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<body class='hmmessage'><div dir='ltr'><br><br><div><hr id="stopSpelling">From: ramzialaya@hotmail.fr<br>To: pw_forum@pwscf.org<br>Subject: K-points<br>Date: Mon, 10 Jun 2013 09:35:59 +0100<br><br>
<div dir="ltr"><div id="ecxMainContent" class="ecxt_mbgc ecxt_qtc ecxt_urtc" style="line-height:19px;color:rgb(68, 68, 68);top:0px;right:160px;bottom:0px;left:0px;font-family:'Segoe UI', 'Segoe UI Web Regular', 'Segoe UI Symbol', 'Helvetica Neue', 'BBAlpha Sans', 'S60 Sans', Arial, sans-serif;font-size:14px;"><div id="ecxmainContentContainer"><div id="ecxmsgListMainContainer" class="ecxMsgListMainContainer ecxslideOnResize" style="transition:top 367ms cubic-bezier(0.1, 0.9, 0.2, 1) 0s, left 367ms cubic-bezier(0.1, 0.9, 0.2, 1) 0s, right 367ms cubic-bezier(0.1, 0.9, 0.2, 1) 0s;top:0px;left:0px;right:0px;bottom:0px;"><div id="ecxreadingPaneSplitPane" class="ecxReadingPaneSplitPane ecxslideOnResize ecxt_mbgc ecxReadingPaneSplitPaneFull" style="top:0px;left:0px;transition:top 367ms cubic-bezier(0.1, 0.9, 0.2, 1) 0s, left 367ms cubic-bezier(0.1, 0.9, 0.2, 1) 0s, right 367ms cubic-bezier(0.1, 0.9, 0.2, 1) 0s;bottom:2.2em;right:0px;"><div id="ecxreadingPaneContainer0" class="ecxReadingPaneContainer ecxReadingPaneContainerNoActionBar ecxsc" style="padding-left:20px;bottom:0px;left:0px;right:0px;overflow-y:scroll;overflow-x:auto;top:0px !important;"><div id="ecxreadingPaneContentContainer" class="ecxClearBoth" style="clear:both;"><div id="ecxmsgParts" class="ecxMsgPartsContainer ecxClearBoth" style="clear:both;"><div class="ecxHasLayout ecxia_h_r ecxia_h_d ecxia_h_p ecxia_vc_h0 ecxia_vc_f0 ecxia_vc ecxHideSkype"><div class="ecx ecxExpanded"><div class="ecxReadMsgContainer ecxHasLayout ecxClearBoth ecxFullPart ecxNoHistory ecxRead ecxRmIc ecxHideH" style="clear:both;border-top-width:1px;border-top-style:solid;border-top-color:rgb(204, 204, 204);"><div id="ecxmp0_ctr"><div id="ecxmp0_msgPartBody" class="ecxMsgPartBody ecxClearBoth" style="clear:both;"><div id="ecxmpf0_readMsgBodyContainer" class="ecxReadMsgBody" style="padding:16px 0px 0px;"><div class="ecxSandboxScopeClass ecxExternalClass" id="ecxmpf0_MsgContainer" style="line-height:21px;font-size:15px;font-family:Calibri, sans-serif;"><div dir="ltr"><div dir="ltr"><font style="line-height:normal;font-size:12pt;"><span id="ecxresult_box" lang="en" style="line-height:22px;">Hi everyone,</span></font><br><div align="left"><font style="line-height:normal;font-size:12pt;"><span id="ecxresult_box" lang="en" style="line-height:22px;"><span class="ecxhps">I</span> <span class="ecxhps">am trying to</span> <span class="ecxhps">calculate</span> <span class="ecxhps">the band structure</span> <span class="ecxhps">for ternary</span> <span class="ecxhps">alloys in the</span> <span class="ecxhps">direction: </span></span></font><font style="line-height:normal;font-size:12pt;"><span style="line-height:22px;font-family:'Times New Roman', serif;">R - Ã - X - M</span></font><font style="line-height:normal;font-size:12pt;"><span style="line-height:22px;font-family:'Times New Roman', serif;"> - Ã </span></font><font style="line-height:normal;font-size:12pt;"><span id="ecxresult_box" lang="en" style="line-height:22px;">of the first Brillouin zone (BZ). </span></font><font style="line-height:normal;font-size:12pt;"><span id="ecxresult_box" lang="en" style="line-height:22px;"><span class="ecxhps">The number</span> <span class="ecxhps">of</span> <span class="ecxhps">input</span> <span class="ecxhps">k-points</span><span class="ecxhps"></span> <span class="ecxhps">equals</span> 2<span class="ecxhps">1,</span> <span class="ecxhps">but during</span> <span class="ecxhps">the</span> <span class="ecxhps">calculation</span> <span class="ecxhps">code generates</span> 85 k-points<span class="ecxhps">.</span></span></font><font style="line-height:normal;font-size:12pt;"><br style="line-height:22px;"></font><font style="line-height:normal;font-size:12pt;"><span id="ecxresult_box" class="ecxshort_text" lang="en" style="line-height:22px;">there is any idea how to fix that.</span></font><font style="line-height:normal;font-size:12pt;"><br style="line-height:22px;"></font><font style="line-height:normal;font-size:12pt;"><span id="ecxresult_box" class="ecxshort_text" lang="en" style="line-height:22px;">thinks in advance </span></font><br><div><br><font style="line-height:normal;font-size:12pt;">ALAYA Ramzi<br style="line-height:22px;"></font><br>Input script:<font style="line-height:normal;font-size:12pt;"><br style="line-height:22px;"></font><font style="line-height:normal;font-size:12pt;"><span id="ecxresult_box" class="ecxshort_text" lang="en" style="line-height:22px;"><span class="ecxhps"></span></span></font></div></div><br><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">&control<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> calculation='nscf'<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> restart_mode='from_scratch',<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> tstress =
.true.<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> tprnfor =
.true.<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> prefix='815-28',<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> pseudo_dir =
'/home/test/pseudo/',<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> outdir='/home/test/tp/'<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> /<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> &system<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> ibrav= 1, celldm(1) =18.50, nat= 64, ntyp= 3, nbnd
=160,<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> ecutwfc
=40.0, ecutrho = 160.0,<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> /<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> &electrons<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> diagonalization='david'<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> conv_thr =
1.0e-6<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> mixing_beta
