<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">There are seven electrons in your unit cell (1 for Cs, 7 for Se), so by setting nbnd=4 you can just reproduce the three fully occupied bands and the one that is half-filled. If you need more bands, just increase nbnd in CsSe.nscf.*.in<div class=""><br class=""></div><div class="">Giovanni<br class=""><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 18 Jan 2016, at 21:48, Omamuyovwi Akemu <<a href="mailto:omamuyovwiakemu@yahoo.com" class="">omamuyovwiakemu@yahoo.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div class="">Many many thanks Sir. I sincerely appreciate your comments.</div><div class="">Attached to this mail are my inputs.</div><div class="">Thank you again Sir.</div><div class=""><br class=""></div><div class="">Rita.</div><div class="">University of Benin<br class=""></div><div id="yui_3_16_0_1_1453149367811_4352" class=""><span class=""></span></div><br class=""><div id="yui_3_16_0_1_1453149367811_4367" class="qtdSeparateBR"><br class=""><br class=""></div><div id="yui_3_16_0_1_1453149367811_4372" class="yahoo_quoted" 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;" class=""><div id="yui_3_16_0_1_1453149367811_4370" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div id="yui_3_16_0_1_1453149367811_4369" dir="ltr" class=""><font id="yui_3_16_0_1_1453149367811_4368" face="Arial" size="2" class=""><hr id="yui_3_16_0_1_1453149367811_4474" size="1" class=""><b class=""><span style="font-weight: bold;" class="">From:</span></b><span class="Apple-converted-space"> </span>"<a href="mailto:omamuyovwiakemu@yahoo.com" class="">omamuyovwiakemu@yahoo.com</a>" <<a href="mailto:omamuyovwiakemu@yahoo.com" class="">omamuyovwiakemu@yahoo.com</a>><br class=""><b class=""><span style="font-weight: bold;" class="">To:</span></b><span class="Apple-converted-space"> </span>"<a href="mailto:pw_forum@pwscf.org" class="">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org" class="">pw_forum@pwscf.org</a>><span class="Apple-converted-space"> </span><br class=""><b class=""><span style="font-weight: bold;" class="">Sent:</span></b><span class="Apple-converted-space"> </span>Monday, January 18, 2016 1:28 PM<br class=""><b class=""><span style="font-weight: bold;" class="">Subject:</span></b><span class="Apple-converted-space"> </span>Re: ISSUES WITH BANDS CALCULATION<br class=""></font></div><div id="yui_3_16_0_1_1453149367811_4373" class="y_msg_container"><br class=""><div id="yiv9231445031" class=""><div id="yui_3_16_0_1_1453149367811_4379" class=""><table id="yui_3_16_0_1_1453149367811_4378" border="0" cellpadding="0" cellspacing="0" class=""><tbody id="yui_3_16_0_1_1453149367811_4377" class=""><tr id="yui_3_16_0_1_1453149367811_4376" class=""><td id="yui_3_16_0_1_1453149367811_4375" colspan="1" rowspan="1" valign="top" class=""><div id="yui_3_16_0_1_1453149367811_4374" dir="ltr" class="">I really appreciate your prompt reply Sir.</div><div id="yui_3_16_0_1_1453149367811_4380" dir="ltr" class="">The alloy actually displays half-metallic properties.<br clear="none" class="">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" class="">Rita.<br clear="none" class="">University of Benin</div><div dir="ltr" class=""><a rel="nofollow" shape="rect" target="_blank" href="https://overview.mail.yahoo.com/mobile/?.src=Android" class="">Sent from Yahoo Mail on Android</a></div></td></tr></tbody></table><div class="yiv9231445031yqt9296050797" id="yiv9231445031yqt94031"><div id="yiv9231445031_origMsg_" class=""><div id="yui_3_16_0_1_1453149367811_4382" class=""><br clear="none" class=""><div id="yui_3_16_0_1_1453149367811_4384" class=""><div id="yui_3_16_0_1_1453149367811_4383" style="font-size: 0.9em;" class=""><hr size="1" class=""><b class=""><span style="font-weight: bold;" class="">From:</span><span class="Apple-converted-space"> </span></b><a