http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004966.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-April/005107.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004972.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004984.html<br> <br> <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="idOWAReplyText87808" dir="ltr"> <div dir="ltr"><font color="#000000" face="Arial" size="2"></font> </div> <div dir="ltr"><font color="#000000" face="Arial" size="2">Dear WIEN users,</font></div> <div dir="ltr"><font face="Arial" size="2"></font> </div> <div dir="ltr"><font face="Arial" size="2"> </font></div> <div dir="ltr"><font face="Arial" size="2">there is something about
Emin, Emax in case.inso that I do not understand. </font></div> <div dir="ltr"><font face="Arial" size="2">I thought Emax and Emin simply specified the energy window for which </font></div> <div dir="ltr"><font face="Arial" size="2">eigenvalues should be printed. I was running a spin-polarized + spin orbit </font></div> <div dir="ltr"><font face="Arial" size="2">calculation (with Ecut = 5 Ry in case.in1) and Emin, Emax= -10 Ry, 2.5 Ry. </font></div> <div dir="ltr"><font face="Arial" size="2">But <font>I the calculation was taking too long and </font></font></div> <div dir="ltr"><font face="Arial" size="2"><font>needed only the TOTAL ENERGY</font> and </font></div> <div dir="ltr"><font face="Arial" size="2">NOT the eigenvalues so I reduced the energy </font></div> <div dir="ltr"><font face="Arial" size="2">window in case.inso from [-10 Ry, 2.5 Ry] to </font></div> <div dir="ltr"><font face="Arial" size="2">[-0.1 Ry, 0.1 Ry] to
speed up the calculation. </font></div> <div dir="ltr"><font face="Arial" size="2">I got the idea from part of an old reply by P. Blaha (see below)</font></div> <div dir="ltr"><font face="Arial" size="2"></font> </div> <div dir="ltr"><font face="Arial" size="2">The total energy went up by about 100 Ry which I find quite puzzling. </font></div> <div dir="ltr"><font face="Arial" size="2">My question is: what are the minimum requirements that Emin and Emax </font></div> <div dir="ltr"><font face="Arial" size="2">should satisfy? How small can Emax be and how large can Emin be? </font></div> <div dir="ltr"><font face="Arial" size="2">How do they influence the total energy?</font></div> <div dir="ltr"> </div> <div dir="ltr"><font face="Arial" size="2">Thanks</font></div> <div dir="ltr"> </div> <div dir="ltr"><font face="Arial" size="2">Ray Atta-Fynn</font> </div> <div dir="ltr"> </div> <div
dir="ltr">========================================================</div> <div dir="ltr"> </div> <div dir="ltr">P. Blala wrote:</div> <div dir="ltr"> </div> <div dir="ltr"> Be sure that case.inso has a as small as possible E-window ! This<br>should limit the size of the vectorso files (lapw1 probably needs a large<br>E-range for larger variational freedom, but in lapwso you should write<br>ONLY the required E-range</div> <div dir="ltr"> </div></div> <div id="idSignature27469" 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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