= 0.6<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> /<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">ATOMIC_SPECIES<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> al 26.9815 al_pz.upf<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> n 14.0067 n_pz.upf<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> bi 208.980
bi_pz.upf<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">ATOMIC_POSITIONS<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.00000000 0.00000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.00000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.00000000 0.50000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.50000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.00000000 0.00000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.00000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.00000000 0.50000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.50000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.25000000 0.25000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.25000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.25000000 0.75000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.75000000
0.00000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.25000000 0.25000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.25000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.25000000 0.75000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.75000000
0.50000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.25000000 0.00000000
0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.00000000
0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al
0.25000000 0.50000000 0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.50000000
0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.25000000 0.00000000
0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.00000000
0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.25000000 0.50000000
0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.75000000 0.50000000
0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al
0.00000000 0.25000000 0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.25000000
0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.00000000 0.75000000
0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.75000000
0.25000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.00000000 0.25000000
0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.25000000
0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al
0.00000000 0.75000000 0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">al 0.50000000 0.75000000
0.75000000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.12500000 0.12500000
0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.62500000 0.12500000
0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.12500000 0.62500000
0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.62500000 0.62500000
0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">bi 0.12500000 0.12500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.62500000 0.12500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.12500000 0.62500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.62500000 0.62500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.37500000 0.37500000
0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">bi 0.87500000 0.37500000
0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.37500000 0.87500000
0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n
0.87500000 0.87500000 0.12500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.37500000 0.37500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">bi 0.87500000 0.37500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.37500000 0.87500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.87500000 0.87500000
0.62500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n
0.37500000 0.12500000 0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n
0.87500000 0.12500000 0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">bi 0.37500000 0.62500000
0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.87500000 0.62500000
0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.37500000 0.12500000
0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.87500000 0.12500000
0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.37500000 0.62500000
0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.87500000 0.62500000
0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">bi 0.12500000
0.37500000 0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.62500000 0.37500000
0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.12500000 0.87500000
0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">bi 0.62500000 0.87500000
0.37500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.12500000 0.37500000
0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.62500000 0.37500000
0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n 0.12500000 0.87500000
0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">n
0.62500000 0.87500000 0.87500000<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> </span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> </span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">K_POINTS <o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 21<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.5000 0.5000
0.5000 1<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.4000 0.4000
0.4000 2<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.3000 0.3000
0.3000 3<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.2000 0.2000
0.2000 4<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.1000 0.1000
0.1000 5<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.0000
0.0000 6<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.0000 0.1000
7<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.0000
0.2000 8<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.0000
0.3000 9<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.0000
0.4000 10<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.0000
0.5000 11<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.1000
