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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 class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="mso-fareast-font-family: 'MS Mincho'"><FONT face="Courier New" size=2>K_POINTS tpiba <BR>23 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.400000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.350000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.300000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.250000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.200000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.150000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.100000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.050000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.050000000<SPAN style="mso-spacerun: yes">
</SPAN>0.050000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.100000000<SPAN style="mso-spacerun: yes">
</SPAN>0.100000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.150000000<SPAN style="mso-spacerun: yes">
</SPAN>0.150000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.200000000<SPAN style="mso-spacerun: yes">
</SPAN>0.200000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.250000000<SPAN style="mso-spacerun: yes">
</SPAN>0.250000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.300000000<SPAN style="mso-spacerun: yes">
</SPAN>0.300000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.350000000<SPAN style="mso-spacerun: yes">
</SPAN>0.350000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.400000000<SPAN style="mso-spacerun: yes">
</SPAN>0.400000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.450000000<SPAN style="mso-spacerun: yes">
</SPAN>0.450000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.500000000<SPAN style="mso-spacerun: yes">
</SPAN>0.500000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.500000000<SPAN style="mso-spacerun: yes">
</SPAN>0.500000000<SPAN style="mso-spacerun: yes">
</SPAN>0.050000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.500000000<SPAN style="mso-spacerun: yes">
</SPAN>0.500000000<SPAN style="mso-spacerun: yes">
</SPAN>0.100000000<SPAN style="mso-spacerun: yes">
</SPAN>1.000000000 <BR><SPAN style="mso-spacerun: yes">
</SPAN>0.500000000<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.500000000<SPAN style="mso-spacerun: yes"> </SPAN>0.150000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000000
<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.500000000<SPAN style="mso-spacerun: yes"> </SPAN>0.500000000<SPAN style="mso-spacerun: yes"> </SPAN>0.200000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000000
</FONT><BR></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="mso-fareast-font-family: 'MS Mincho'"><FONT face=Arial size=2>My bands
output file gave:</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="mso-fareast-font-family: 'MS Mincho'"><FONT face=Arial size=2></FONT></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="mso-fareast-font-family: 'MS Mincho'"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'MS Mincho'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">Highest
occupied, lowest unoccupied level (ev):<SPAN style="mso-spacerun: yes">
</SPAN><SPAN style="mso-spacerun: yes"> </SPAN>7.2352<SPAN style="mso-spacerun: yes"> </SPAN>9.3408</SPAN></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="mso-fareast-font-family: 'MS Mincho'"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'MS Mincho'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="mso-fareast-font-family: 'MS Mincho'"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'MS Mincho'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><FONT face=Arial size=2>Luke</FONT></SPAN></P></SPAN></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 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 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">
<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'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 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></SPAN>
<DIV><SPAN class=e id=q_10e752128e9c9ce3_2>
<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></BLOCKQUOTE></BODY></HTML>