href="mailto:omamuyovwiakemu@yahoo.com" class="">omamuyovwiakemu@yahoo.com</a> <<a href="mailto:omamuyovwiakemu@yahoo.com" class="">omamuyovwiakemu@yahoo.com</a>>;<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span><br clear="none" class=""><b class=""><span style="font-weight: bold;" class="">To:</span><span class="Apple-converted-space"> </span></b><a href="mailto:pw_forum@pwscf.org" class="">pw_forum@pwscf.org</a> <<a href="mailto:pw_forum@pwscf.org" class="">pw_forum@pwscf.org</a>>;<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span><br clear="none" class=""><b class=""><span style="font-weight: bold;" class="">Subject:</span><span class="Apple-converted-space"> </span></b>ISSUES WITH BANDS CALCULATION<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span><br clear="none" class=""><b class=""><span style="font-weight: bold;" class="">Sent:</span><span class="Apple-converted-space"> </span></b>Mon, Jan 18, 2016 11:19:30 AM<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span><br clear="none" class=""></div><br clear="none" class=""><table id="yui_3_16_0_1_1453149367811_4553" border="0" cellpadding="0" cellspacing="0" class=""><tbody id="yui_3_16_0_1_1453149367811_4552" class=""><tr id="yui_3_16_0_1_1453149367811_4551" class=""><td id="yui_3_16_0_1_1453149367811_4550" colspan="1" rowspan="1" valign="top" class=""><table id="yui_3_16_0_1_1453149367811_4549" border="0" cellpadding="0" cellspacing="0" class=""><tbody id="yui_3_16_0_1_1453149367811_4548" class=""><tr id="yui_3_16_0_1_1453149367811_4547" class=""><td id="yui_3_16_0_1_1453149367811_4546" colspan="1" rowspan="1" valign="top" class=""><div id="yui_3_16_0_1_1453149367811_4657" dir="ltr" class="">Dear QE users,</div><div id="yui_3_16_0_1_1453149367811_4690" dir="ltr" class="">Pls I encountered a challenge while trying to plot the band structure for a binary alloy.<br clear="none" class="">I realize after using plotband.x interactively that the conduction bands(top bands) were not present on the<span class="Apple-converted-space"> </span><br clear="none" class="">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).<span class="Apple-converted-space"> </span></div><div id="yui_3_16_0_1_1453149367811_4592" dir="ltr" class="">Pls I will sincerely appreciate any comment on what to do to fix this problem.<br clear="none" class="">Thank you.<br clear="none" class=""></div><div id="yui_3_16_0_1_1453149367811_4545" dir="ltr" class="">Jolayemi Omamuyovwi Rita(Mrs)<br clear="none" class="">Research Student<br clear="none" class="">Department of Physics<br clear="none" class="">University of Benin<br clear="none" class="">Nigeria.<br clear="none" class=""><a id="yui_3_16_0_1_1453149367811_4785" rel="nofollow" shape="rect" target="_blank" href="https://overview.mail.yahoo.com/mobile/?.src=Android" class="">Sent from Yahoo Mail on Android</a></div></td></tr></tbody></table></td></tr></tbody></table></div></div></div></div></div></div><br class=""><br class=""></div></div></div></div></div><span id="cid:6bfbd7fa-ac4b-4d1f-8c21-b6499b851a0a@yahoo.com"><CsSe.scf.8.243.in></span><span id="cid:f5120a44-fe91-7d0b-c28d-34a350b9eea1@yahoo.com"><CsSe.nscf.8.243.in></span><span id="cid:dcd79875-a6e4-e28c-9ab2-7ee288afa9ad@yahoo.com"><band_up.in></span><span id="cid:c3cad6e3-d468-c766-86b1-78ed46ea44b8@yahoo.com"><band_down.in></span><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Pw_forum mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Pw_forum@pwscf.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">Pw_forum@pwscf.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="http://pwscf.org/mailman/listinfo/pw_forum" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">http://pwscf.org/mailman/listinfo/pw_forum</a></div></blockquote></div><br class=""><div class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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