0.5000 12<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.2000
0.5000 13<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.3000
0.5000 14<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.4000
0.5000 15<o:p></o:p></span></b></p><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ansi-language:
EN-US"> 0.0000 0.5000
0.5000 16<o:p></o:p></span></b></p><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ansi-language:
EN-US"> 0.0000 0.4000
0.4000 17<o:p></o:p></span></b></p><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ansi-language:
EN-US"> 0.0000 0.3000
0.3000 18 <o:p></o:p></span></b></p><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ansi-language:
EN-US"> 0.0000 0.2000
0.2000 19<o:p></o:p></span></b></p><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ansi-language:
EN-US"> 0.0000 0.1000
0.1000 20<o:p></o:p></span></b></p><p class="ecxMsoNormal" style="line-height:normal;">
</p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 0.0000 0.0000
0.0000 21<o:p></o:p></span></b></p><p class="MsoNormal" style="line-height:normal"><b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"><br></span></b></p>Output script:<font style="line-height:normal;font-size:12pt;"><br style="line-height:22px;"><br style="line-height:22px;"></font><p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Program
PWSCF v.4.3.1 starts on 10Jun2013 at
11:56:22 <o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> This program
is part of the open-source Quantum ESPRESSO suite<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> for quantum
simulation of materials; please cite<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> </span></b><b><span style="font-size:12.0pt;line-height:
115%;font-family:"Times New Roman","serif"">"P. Giannozzi et al., J.
Phys.:Condens. </span></b><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">Matter 21 395502 (2009);<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> URL
http://www.quantum-espresso.org", <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> in
publications or presentations arising from this work. More details at<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Current
dimensions of program PWSCF are:<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Max number
of different atomic species (ntypx) = 10<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Max number
of k-points (npk) = 40000<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Max angular
momentum in pseudopotentials (lmaxx) = 3<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Waiting for
input...<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> file
al_pz.upf: wavefunction(s) 3D 4F
renormalized<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> file
n_pz.upf: wavefunction(s) 3D 4F
renormalized<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> file
bi_pz.upf: wavefunction(s) 6D 5F
renormalized<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Atomic
positions and unit cell read from directory:<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> /home/test/tp/815-28.save/<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Stick Mesh<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> ----------<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> nst = 4373,
nstw = 1201, nsts = 4373<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> n.st n.stw
n.sts n.g n.gw
n.gs<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> </span></b><b><span style="font-size:12.0pt;line-height:
115%;font-family:"Times New Roman","serif"">min 4373
1201 4373 216775
31103 216775<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> max
4373 1201 4373
216775 31103 216775<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 4373
1201 4373 216775
31103 216775<o:p></o:p></span></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> bravais-lattice index = 1<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> </span></b><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ansi-language:EN-US">lattice parameter
(alat) = 18.5000
a.u.<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> unit-cell
volume = 6331.6250 (a.u.)^3<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> number of
atoms/cell = 64<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> number of
atomic types = 3<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> number of
electrons = 256.00<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> number of
Kohn-Sham states= 160<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> kinetic-energy
cutoff = 40.0000
Ry<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> charge
density cutoff = 160.0000
Ry<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> </span></b><b><span style="font-size:12.0pt;line-height:
115%;font-family:"Times New Roman","serif"">Exchange-correlation =
SLA PZ NOGX NOGC ( 1 1 0 0 0)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> </span></b><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ansi-language:EN-US">EXX-fraction = 0.00<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> celldm(1)= 18.500000
celldm(2)= 0.000000 celldm(3)=
0.000000<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> celldm(4)= 0.000000
celldm(5)= 0.000000 celldm(6)=
0.000000<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> crystal
axes: (cart. coord. in units of alat)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> a(1)
= ( 1.000000 0.000000
0.000000 ) <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> a(2)
= ( 0.000000 1.000000
0.000000 ) <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> a(3)
= ( 0.000000 0.000000
1.000000 ) <o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> reciprocal
axes: (cart. coord. in units 2 pi/alat)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> b(1)
= ( 1.000000 0.000000
0.000000 ) <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> b(2)
= ( 0.000000 1.000000
0.000000 ) <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> b(3)
= ( 0.000000 0.000000
1.000000 ) <o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> PseudoPot.
