<html><head></head><body><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></div><div>Rita.</div><div>University of Benin<br></div><div id="yui_3_16_0_1_1453149367811_4352"><span></span></div><br> <div id="yui_3_16_0_1_1453149367811_4367" class="qtdSeparateBR"><br><br></div><div style="display: block;" id="yui_3_16_0_1_1453149367811_4372" class="yahoo_quoted"> <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 id="yui_3_16_0_1_1453149367811_4369" dir="ltr"> <font id="yui_3_16_0_1_1453149367811_4368" face="Arial" size="2"> <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> <b><span style="font-weight: bold;">To:</span></b> "pw_forum@pwscf.org" <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, January 18, 2016 1:28 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: ISSUES WITH BANDS CALCULATION<br> </font> </div> <div id="yui_3_16_0_1_1453149367811_4373" class="y_msg_container"><br><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 id="yui_3_16_0_1_1453149367811_4375" colspan="1" rowspan="1" valign="top"><div id="yui_3_16_0_1_1453149367811_4374" dir="ltr">I really appreciate your prompt reply Sir.</div>
<div id="yui_3_16_0_1_1453149367811_4380" dir="ltr">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 id="yui_3_16_0_1_1453149367811_4381" dir="ltr">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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<b>
<span style="font-weight:bold;">From:</span>
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omamuyovwiakemu@yahoo.com <omamuyovwiakemu@yahoo.com>; <br clear="none">
<b>
<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 id="yui_3_16_0_1_1453149367811_4550" colspan="1" rowspan="1" valign="top"><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 id="yui_3_16_0_1_1453149367811_4546" colspan="1" rowspan="1" valign="top"><div id="yui_3_16_0_1_1453149367811_4657" dir="ltr">Dear QE users,</div>
<div id="yui_3_16_0_1_1453149367811_4690" dir="ltr">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 id="yui_3_16_0_1_1453149367811_4592" dir="ltr">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 id="yui_3_16_0_1_1453149367811_4545" dir="ltr">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">
<a id="yui_3_16_0_1_1453149367811_4785" 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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