing=0 cellPadding=0 border=0>
<TBODY>
<TR>
<TD vAlign=top>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Dear Wien2k Users and Dr. Rahnama,</FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt; TEXT-INDENT: 0.5in"><FONT face="Times New Roman" size=3>First of all thank you very much for your very kind reply to my previous post. You have stated that what we read at “0 eV” for the real part of epsilon in case.epsilon is the dielectric constant of our material. Do you mean by this “0 eV” the Fermi energy of our system or the “Emin” entered in line 2 of the file case.injoint?</FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt; TEXT-INDENT: 0.5in"><FONT size=3><FONT face="Times New Roman">I performed the optic calculations for MgO (space group #225 Fm-3m) using WIEN2k 07.3 (Release 13/8/2007) with the input files given below. I obtained about 2.45 for the real part of the epsilon which is four times smaller than the experimentally measured static dielectric constant of 9.8. Is the value 2.45 the dielectric constant per formula unit and for reaching to the experimental value I need to multiply it by the number of formula units residing inside a unit cell of MgO (4 * 2.45 = 9.8)? <SPAN> </SPAN></FONT></FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>I’d be very grateful to you for your help.</FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Haleh Safdari</FONT>
<DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 1pt solid">
<P class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 10pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: URWPalladioL-Ital"><FONT face="Times New Roman"> </FONT></SPAN></DIV></DIV>
<DIV></DIV>
<P class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 10pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none"><FONT face="Times New Roman" size=3> </FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><B><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>MgO.inop</FONT></SPAN></B>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">99999 1<SPAN> </SPAN>number of k-points, first k-point </SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">-5.0 2.2<SPAN> </SPAN>Emin, Emax for matrix elements</SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">1<SPAN> </SPAN>number of choices (columns in *outmat) - 0: MME into case.mme</SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">1<SPAN> </SPAN>Re xx</SPAN>
<DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 1pt solid">
<P class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 10pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'">OFF<SPAN> </SPAN>ON/OFF<SPAN> </SPAN>writes MME to unit 4</SPAN></DIV></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><B><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>MgO.injoint</FONT></SPAN></B>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'">1<SPAN> </SPAN>9999 9999<SPAN> </SPAN>: LOWER,UPPER and (optional) UPPER-VAL BANDINDEX</SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'">0.0000<SPAN> </SPAN>0.00100<SPAN> </SPAN>1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd </SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">ryd<SPAN> </SPAN>: output units<SPAN> </SPAN>eV / ryd<SPAN> </SPAN>/ cm-1</SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">4<SPAN> </SPAN>: SWITCH<SPAN> </SPAN></SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">1<SPAN> </SPAN>: NUMBER OF COLUMNS</SPAN>
<DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 1pt solid">
<P class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 0pt; BORDER-LEFT: medium none; LINE-HEIGHT: normal; PADDING-TOP: 0in; BORDER-BOTTOM: medium none; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">0.1<SPAN> </SPAN>0.1<SPAN> </SPAN>0.3<SPAN> </SPAN><SPAN> </SPAN>: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)</SPAN></DIV></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"> </SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><B><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>MgO.inkram</FONT></SPAN></B>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>0.1<SPAN> </SPAN>Gamma: broadening of interband spectrum</SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>0.0<SPAN> </SPAN>energy shift (scissors operator)</SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>0<SPAN> </SPAN>add intraband contributions? yes/no: 1/0</SPAN>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>12.6<SPAN> </SPAN>plasma frequencies<SPAN> </SPAN>(from joint, opt 6)</SPAN>
<DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 1pt solid">
<P class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 0pt; BORDER-LEFT: medium none; LINE-HEIGHT: normal; PADDING-TOP: 0in; BORDER-BOTTOM: medium none; TEXT-ALIGN: left" align=left><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>0.20<SPAN> </SPAN>Gammas for Drude terms</SPAN></DIV></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal; TEXT-ALIGN: left" align=left><FONT face="Times New Roman" size=3> </FONT>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR><BR>--- On <B>Tue, 4/5/10, hossien rahnama <I><h_rahnamay@yahoo.com></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: hossien rahnama <h_rahnamay@yahoo.com><BR>Subject: Re: [Wien] Optical Properties<BR>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><BR>Date: Tuesday, 4 May, 2010, 10:50 PM<BR><BR>
<DIV id=yiv1920728182>
<TABLE cellSpacing=0 cellPadding=0 border=0>
<TBODY>
<TR>
<TD vAlign=top>
<DIV>Dear Ms.Safdari,</DIV>
<DIV>For calculation of static dielectric constant, you must be use from real curve of dielectric function in zero eV.</DIV>
<DIV>Best wishes,</DIV>
<DIV>Rahnama<BR><BR>Dr. H.A.Rahnamaye Aliabad<BR>Department of physics,Tarbiat Moallem university of Sabzevar,<BR>Sabzevar,Iran<BR><BR>--- On <B>Tue, 5/4/10, Haleh Safdari <I><hsafdari@yahoo.com></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: Haleh Safdari <hsafdari@yahoo.com><BR>Subject: [Wien] Optical Properties<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Date: Tuesday, May 4, 2010, 11:31 PM<BR><BR>
<DIV id=yiv430089042>
<TABLE cellSpacing=0 cellPadding=0 border=0>
<TBODY>
<TR>
<TD vAlign=top>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Dear Wien2k Users,</FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3> Is what we read in file case.epsilon from the optic (KRAM) calculations</FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>the usual static dielectric constant (relative electric permittivity) of our material? </FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt">
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Thanks a lot.</FONT>
<P class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face="Times New Roman" size=3>Haleh Safdari</FONT>
<DIV></DIV></TD></TR></TBODY></TABLE><BR><BR>-----Inline Attachment Follows-----<BR><BR>
<DIV class=plainMail>_______________________________________________<BR>Wien mailing list<BR><A href="http://us.mc1126.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" target=_blank rel=nofollow>Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank rel=nofollow>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR></DIV></DIV></BLOCKQUOTE><BR>
<DIV></DIV><BR>-----Inline Attachment Follows-----<BR><BR>
<DIV class=plainMail>_______________________________________________<BR>Wien mailing list<BR><A href="http://aa.mc448.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" target=_blank rel=nofollow>Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank rel=nofollow>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR></DIV>
<BLOCKQUOTE></BLOCKQUOTE></TD></TR></TBODY>
<DIV></DIV>
<BLOCKQUOTE></BLOCKQUOTE></TD></TR></TABLE><BR><BR>-----Inline Attachment Follows-----<BR><BR>
<DIV class=plainMail>_______________________________________________<BR>Wien mailing list<BR><A href="http://us.mc1126.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" target=_blank rel=nofollow>Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank rel=nofollow>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR></DIV></DIV></BLOCKQUOTE></TD></TR></TBODY>
<BLOCKQUOTE></BLOCKQUOTE></TR></TABLE><BR></DIV><BR>-----Inline Attachment Follows-----<BR><BR>
<DIV class=plainMail>_______________________________________________<BR>Wien mailing list<BR><A href="http://aa.mc448.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR></DIV></BLOCKQUOTE></TR></TBODY></DIV></BLOCKQUOTE></td></tr></table><br>