Regarding your first question you would see:<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-May/005277.html<br> and your second question:<br> Changing the window will change the number of electrons. Thus performing an SCF reducing the window will not be an all electronic caclulation. However, after performing an SCF, it is possible to change the window to remove some electrons to have a better look at the effect of some particular electrons, e.g. see the first and second tasks of wien2k, wher you would plot charge densities (changing Emin in the case.in2 to truncate semicore electrons) and DOS's (changing Emin and Emax in case.int).<br> <br> Of course increasing the Emax in case.in1 is always possible!! But it is necessary only SOC is included to improve the expansions.<br> <br><b><i>"Atta-fynn, Raymond" <attafynn@uta.edu></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px;
padding-left: 5px;"> <meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"> <div id="idOWAReplyText97708" dir="ltr"> <div dir="ltr"><font color="#000000" face="Arial" size="2">Dear WIEN users,</font></div> <div dir="ltr"> </div> <div dir="ltr">(1) What exactly is the plane wave scaling factor in </div> <div dir="ltr">case.inm. It is not mentioned at all in the manual. Is </div> <div dir="ltr">it useful? Does help in convergence?</div> <div dir="ltr"> </div> <div dir="ltr">(2) If I'm only interested in the total energy in an SO </div> <div dir="ltr">calculation and NOT the Spin-orbit energy eigenvalues, </div> <div dir="ltr">can I make the energy window Emin and Emax in case.inso </div> <div dir="ltr">as small (in absolute value) as possible? </div> <div dir="ltr"> </div> <div dir="ltr">For example can I reduce the default Emin= -10 Ry and </div> <div dir="ltr">Emin=1.5 to Emin= -0.2 Ry and Emax = 0.2 Ry to save </div>
<div dir="ltr">some computation time. </div> <div dir="ltr"><font color="#000000" face="Arial" size="2"></font> </div> <div dir="ltr"><font face="Arial" size="2">Thanks</font></div> <div dir="ltr"><font face="Arial" size="2"></font> </div> <div dir="ltr"><font face="Arial" size="2">R. Atta-Fynn</font></div></div> <div id="idSignature33393" dir="ltr"> <div><font color="#000000" face="Arial" size="2"></font> </div></div>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No.
:+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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