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<DIV><PRE style="TEXT-ALIGN: justify"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000>Dear WIEN2k users,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000>We searched on the mailing list but could not resolve some of the issues and am therefore writing to you for help. above all I am sorry because my English is poor<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P><PRE style="TEXT-ALIGN: justify"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><o:p><FONT color=#000000> </FONT></o:p></SPAN></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 36pt; TEXT-INDENT: -18pt; TEXT-ALIGN: justify; mso-list: l0 level1 lfo1; tab-stops: list 36.0pt"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB; mso-fareast-font-family: 'Courier New'"><SPAN style="mso-list: Ignore"><FONT color=#000000>-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></FONT></SPAN></SPAN><FONT color=#000000><SPAN dir=ltr><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB">I am running wien version WIEN2K_06.2 (release 9/03/2006) on a machine of type Dual core<SPAN style="mso-spacerun: yes"> </SPAN>3 GHZ with operating system (Fedora Core (2.6-18-1.2798.fc6Xen)), fortran compiler gfortran and no<SPAN style="mso-spacerun: yes"> </SPAN>math libraries.<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR>- The purpose of my calculations is to get quantity calculations of the structural, electronic and optical properties of the ZnHgTe2 chalcopyrite.<BR>- I am running this case (case.struct) we use a parameter: <I>RMT</I></SPAN></SPAN><I><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: Symbol; mso-ansi-language: EN-GB; mso-ascii-font-family: 'Courier New'; mso-hansi-font-family: 'Courier New'; mso-bidi-font-family: 'Courier New'; mso-char-type: symbol; mso-symbol-font-family: Symbol"><SPAN style="mso-char-type: symbol; mso-symbol-font-family: Symbol">´</SPAN></SPAN></I><I><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"> Kmax</SPAN></I></FONT><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000> =<I>8</I>, <I>Gmax = 14</I> and <I>L<SUB>max</SUB> = 10</I>, which determines matrix size, We have chose the muffin tin radii <I>MT</I> for Hg, Zn and Te to be equal to 2.5, 2.5, 2.5 and 2.23 a.u respectively, for the<SPAN style="mso-spacerun: yes"> </SPAN>ZnHgTe<SUB>2</SUB> compound The exchange and correlation effects are treated by the Perdew-Burke-Ernzerhof<SPAN style="mso-spacerun: yes"> </SPAN>generalized gradient approximation GGA 96 </FONT><SPAN style="COLOR: blue">, </SPAN><FONT color=#000000>and also by the Perdew and Wang</FONT><SPAN style="COLOR: blue"> </SPAN><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>functional for the local density approximation LDA.( size of k-mesh = 125)<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p><FONT color=#000000> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB; mso-bidi-font-family: 'Times New Roman'; mso-bidi-font-size: 12.0pt"><FONT color=#000000>while running <SPAN style="mso-spacerun: yes"> </SPAN>the calculation of S-o with the command<SPAN style="mso-spacerun: yes"> </SPAN>r un_lapw- so<SPAN style="mso-spacerun: yes"> </SPAN>the cycle of EnE calculation does not converge, I follows you the file case.inso which I use,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000>WFFIL<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>4<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>llmax,ipr,kpot <o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>-10.0000<SPAN style="mso-spacerun: yes"> </SPAN>1.50000<SPAN style="mso-spacerun: yes"> </SPAN>emin,emax (output energy window)<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>1.<SPAN style="mso-spacerun: yes"> </SPAN>direction of magnetization (lattice vectors)<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>number of atoms for which RLO is added<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>-4.97<SPAN style="mso-spacerun: yes"> </SPAN>0.005<SPAN style="mso-spacerun: yes"> </SPAN>atom number,e-lo,de (case.in1), repeat NX times<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>-4.97<SPAN style="mso-spacerun: yes"> </SPAN>0.005<SPAN style="mso-spacerun: yes"> </SPAN>atom number,e-lo,de (case.in1), repeat NX times<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>-4.97<SPAN style="mso-spacerun: yes"> </SPAN>0.005<SPAN style="mso-spacerun: yes"> </SPAN>atom number,e-lo,de (case.in1), repeat NX times<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>3 0 0 0 0<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>number of atoms for which SO is switch off; <o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000>Could anyone give me some suggestion? Your help would be greatly <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000>appreciated.<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><o:p><FONT color=#000000> </FONT></o:p></SPAN></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><FONT color=#000000>Thanks very much<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><FONT color=#000000>O.Tarik</FONT></SPAN><SPAN lang=EN-GB style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
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