<DIV>
<DIV>Dear Wien2k developers,</DIV>
<DIV>This is to report that there is a small bug in the init_elast script of the WIEN2k_05.5, since the response to this command is as follows:</DIV>
<DIV>/usr/local/codes/wien2k/v05.5/pc/genetempl: Command not found.<BR>cp: cannot stat `tetra.templ': No such file or directory<BR>cp: cannot stat `rhomb.templ': No such file or directory</DIV>
<DIV>***********************************<BR>***********************************<BR>INITIALIZATION for EOS CALCULATIONS<BR>***********************************<BR>***********************************</DIV>
<DIV>...</DIV>
<DIV> </DIV>
<DIV>We could fix our problem finding the sample files from:</DIV>
<DIV> </DIV>
<DIV>./SRC_elast/example-MgO/elast/eos.templ<BR>./SRC_elast/example-MgO/elast/tetra.templ<BR>./SRC_elast/example-MgO/elast/rhomb.templ<BR></DIV>
<DIV>However, it might be better, if the appropriate files could be generated by the genetempl command.</DIV>
<DIV>Your,</DIV>
<DIV>S. Jalali</DIV>
<DIV><BR><B><I>yasuharu_shiraishi@fujifilm.co.jp</I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>Dear Reza Osaty,<BR><BR>Thank you ! I felt relieved !<BR><BR>And Sorry, I have more one question.<BR>I want to know how to determine Emax.<BR>I want to calculate total energy more accurate as possible as I can.<BR>I think if I set Emax larger, I can get more number of eigen value of band,<BR>so I think that I can get total energy more accurate.<BR>So I now set Emax=50.0<BR>But I also think that it is too large and band at large energy don't<BR>influence the total energy much.<BR>Is it strange?<BR><BR>Best regards.<BR><BR><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></BLOCKQUOTE></DIV><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>http://62.60.197.217/~sjalali/ho/jalali.html<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com