# 1 for Al read from file al_pz.upf<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> MD5 check
sum: 2aa393c0225b07e13ec3884434938738<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Pseudo is
Norm-conserving + core correction, Zval =
3.0<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Generated
by new atomic code, or converted to UPF format<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Using
radial grid of 1068 points, 4 beta
functions with: <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(1)
= 0<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(2)
= 1<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(3)
= 2<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(4)
= 3<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> PseudoPot.
# 2 for N read from file n_pz.upf<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> MD5 check sum:
b3bbf33aaedcf2cf1d2141fe74357377<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Pseudo is
Norm-conserving + core correction, Zval =
5.0<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Generated
by new atomic code, or converted to UPF format<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Using
radial grid of 1018 points, 4 beta
functions with: <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(1)
= 0<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(2) = 1<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(3)
= 2<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(4)
= 3<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> PseudoPot.
# 3 for Bi read from file bi_pz.upf<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> MD5 check
sum: 878c7535e36d7e7d6d286a2e776ed932<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Pseudo is
Norm-conserving + core correction, Zval =
5.0<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Generated
by new atomic code, or converted to UPF format<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Using
radial grid of 1216 points, 4 beta
functions with: <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(1)
= 0<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(2)
= 1<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(3)
= 2<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> l(4)
= 3<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> atomic
species valence mass
pseudopotential<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> </span></b><b><span style="font-size:12.0pt;line-height:
115%;font-family:"Times New Roman","serif"">al 3.00 26.98150
Al( 1.00)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> n 5.00 14.00670
N ( 1.00)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> bi 5.00 208.98000
Bi( 1.00)<o:p></o:p></span></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> </span></b><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ansi-language:EN-US">No symmetry found<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Cartesian
axes<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> site
n. atom positions (alat units)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> 1 al
tau( 1) = ( 0.0000000
0.0000000 0.0000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> </span></b><b><span style="font-size:12.0pt;line-height:
115%;font-family:"Times New Roman","serif"">2 al
tau( 2) = ( 0.5000000
0.0000000 0.0000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 3 al
tau( 3) = ( 0.0000000
0.5000000 0.0000000
)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 4 al
tau( 4) = ( 0.5000000
0.5000000 0.0000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 5 al
tau( 5) = ( 0.0000000
0.0000000 0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 6 al
tau( 6) = ( 0.5000000
0.0000000 0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 7 al
tau( 7) = ( 0.0000000
0.5000000 0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 8 al
tau( 8) = ( 0.5000000
0.5000000 0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 9 al
tau( 9) = ( 0.2500000
0.2500000 0.0000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 10 al
tau( 10) = ( 0.7500000 0.2500000
0.0000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 11 al
tau( 11) = ( 0.2500000 0.7500000
0.0000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 12 al
tau( 12) = ( 0.7500000 0.7500000
0.0000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 13 al
tau( 13) = ( 0.2500000 0.2500000
0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 14 al
tau( 14) = ( 0.7500000 0.2500000
0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 15 al
tau( 15) = ( 0.2500000 0.7500000
0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 16 al
tau( 16) = ( 0.7500000 0.7500000
0.5000000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 17 al
tau( 17) = ( 0.2500000 0.0000000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 18 al
tau( 18) = ( 0.7500000 0.0000000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 19 al
tau( 19) = ( 0.2500000 0.5000000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 20 al
tau( 20) = ( 0.7500000 0.5000000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 21 al
tau( 21) = ( 0.2500000 0.0000000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 22 al
tau( 22) = ( 0.7500000 0.0000000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 23 al
