<div>thanks ,Luke.</div>
<div><br><br> </div>
<div><span class="gmail_quote">On 10/23/06, <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>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
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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'm not sure, your input file looks pretty good to me. You can try this path that I've used in past.</font></div>
<div>
<p style="MARGIN: 0in 0in 0pt"><span><font face="Courier New" size="2">K_POINTS tpiba <br>23 <br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.400000000<span> </span>1.000000000 <br><span>
</span>0.000000000<span> </span>0.000000000<span> </span>0.350000000<span> </span>1.000000000 <br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.300000000<span> </span>1.000000000
<br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.250000000<span> </span>1.000000000 <br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.200000000<span> </span>
1.000000000 <br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.150000000<span> </span>1.000000000 <br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.100000000<span>
</span>1.000000000 <br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.050000000<span> </span>1.000000000 <br><span> </span>0.000000000<span> </span>0.000000000<span> </span>0.000000000
<span> </span>1.000000000 <br><span> </span>0.050000000<span> </span>0.050000000<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.100000000<span> </span>0.100000000<span> </span>
0.000000000<span> </span>1.000000000 <br><span> </span>0.150000000<span> </span>0.150000000<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.200000000<span> </span>0.200000000<span>
</span>0.000000000<span> </span>1.000000000 <br><span> </span>0.250000000<span> </span>0.250000000<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.300000000<span> </span>0.300000000
<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.350000000<span> </span>0.350000000<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.400000000<span> </span>
0.400000000<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.450000000<span> </span>0.450000000<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.500000000<span>
</span>0.500000000<span> </span>0.000000000<span> </span>1.000000000 <br><span> </span>0.500000000<span> </span>0.500000000<span> </span>0.050000000<span> </span>1.000000000 <br><span> </span>0.500000000
<span> </span>0.500000000<span> </span>0.100000000<span> </span>1.000000000 <br><span> </span>0.500000000<span> </span><span> </span>0.500000000<span> </span>0.150000000<span> </span>1.000000000 <br>
<span> </span>0.500000000<span> </span>0.500000000<span> </span>0.200000000<span> </span>1.000000000 </font><br></span></p>
<p style="MARGIN: 0in 0in 0pt"><span><font face="Arial" size="2">My bands output file gave:</font></span></p>
<p style="MARGIN: 0in 0in 0pt"><span><font face="Arial" size="2"></font></span> </p>
<p style="MARGIN: 0in 0in 0pt"><span><span style="FONT-SIZE: 12pt">Highest occupied, lowest unoccupied level (ev):<span> </span><span> </span>7.2352<span> </span>9.3408</span></span></p>
<p style="MARGIN: 0in 0in 0pt"><span><span style="FONT-SIZE: 12pt"></span></span> </p>
<p style="MARGIN: 0in 0in 0pt"><span><span style="FONT-SIZE: 12pt"><font face="Arial" size="2">Luke</font></span></span></p></div>
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px"><span class="q">
<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@pwscf.org</a> </div></span>
<div><span class="e" id="q_10e75bb8717fd76a_2">
<div style="FONT: 10pt arial"><b>Sent:</b> Monday, October 23, 2006 10:14 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 you pacient explaination and suggest.</div>
<div> </div>
<div>i recalculated this anatase tio2 in succession again with input below, and found again there were no output about highest occupied and lowest unoccupied level in the 'bands' output. i just think it is so strange to understand, though i could calculate correctly-like bands structure.
