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<DIV><FONT face=Arial size=2>Hai-ping,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I don't think you're going about a band structure
calculation correctly. The scf calculation should only use automatic
k-point selection of (4,4,4) or something like that. The following nscf
calculation needs you to input k-paths along high symmetry lines that vary by
crystal structure. What form of titania are you modeling, anatase,
rutile?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Luke</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=lanhaiping@gmail.com href="mailto:lanhaiping@gmail.com">lan
haiping</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org href="mailto:pw_forum@pwscf.org">pw_forum</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Saturday, October 21, 2006 2:31
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] question about bands
calculation</DIV>
<DIV><BR></DIV>
<DIV>Hi!</DIV>
<DIV> </DIV>
<DIV> i have a question about bands calculation .</DIV>
<DIV> Just after finished a '<STRONG>scf</STRONG>' calculation for
tio2, i performed a series (about 5)
'<STRONG>nscf</STRONG>' calculations with different k-grid paths.
Except k-grid path, all settings are the same for these series ' nscf '
calculation. </DIV>
<DIV>In some nscf-output, the values of "Highest occupied level and
lowest unoccuped level" are found. But these values are not
found in the other nscf-output . I donot know what the reasons are related to
. Morever, i also came to a calculation failed with complains "Too many
eigenvalues are not converged". </DIV>
<DIV> </DIV>
<DIV>Regards,</DIV>
<DIV>hai-ping</DIV>
<DIV> </DIV>
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