<div>Dear all,<br></div><div><br></div><div>When I used occupations='tetrahedra' in my scf calculation, everything was OK. And in another scf calculation I had the same error.</div><div>I don't understand, why this error appear in one case and disappear in another. </div>
<div>Can you explain me this situation, please?</div><div>Thanks.</div><br><div class="gmail_quote">2011/3/15 Максим Попов <span dir="ltr"><<a href="mailto:max.n.popov@gmail.com">max.n.popov@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">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"><div><div class="h5">2011/3/15 peyman amiri <span dir="ltr"><<a href="mailto:amiri_physics@yahoo.com" target="_blank">amiri_physics@yahoo.com</a>></span><br></div></div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204, 204, 204);padding-left:1ex">
<div><div class="h5">
<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><font color="#888888"><br><br clear="all"><br>-- <br>Best regards, Max Popov<br>Ph.D. student<br>Materials center Leoben (MCL), Leoben, Austria.<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div>Sincerely yours</div><div>Alexander G. Kvashnin</div><div>--------------------------------------------------------------------------------------------------------------------------------</div>
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