tau( 23) = ( 0.2500000 0.5000000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 24 al
tau( 24) = ( 0.7500000 0.5000000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 25 al
tau( 25) = ( 0.0000000 0.2500000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 26 al
tau( 26) = ( 0.5000000 0.2500000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 27 al
tau( 27) = ( 0.0000000 0.7500000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 28 al
tau( 28) = ( 0.5000000 0.7500000
0.2500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 29 al
tau( 29) = ( 0.0000000 0.2500000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 30 al
tau( 30) = ( 0.5000000 0.2500000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 31 al
tau( 31) = ( 0.0000000 0.7500000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 32 al
tau( 32) = ( 0.5000000 0.7500000
0.7500000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 33 n
tau( 33) = ( 0.1250000 0.1250000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 34 n
tau( 34) = ( 0.6250000 0.1250000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 35 n
tau( 35) = ( 0.1250000 0.6250000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 36 n
tau( 36) = ( 0.6250000 0.6250000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 37 bi
tau( 37) = ( 0.1250000 0.1250000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 38 n
tau( 38) = ( 0.6250000 0.1250000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 39 n
tau( 39) = ( 0.1250000 0.6250000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 40 n
tau( 40) = ( 0.6250000 0.6250000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 41 n
tau( 41) = ( 0.3750000 0.3750000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 42 bi
tau( 42) = ( 0.8750000 0.3750000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 43 n
tau( 43) = ( 0.3750000 0.8750000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 44 n
tau( 44) = ( 0.8750000 0.8750000
0.1250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 45 n
tau( 45) = ( 0.3750000 0.3750000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 46 bi
tau( 46) = ( 0.8750000 0.3750000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 47 n
tau( 47) = ( 0.3750000 0.8750000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 48 n
tau( 48) = ( 0.8750000 0.8750000
0.6250000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 49 n
tau( 49) = ( 0.3750000 0.1250000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 50 n
tau( 50) = ( 0.8750000 0.1250000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 51 bi
tau( 51) = ( 0.3750000 0.6250000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 52 n
tau( 52) = ( 0.8750000 0.6250000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 53 n
tau( 53) = ( 0.3750000 0.1250000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 54 n
tau( 54) = ( 0.8750000 0.1250000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 55 n
tau( 55) = ( 0.3750000 0.6250000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 56 n
tau( 56) = ( 0.8750000 0.6250000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 57 bi
tau( 57) = ( 0.1250000 0.3750000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 58 n
tau( 58) = ( 0.6250000 0.3750000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 59 n
tau( 59) = ( 0.1250000 0.8750000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 60 bi
tau( 60) = ( 0.6250000 0.8750000
0.3750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 61 n
tau( 61) = ( 0.1250000 0.3750000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 62 n
tau( 62) = ( 0.6250000 0.3750000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 63 n
tau( 63) = ( 0.1250000 0.8750000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> 64 n
tau( 64) = ( 0.6250000 0.8750000
0.8750000 )<o:p></o:p></span></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""> </span></b><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ansi-language:EN-US">number of k points= 85<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US">
cart. coord. in units 2pi/alat<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 1) = (
0.5000000 0.5000000 0.5000000), wk = 0.0086580<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 2) = (
0.4000000 0.4000000 0.4000000), wk = 0.0043290<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 3) = (
0.3000000 0.3000000 0.3000000), wk = 0.0064935<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 4) = (
0.2000000 0.2000000 0.2000000), wk = 0.0086580<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 5) = (
0.1000000 0.1000000 0.1000000), wk = 0.0108225<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 6) = (
0.0000000 0.0000000 0.0000000), wk = 0.0519481<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 7) = (
0.0000000 0.0000000 0.1000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 8) = (
0.0000000 0.0000000 0.2000000), wk = 0.0230880<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 9) = (
0.0000000 0.0000000 0.3000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 10) = (
0.0000000 0.0000000 0.4000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 11) = (
0.0000000 0.0000000 0.5000000), wk = 0.0317460<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 12) = (
0.0000000 0.1000000 0.5000000), wk = 0.0173160<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 13) = (