</div>
<div> </div>
<div> </div>
<div>kpoints for 'scf' is using mp grid 8x8x8 without offsets.and kpoint path for 'bands' calculations is \Gamma[0,0,0] to X [0,0,0.5], from x[0,0,0.5] to [0.0.5,0.5], from [0.0, 0.5,0.5] to [0.5,0.5,0.5] ,from[0.5,0.5
,0.5] to[0.0,0.0 ,0.5]</div>
<div>Do you think any fault related to my kpoint path consideration,or any other parameters in</div>
<div>the input file? </div>
<div> </div>
<div> </div>
<div> </div>
<div>&CONTROL<br> title = 'TiO2' ,<br> calculation = 'bands',<br> verbosity = 'default',<br> tprnfor = .true.,<br> outdir = '/home/haiping/tmp/',<br> prefix = 'tio2',
<br> disk_io = 'default',<br> nstep = 200,<br> pseudo_dir = '/home/haiping/espresso-3.0/pseudo/',<br> etot_conv_thr= 1.0D-4<br> forc_conv_thr= 1.0D-4<br>/ </div>
<div>
<p>&SYSTEM<br> ibrav= 7,<br> celldm(1)=7.1526162323759346,celldm(3)=2.5136063408190221,<br> nat = 6 ,<br> ntyp = 2 ,<br> nbnd = 30 ,<br> ecutwfc =
30.0000000000,<br> ecutrho = 240.00<br> occupations = 'fixed' ,<br>/</p>
<p>&ELECTRONS<br> electron_maxstep = 100,<br> conv_thr = 1.0e-12,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.300000000,<br> mixing_ndim = 8,<br> diagonalization = 'cg' ,<br>/<br>ATOMIC_SPECIES
<br>O 15.999 O.pbe-rrkjus.UPF<br>Ti 47.867 Ti.pbe-sp-van_ak.UPF<br>ATOMIC_POSITIONS angstrom<br>Ti 0.000000000 -0.946250000 -1.189250000<br>Ti 0.000000000 0.946250000 1.189250000<br>O 0.000000000
0.946250000 -0.796426921<br>O 0.000000000 -0.946250000 0.796426921<br>O 1.892500000 0.946250000 1.582073079<br>O -1.892500000 -0.946250000 -1.582073079<br>K_POINTS crystal<br> 41<br>0.0
0.0 0.0 1<br>0.0 0.0 0.1 1<br>0.0 0.0 0.2 1<br>0.0 0.0 0.3 1<br>0.0 0.0 0.4 1<br>0.0 0.0 0.5 1<br>0.0 0.05 0.5 1<br>0.0 0.10 0.5 1<br>0.0 0.15 0.5 1<br>0.0 0.20 0.5 1<br>0.0 0.25 0.5 1<br>0.0 0.30 0.5 1<br>0.0 0.35
0.5 1<br>0.0 0.40 0.5 1<br>0.0 0.45 0.5 1<br>0.0 0.50 0.5 1<br>0.05 0.50 0.5 1<br>0.10 0.50 0.5 1<br>0.15 0.50 0.5 1<br>0.20 0.50 0.50 1<br>0.25 0.50 0.50 1<br>0.30 0.50 0.50 1<br>0.35 0.50 0.50 1<br>0.40 0.50 0.50 1<br>
0.45 0.50 0.50 1<br>0.50 0.50 0.50 1<br>0.467 0.467 0.50 1<br>0.433 0.433 0.50 1<br>0.400 0.400 0.50 1<br>0.367 0.367 0.50 1<br>0.333 0.333 0.50 1<br>0.30 0.30 0.50 1<br>0.267 0.267 0.50 1<br>0.233 0.233 0.50 1<br>0.20
0.20 0.50 1<br>0.167 0.167 0.50 1<br>0.133 0.133 0.50 1<br>0.100 0.100 0.50 1<br>0.067 0.067 0.50 1<br>0.033 0.033 0.50 1<br>0.00 0.00 0.50 1<br></p>
<p> </p>
<p>Yours,</p>
<p>hai-ping</p>
<p> </p></div>
<div><br> </div>
<div><span class="gmail_quote">On 10/23/06, <b class="gmail_sendername"><a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:lukethulin@netscape.net" target="_blank">lukethulin@netscape.net</a></b> <
<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:lukethulin@netscape.net" target="_blank">lukethulin@netscape.net</a>> wrote: </span>
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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"><span>
<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>
</span>
<div><span>
<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@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 onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:lukethulin@netscape.net" target="_blank">lukethulin@netscape.net</a></b> <
<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:lukethulin@netscape.net" target="_blank">lukethulin@netscape.net</a>> wrote: </span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<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>
<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>
<div> </div></blockquote></span></div></div></blockquote></div><br></span></div></blockquote></div></blockquote></div><br></span></div></blockquote></div></blockquote></div><br>