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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've successfully done band structure modeling for
anatase, I'll go back and find what I chose for high symmetry lines, or find the
reference I used. I guess I just thought it was strange that the nscf
calculations were being done separately, when you could just pick several paths
and do them all in one calculation.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Luke</FONT></DIV>
<BLOCKQUOTE style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<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@pwscf.org</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Monday, October 23, 2006 12:38
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Pw_forum] question about
bands calculation</DIV>
<DIV><BR></DIV>
<DIV>Dear Luke,</DIV>
<DIV>thanks for your reply. my structure is anatase titania.</DIV>
<DIV>Actually, i set the k-point paths according to high symmetry lines such
as \Gamma[0,0,0] to Z [0,0,0.5] , Z to Q[0,0.5,0.5] etc.</DIV>
<DIV>Is it right ?</DIV>
<DIV> </DIV>
<DIV>Regards,</DIV>
<DIV>hai-ping<BR><BR> </DIV>
<DIV><SPAN class=gmail_quote>On 10/22/06, <B class=gmail_sendername><A href="mailto:lukethulin@netscape.net">lukethulin@netscape.net</A></B> <<A href="mailto:lukethulin@netscape.net">lukethulin@netscape.net</A>> wrote:
</SPAN>
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<DIV bgcolor="#ffffff">
<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>
<DIV><SPAN class=e id=q_10e70716ed52f088_1>
<BLOCKQUOTE dir=ltr style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV style="BACKGROUND: #e4e4e4; FONT: 10pt arial"><B>From:</B> <A title=lanhaiping@gmail.com onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:lanhaiping@gmail.com" target=_blank>lan haiping</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:pw_forum@pwscf.org" target=_blank>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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