0.0000000 0.2000000 0.5000000), wk = 0.0187590<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 14) = (
0.0000000 0.3000000 0.5000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 15) = (
0.0000000 0.4000000 0.5000000), wk = 0.0216450<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 16) = (
0.0000000 0.5000000 0.5000000), wk = 0.0461760<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 17) = (
0.0000000 0.4000000 0.4000000), wk = 0.0245310<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 18) = (
0.0000000 0.3000000 0.3000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 19) = (
0.0000000 0.2000000 0.2000000), wk = 0.0274170<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 20) = (
0.0000000 0.1000000 0.1000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 21) = (
0.0000000 0.0000000 0.0000000), wk = 0.1818182<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 22)
= ( -0.4000000 -0.4000000
0.4000000), wk = 0.0043290<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 23) = (
-0.4000000 0.4000000 -0.4000000), wk = 0.0043290<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 24) = (
0.4000000 -0.4000000 -0.4000000), wk = 0.0043290<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 25) = (
-0.3000000 -0.3000000 0.3000000), wk = 0.0064935<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 26) = (
-0.3000000 0.3000000 -0.3000000), wk = 0.0064935<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 27) = (
0.3000000 -0.3000000 -0.3000000), wk = 0.0064935<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 28) = (
-0.2000000 -0.2000000 0.2000000), wk = 0.0086580<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 29) = (
-0.2000000 0.2000000 -0.2000000), wk = 0.0086580<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 30) = (
0.2000000 -0.2000000 -0.2000000), wk = 0.0086580<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 31) = (
-0.1000000 -0.1000000 0.1000000), wk = 0.0108225<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 32) = (
-0.1000000 0.1000000 -0.1000000), wk = 0.0108225<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 33) = (
0.1000000 -0.1000000 -0.1000000), wk = 0.0108225<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 34) = (
0.1000000 0.0000000 0.0000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 35) = (
0.0000000 0.1000000 0.0000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 36) = (
0.2000000 0.0000000 0.0000000), wk = 0.0230880<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 37) = (
0.0000000 0.2000000 0.0000000), wk = 0.0230880<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 38) = (
0.3000000 0.0000000 0.0000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 39) = (
0.0000000 0.3000000 0.0000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 40) = (
0.4000000 0.0000000 0.0000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 41) = (
0.0000000 0.4000000 0.0000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 42) = (
0.5000000 0.0000000 0.0000000), wk = 0.0317460<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 43) = (
0.0000000 0.5000000 0.0000000), wk = 0.0317460<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 44) = (
0.1000000 0.0000000 -0.5000000), wk = 0.0173160<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 45) = (
0.5000000 -0.1000000 0.0000000), wk = 0.0173160<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 46) = (
0.0000000 0.5000000 0.1000000), wk = 0.0173160<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 47) = (
0.1000000 0.5000000 0.0000000), wk = 0.0173160<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 48) = (
0.5000000 0.0000000 0.1000000), wk = 0.0173160<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k(
49) = ( 0.2000000 0.0000000
-0.5000000), wk = 0.0187590<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 50) = (
0.5000000 -0.2000000 0.0000000), wk = 0.0187590<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 51) = (
0.0000000 0.5000000 0.2000000), wk = 0.0187590<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 52) = (
0.2000000 0.5000000 0.0000000), wk = 0.0187590<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 53) = (
0.5000000 0.0000000 0.2000000), wk = 0.0187590<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 54) = (
0.3000000 0.0000000 -0.5000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 55) = (
0.5000000 -0.3000000 0.0000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 56) = (
0.0000000 0.5000000 0.3000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 57) = (
0.3000000 0.5000000 0.0000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 58) = (
0.5000000 0.0000000 0.3000000), wk = 0.0202020<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 59) = (
0.4000000 0.0000000 -0.5000000), wk = 0.0216450<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 60) = (
0.5000000 -0.4000000 0.0000000), wk = 0.0216450<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 61) = (
0.0000000 0.5000000 0.4000000), wk = 0.0216450<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 62) = (
0.4000000 0.5000000 0.0000000), wk = 0.0216450<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 63) = (
0.5000000 0.0000000 0.4000000), wk = 0.0216450<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 64) = (
