Hi, <div><br></div><div>if your question is for the overlap between the bands, in the input file for band.x executable, add this line:</div><div><br></div><div> no_overlap=.true.,</div><div><br></div><div>regards,</div><div>
Claudia Loyola</div>
<div><br><div class="gmail_quote">On Sun, Feb 20, 2011 at 5:45 PM, Lun Yue <span dir="ltr"><<a href="mailto:lyue@gmx.net" target="_blank">lyue@gmx.net</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear pwscf users,<br>
<br>
I did some calculations about bulk TiO2 rutile and got a really strange band structure diagram:<br>
<a href="http://img840.imageshack.us/i/rutilebands.png/" target="_blank">http://img840.imageshack.us/i/rutilebands.png/</a><br>
<br>
I checked the input files but could not find the problem, please help me in figuring out it.<br>
<br>
<br>
Best regards,<br>
Lun Yue<br>
<br>
My input files:<br>
<br>
======= <a href="http://rutile.scf.in" target="_blank">rutile.scf.in</a> ===============<br>
<br>
&control<br>
calculation = 'scf',<br>
prefix = 'rutile_scf',<br>
verbosity = 'default',<br>
/<br>
&system<br>
ibrav = 6,<br>
celldm(1) = 8.680890966,<br>
celldm(3) = 0.64394729330137,<br>
nat = 6,<br>
ntyp = 2,<br>
ecutwfc = 40,<br>
ecutrho = 400,<br>
occupations = 'fixed',<br>
nbnd = 40,<br>
/<br>
&electrons<br>
conv_thr = 1.0e-09,<br>
electron_maxstep = 100,<br>
mixing_beta = 0.3,<br>
conv_thr = 1.0e-08,<br>
mixing_mode = 'plain',<br>
/<br>
<br>
ATOMIC_SPECIES<br>
O 15.999 O.pbe-van_ak.UPF<br>
Ti 47.867 Ti.pbe-sp-van_ak.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
Ti 0.00000000 0.00000000 0.00000000<br>
Ti 2.29686500 2.29686500 1.47906000<br>
O 1.40246577 1.40246577 0.00000000<br>
O -1.40246577 -1.40246577 0.00000000<br>
O 3.69933077 0.89439923 1.47906000<br>
O 0.89439923 3.69933077 1.47906000<br>
K_POINTS (automatic)<br>
6 6 6 0 0 0<br>
<br>
<br>
<br>
========= <a href="http://rutile.bands.in" target="_blank">rutile.bands.in</a> =============<br>
<br>
&control<br>
calculation = 'bands',<br>
prefix = 'rutile_scf',<br>
verbosity = 'default',<br>
/<br>
&system<br>
ibrav = 6,<br>
celldm(1) = 8.680890966,<br>
celldm(3) = 0.64394729330137,<br>
nat = 6,<br>
ntyp = 2,<br>
ecutwfc = 40,<br>
ecutrho = 400,<br>
occupations = 'fixed',<br>
nbnd = 40,<br>
/<br>
&electrons<br>
conv_thr = 1.0e-09,<br>
electron_maxstep = 100,<br>
mixing_beta = 0.3,<br>
conv_thr = 1.0e-08,<br>
mixing_mode = 'plain',<br>
/<br>
<br>
ATOMIC_SPECIES<br>
O 15.999 O.pbe-van_ak.UPF<br>
Ti 47.867 Ti.pbe-sp-van_ak.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
Ti 0.00000000 0.00000000 0.00000000<br>
Ti 2.29686500 2.29686500 1.47906000<br>
O 1.40246577 1.40246577 0.00000000<br>
O -1.40246577 -1.40246577 0.00000000<br>
O 3.69933077 0.89439923 1.47906000<br>
O 0.89439923 3.69933077 1.47906000<br>
K_POINTS crystal<br>
60<br>
0.5000000000 0.0000000000 0.5000000000 1.0<br>
0.4750000000 0.0000000000 0.4750000000 1.0<br>
0.4500000000 0.0000000000 0.4500000000 1.0<br>
