<table cellspacing="0" cellpadding="0" border="0"><tr><td valign="top"><p dir="ltr">The challenge has been resolved just by increasing nbnd from 4 to 8 as directed.<br>
Thank you very much Sir. I appreciate all your responses.</p>
<p dir="ltr">Rita<br>
University of Benin</p>
<p dir="ltr"><a href="https://overview.mail.yahoo.com/mobile/?.src=Android">Sent from Yahoo Mail on Android</a></p>
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<span style="font-weight:bold">From:</span>
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Omamuyovwi Akemu <omamuyovwiakemu@yahoo.com>; <br>
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<span style="font-weight:bold">To:</span>
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pw_forum@pwscf.org <pw_forum@pwscf.org>; <br>
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<span style="font-weight:bold">Subject:</span>
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Re: ISSUES WITH BANDS CALCULATION <br>
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<span style="font-weight:bold">Sent:</span>
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Mon, Jan 18, 2016 8:48:22 PM <br>
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<td valign="top"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div>Many many thanks Sir. I sincerely appreciate your comments.</div><div>Attached to this mail are my inputs.</div><div>Thank you again Sir.</div><div><br clear="none"></div><div>Rita.</div><div>University of Benin<br clear="none"></div><div id="yui_3_16_0_1_1453149367811_4352"><span></span></div><br clear="none"> <div class="qtdSeparateBR" id="yui_3_16_0_1_1453149367811_4367"><br clear="none"><br clear="none"></div><div class="yqt3062138716" id="yqt02100"><div class="yahoo_quoted" id="yui_3_16_0_1_1453149367811_4372" style="display:block;"> <div id="yui_3_16_0_1_1453149367811_4371" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div id="yui_3_16_0_1_1453149367811_4370"
style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div dir="ltr" id="yui_3_16_0_1_1453149367811_4369"> <font id="yui_3_16_0_1_1453149367811_4368" face="Arial" size="2"> </font><hr id="yui_3_16_0_1_1453149367811_4474" size="1"> <b><span style="font-weight:bold;">From:</span></b> "omamuyovwiakemu@yahoo.com" <omamuyovwiakemu@yahoo.com><br clear="none"> <b><span style="font-weight:bold;">To:</span></b> "pw_forum@pwscf.org" <pw_forum@pwscf.org> <br clear="none"> <b><span style="font-weight:bold;">Sent:</span></b> Monday, January 18, 2016 1:28 PM<br clear="none"> <b><span style="font-weight:bold;">Subject:</span></b> Re: ISSUES WITH BANDS CALCULATION<br clear="none"> </div> <div class="y_msg_container" id="yui_3_16_0_1_1453149367811_4373"><br clear="none"><div id="yiv9231445031"><div id="yui_3_16_0_1_1453149367811_4379"><table id="yui_3_16_0_1_1453149367811_4378"
border="0" cellpadding="0" cellspacing="0"><tbody id="yui_3_16_0_1_1453149367811_4377"><tr id="yui_3_16_0_1_1453149367811_4376"><td colspan="1" rowspan="1" valign="top" id="yui_3_16_0_1_1453149367811_4375"><div dir="ltr" id="yui_3_16_0_1_1453149367811_4374">I really appreciate your prompt reply Sir.</div>
<div dir="ltr" id="yui_3_16_0_1_1453149367811_4380">The alloy actually displays half-metallic properties.<br clear="none">
I did not indicate nbnd in the 'scf' calculation but it was indicated in the 'nscf' calculation.</div>
<div dir="ltr" id="yui_3_16_0_1_1453149367811_4381">Rita.<br clear="none">
University of Benin</div>
<div dir="ltr"><a rel="nofollow" shape="rect" target="_blank" href="https://overview.mail.yahoo.com/mobile/?.src=Android">Sent from Yahoo Mail on Android</a></div>
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<span style="font-weight:bold;">From:</span>
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omamuyovwiakemu@yahoo.com <omamuyovwiakemu@yahoo.com>; <br clear="none">
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<span style="font-weight:bold;">To:</span>
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pw_forum@pwscf.org <pw_forum@pwscf.org>; <br clear="none">
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<span style="font-weight:bold;">Subject:</span>
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ISSUES WITH BANDS CALCULATION <br clear="none">
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<span style="font-weight:bold;">Sent:</span>
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Mon, Jan 18, 2016 11:19:30 AM <br clear="none">
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<table id="yui_3_16_0_1_1453149367811_4553" border="0" cellpadding="0" cellspacing="0"><tbody id="yui_3_16_0_1_1453149367811_4552"><tr id="yui_3_16_0_1_1453149367811_4551"><td colspan="1" rowspan="1" valign="top" id="yui_3_16_0_1_1453149367811_4550"><table id="yui_3_16_0_1_1453149367811_4549" border="0" cellpadding="0" cellspacing="0"><tbody id="yui_3_16_0_1_1453149367811_4548"><tr id="yui_3_16_0_1_1453149367811_4547"><td colspan="1" rowspan="1" valign="top" id="yui_3_16_0_1_1453149367811_4546"><div dir="ltr" id="yui_3_16_0_1_1453149367811_4657">Dear QE users,</div>
<div dir="ltr" id="yui_3_16_0_1_1453149367811_4690">Pls I encountered a challenge while trying to plot the band structure for a binary alloy.<br clear="none">
I realize after using plotband.x interactively that the conduction bands(top bands) were not present on the <br clear="none">
plot. I increased the range but all no avail. I also discovered that conduction bands isn't available on the band file as expected. It's been impossible to get the band gap ( the difference between the valence and conduction bands). </div>
<div dir="ltr" id="yui_3_16_0_1_1453149367811_4592">Pls I will sincerely appreciate any comment on what to do to fix this problem.<br clear="none">
Thank you.<br clear="none"></div>
<div dir="ltr" id="yui_3_16_0_1_1453149367811_4545">Jolayemi Omamuyovwi Rita(Mrs)<br clear="none">
Research Student<br clear="none">
Department of Physics<br clear="none">
University of Benin<br clear="none">
Nigeria.<br clear="none">
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