Dear Peiman,<br><br>yes, you can. In order to do so, one has to comment the following (two) lines in PW/input.f90:<br><br> IF( calculation /= 'nscf' ) CALL errore( 'iosys', &<br> 'tetrahedra should be used only for calculation of DOS', 1 )<br>
<br>and recompile the code again.<br>Mind, that 'tetrahedra' has to be used for DOS or SCF only, forces and stresses are<br>not reliable it this case (they are not variational). <br><br>Best regards,<br>Maxim.<br>
<br><div class="gmail_quote">2011/3/15 peyman amiri <span dir="ltr"><<a href="mailto:amiri_physics@yahoo.com">amiri_physics@yahoo.com</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top"><br>Dear all users<br>Can i use " occupations='tetrahedra' "<br>in my scf input file? i use this option and encounter with the message below:<br>
<br>{ from iosys : error # 1<br> tetrahedra should be used only for calculation of DOS}<br>What is wrong?<br>Thanks in advance<br>======================================<br>
Peiman Amiri<br>
Computational Condensed Matter Research Lab<br>
Physics Department, Isfahan University of Technology, Iran<br>
<br>
Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746 <br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Best regards, Max Popov<br>Ph.D. student<br>Materials center Leoben (MCL), Leoben, Austria.<br>