0.4250000000 0.0000000000 0.4250000000 1.0<br>
0.4000000000 0.0000000000 0.4000000000 1.0<br>
0.3750000000 0.0000000000 0.3750000000 1.0<br>
0.3500000000 0.0000000000 0.3500000000 1.0<br>
0.3250000000 0.0000000000 0.3250000000 1.0<br>
0.3000000000 0.0000000000 0.3000000000 1.0<br>
0.2750000000 0.0000000000 0.2750000000 1.0<br>
0.2500000000 0.0000000000 0.2500000000 1.0<br>
0.2250000000 0.0000000000 0.2250000000 1.0<br>
0.2000000000 0.0000000000 0.2000000000 1.0<br>
0.1750000000 0.0000000000 0.1750000000 1.0<br>
0.1500000000 0.0000000000 0.1500000000 1.0<br>
0.1250000000 0.0000000000 0.1250000000 1.0<br>
0.1000000000 0.0000000000 0.1000000000 1.0<br>
0.0750000000 0.0000000000 0.0750000000 1.0<br>
0.0500000000 0.0000000000 0.0500000000 1.0<br>
0.0250000000 0.0000000000 0.0250000000 1.0<br>
0.0000000000 0.0000000000 0.0000000000 1.0<br>
0.0000000000 0.0454545455 0.0000000000 1.0<br>
0.0000000000 0.0909090909 0.0000000000 1.0<br>
0.0000000000 0.1363636364 0.0000000000 1.0<br>
0.0000000000 0.1818181818 0.0000000000 1.0<br>
0.0000000000 0.2272727273 0.0000000000 1.0<br>
0.0000000000 0.2727272727 0.0000000000 1.0<br>
0.0000000000 0.3181818182 0.0000000000 1.0<br>
0.0000000000 0.3636363636 0.0000000000 1.0<br>
0.0000000000 0.4090909091 0.0000000000 1.0<br>
0.0000000000 0.4545454545 0.0000000000 1.0<br>
0.0000000000 0.5000000000 0.0000000000 1.0<br>
0.0454545455 0.5000000000 0.0000000000 1.0<br>
0.0909090909 0.5000000000 0.0000000000 1.0<br>
0.1363636364 0.5000000000 0.0000000000 1.0<br>
0.1818181818 0.5000000000 0.0000000000 1.0<br>
0.2272727273 0.5000000000 0.0000000000 1.0<br>
0.2727272727 0.5000000000 0.0000000000 1.0<br>
0.3181818182 0.5000000000 0.0000000000 1.0<br>
0.3636363636 0.5000000000 0.0000000000 1.0<br>
0.4090909091 0.5000000000 0.0000000000 1.0<br>
0.4545454545 0.5000000000 0.0000000000 1.0<br>
0.5000000000 0.5000000000 0.0000000000 1.0<br>
0.5000000000 0.5000000000 0.0294117647 1.0<br>
0.5000000000 0.5000000000 0.0588235294 1.0<br>
0.5000000000 0.5000000000 0.0882352941 1.0<br>
0.5000000000 0.5000000000 0.1176470588 1.0<br>
0.5000000000 0.5000000000 0.1470588235 1.0<br>
0.5000000000 0.5000000000 0.1764705882 1.0<br>
0.5000000000 0.5000000000 0.2058823529 1.0<br>
0.5000000000 0.5000000000 0.2352941176 1.0<br>
0.5000000000 0.5000000000 0.2647058824 1.0<br>
0.5000000000 0.5000000000 0.2941176471 1.0<br>
0.5000000000 0.5000000000 0.3235294118 1.0<br>
0.5000000000 0.5000000000 0.3529411765 1.0<br>
0.5000000000 0.5000000000 0.3823529412 1.0<br>
0.5000000000 0.5000000000 0.4117647059 1.0<br>
0.5000000000 0.5000000000 0.4411764706 1.0<br>
0.5000000000 0.5000000000 0.4705882353 1.0<br>
0.5000000000 0.5000000000 0.5000000000 1.0<br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Claudia Loyola Canales<br>Postdoc in Computational Physics<br>Iowa State University<br>Iowa, USA<br><a href="http://www.lpmd.cl/claudial" target="_blank">www.lpmd.cl/claudial</a><div>
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</div>