0.5000000 0.0000000 -0.5000000), wk = 0.0461760<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 65) = (
0.5000000 -0.5000000 0.0000000), wk = 0.0461760<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 66) = (
0.0000000 -0.4000000 0.4000000), wk = 0.0245310<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 67) = (
0.4000000 0.0000000 -0.4000000), wk = 0.0245310<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 68) = (
-0.4000000 0.0000000 -0.4000000), wk = 0.0245310<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 69) = (
0.4000000 -0.4000000 0.0000000), wk = 0.0245310<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 70) = (
-0.4000000 -0.4000000 0.0000000), wk = 0.0245310<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 71) = (
0.0000000 -0.3000000 0.3000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 72) = (
0.3000000 0.0000000 -0.3000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 73) = (
-0.3000000 0.0000000 -0.3000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 74) = (
0.3000000 -0.3000000 0.0000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 75) = (
-0.3000000 -0.3000000 0.0000000), wk = 0.0259740<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 76) = (
0.0000000 -0.2000000 0.2000000), wk = 0.0274170<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 77) = (
0.2000000 0.0000000 -0.2000000), wk = 0.0274170<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 78) = (
-0.2000000 0.0000000 -0.2000000), wk = 0.0274170<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 79) = (
0.2000000 -0.2000000 0.0000000), wk = 0.0274170<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 80) = (
-0.2000000 -0.2000000 0.0000000), wk = 0.0274170<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 81) = (
0.0000000 -0.1000000 0.1000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 82) = (
0.1000000 0.0000000 -0.1000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 83) = (
-0.1000000 0.0000000 -0.1000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 84) = (
0.1000000 -0.1000000 0.0000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> k( 85) = (
-0.1000000 -0.1000000 0.0000000), wk = 0.0288600<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> G cutoff =
1387.0870 ( 216775 G-vectors) FFT grid: ( 75, 75, 75)<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Largest
allocated arrays est. size (Mb) dimensions<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Kohn-Sham
Wavefunctions 66.19 Mb (
27112, 160)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> NL
pseudopotentials 423.63 Mb ( 27112,1024)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Each
V/rho on FFT grid 6.44 Mb ( 421875)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Each
G-vector array 1.65 Mb ( 216775)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> G-vector
shells 0.01 Mb (
1160)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Largest
temporary arrays est. size (Mb) dimensions<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Auxiliary
wavefunctions 264.77 Mb (
27112, 640)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Each
subspace H/S matrix 6.25 Mb (
640, 640)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Each
<psi_i|beta_j> matrix 2.50
Mb (
1024, 160)<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Check:
negative/imaginary core charge= -0.000006 0.000000<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> The
potential is recalculated from file :<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> /home/test/tp/815-28.save/charge-density.dat<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Starting
wfc are 1024 atomic wfcs<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> total cpu
time spent up to now is 3.68 secs<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> per-process
dynamical memory: 587.2 Mb<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ansi-language:EN-US"> Band
Structure Calculation<o:p></o:p></span></b></p><font style="line-height:normal;font-size:10pt;"></font></div></div></div></div></div></div></div></div></div></div></div></div><div id="ecxreadingPaneContainer1" class="ecxPreviewPane ecxReadingPaneContainer ecxReadingPaneContainerNoActionBar ecxsc" style="opacity:0;padding-left:20px;bottom:0px;left:0px;right:0px;overflow-y:scroll;overflow-x:auto;top:0px !important;"></div></div></div></div></div><div class="ecxFooterContainer" style="line-height:19px;left:0px;right:160px;bottom:0px;height:2.2em;overflow:hidden;font-family:'Segoe UI', 'Segoe UI Web Regular', 'Segoe UI Symbol', 'Helvetica Neue', 'BBAlpha Sans', 'S60 Sans', Arial, sans-serif;font-size:14px;"><table id="ecxuxp_ftr_control" cellpadding="0" cellspacing="0" class="ecxt_fbgc" style="line-height:17px;clear:both;border-top-width:1px;border-top-style:solid;border-top-color:rgb(204, 204, 204);width:1026px;font-size:12px;color:rgb(0, 0, 0);"><tbody><tr><td id="ecxuxp_ftr_left" class="ecxt_lnksi" style="padding:0px;vertical-align:top;"><ul style="padding-right:0px;padding-left:10px;list-style:none;"><li style="padding:5px 10px;"><span id="ecxuxp_ftr_link_trademark" style="color:rgb(102, 102, 102);white-space:nowrap;">© 2013 M</span></li></ul></td></tr></tbody></table></div>
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