<span style="font-size: 7.5pt; font-family: Arial;"><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><u><span style="font-size: 36pt; color: red; font-family: 'Monotype Corsiva';">H</span></u></strong><strong><u><span style="font-size: 36pt; color: navy; font-family: 'Monotype Corsiva';">A</span></u></strong><strong><u><span style="font-size: 36pt; color: yellow; font-family: 'Monotype Corsiva';">P</span></u></strong><strong><u><span style="font-size: 36pt; color: green; font-family: 'Monotype Corsiva';">P</span></u></strong><strong><u><span style="font-size: 36pt; color: fuchsia; font-family: 'Monotype Corsiva';">Y </span></u></strong><strong><u><span style="font-size: 36pt; color: aqua; font-family: 'Monotype Corsiva';">N</span></u></strong><strong><u><span style="font-size: 36pt; color: maroon; font-family: 'Monotype Corsiva';">E</span></u></strong><strong><u><span style="font-size: 36pt; color: purple;
font-family: 'Monotype Corsiva';">W</span></u></strong><strong><u><span style="font-size: 36pt; font-family: 'Monotype Corsiva';"> <span style="color: teal;">Y</span><span style="color: olive;">E</span><span style="color: lime;">A</span><span style="color: red;">R</span></span></u></strong><span style="font-family: Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-family: Verdana;"><font size="3"> </font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><span style="font-family: Verdana;"><font size="3"> </font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><span style="font-size: 18pt; color: red; font-family: 'Monotype Corsiva';">May the New Year bring You Happiness and Peace</span></strong><span style="font-family:
Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><span style="font-size: 18pt; color: green; font-family: 'Monotype Corsiva';">and the Strength & Courage to follow your dreams,</span></strong><span style="font-family: Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><span style="font-size: 18pt; color: fuchsia; font-family: 'Monotype Corsiva';">May you forget the weight of Yesterday & Focus on the</span></strong><strong><span style="font-size: 18pt; font-family: 'Monotype Corsiva';"> </span></strong><span style="font-family: Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><span style="font-size: 18pt; color: blue;
font-family: 'Monotype Corsiva';">Path ahead guided by your Heart & the light of Hope,</span></strong><span style="font-family: Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><span style="font-size: 18pt; color: purple; font-family: 'Monotype Corsiva';">May you find beauty in everything and Goodness in</span></strong><span style="font-family: Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><span style="font-size: 18pt; color: olive; font-family: 'Monotype Corsiva';">Every Heart and May You always Remember that</span></strong><strong><span style="font-size: 18pt; color: maroon; font-family: 'Monotype Corsiva';"> </span></strong><span style="font-family: Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal"
style="margin: 0in 0in 0pt; text-align: center;" align="center"><font size="3"><strong><span style="font-size: 18pt; color: red; font-family: 'Monotype Corsiva';">YOU ARE BLESSED</span></strong><span style="font-family: Verdana;"></span></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font face="Times New Roman"> </font></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font face="Times New Roman"> </font></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font face="Times New Roman"> </font></font></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color: blue; font-family: 'Comic Sans MS';"><font size="3">Here is wishing you a New Year</font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span
style="font-size: 14pt; color: rgb(255, 102, 0); font-family: 'Comic Sans MS';"><font size="3">That <span style=""> </span>begins <span style=""> </span>the <span style=""> </span>nicest <span style=""> </span>way</font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color: green; font-family: 'Comic Sans MS';"><font size="3">And just keeps growing happier</font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color: fuchsia; font-family: 'Comic Sans MS';"><font size="3">with <span style=""> </span>every <span style=""> </span>passing<span style=""> </span><span style=""> </span>day.</font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt; text-align: center;" align="center"><span
style="font-size: 14pt; color: fuchsia; font-family: 'Comic Sans MS';"><font size="3"> </font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color: fuchsia; font-family: 'Comic Sans MS';"><font size="3"> with lots of best wishes </font></span></div> <div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color: fuchsia; font-family: 'Comic Sans MS';"><font size="3"> </font></span></div><font size="3"> </font><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color: fuchsia; font-family: 'Comic Sans MS';"><font size="3">Ali Hussain Reshak</font></span></div><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color: fuchsia; font-family: 'Comic Sans MS';"><font size="3">Prof. Inst. of Phys.</font></span></div><div class="MsoNormal" style="margin: 0in 0in 0pt;"><span style="font-size: 14pt; color:
fuchsia; font-family: 'Comic Sans MS';"><font size="3">Czech Rep.</font></span></div></span><br><br><b><i>Peter Blaha <pblaha@theochem.tuwien.ac.at></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> EECE stands for "exact exchange for correlated electrons" and implements<br> onsite HF-exchange inside the spheres. One can then do hybrid-methods<br>with that, eventually replacing LDA+U (although it is much less working<br>than we hoped).<br><br>However, it is not yet available in the current release, but will be<br>released WIEN2k_07.<br><br><br>G.C.ZHOU schrieb:<br>> Dear prof. and users:<br>> I have read the program in lapw2.F, when the MODUS1='EECE ', I can do <br>> the density for select<br>> electron of atoms. And I read the program is write:<br>> <br>> IF(MODUS1.eq.'EECE ') then<br>> read(5,*)natu !EECE<br>> do i=1,natu
!EECE<br>> read(5,*)jatu,nlatu !EECE<br>> enddo !EECE<br>> endif<br>> <br>> the file 5 is case.in2, and I what to calculated the d electron of Zn in <br>> ZnO, and write the<br>> case.in2 as:<br>> <br>> TOT EECE (TOT,FOR,QTL,EFG,FERMI)<br>> -9.3 24.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<br>> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br>> 1<br>> 1 2<br>> 0 0 4 0 4 4 6 0 6 4 8 0 8 4 8 8 10 0 10 4 10 8<br>> 0 0 4 0 4 4 6 0 6 4 8 0 8 4 8 8 10 0 10 4 10 8<br>> 20. GMAX<br>> NOFILE FILE/NOFILE write recprlist<br>> <br>> unfortunately, I can't do the dstart in the init_lapw.<br>> what I want to know that how I can write the case.in2 when I want to do <br>> the EECE? and what's<br>> the meaning of jatu and nlatu? how to set it in the calculation.<br>> <br>> Or, I should use
another way???<br>> <br>> Thanks!<br>> <br>> ------------------------------------------------------------------------<br>> G.C.ZHOU<br>> 2006-12-18<br>> <br>> <br>> ------------------------------------------------------------------------<br>> <br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: blaha@theochem.tuwien.ac.at WWW:<br>http://info.tuwien.ac.at/theochem/<br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing
list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><p> Send instant messages to your online friends http://uk.messenger.yahoo.com