<div dir="ltr">The general approach is to increase the k-mesh until the results converge "adequately". I deliberately added quotes, as everything depends upon what you are trying to do! I don't know for certain, but I would wonder about whether +U or -eece is needed for the Fe -- in which case your are obtaining converged results to a not so good model if you just use PBE or PBEsol (for instance).....</div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 17, 2018 at 7:42 AM, Nacir GUECHI <span dir="ltr"><<a href="mailto:guechiphy@yahoo.fr" target="_blank">guechiphy@yahoo.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div><span><span id="m_-6388798307399708678ydp7197bcb5result_box" lang="en"><span>For a tetragonal system: RbFe2As2 (
<span>a=b=7.407923</span> Bohr, c= <span>29.324817</span><span><span><span id="m_-6388798307399708678ydp7197bcb5result_box" lang="en"><span>Bohr</span></span></span></span>), it has a space group 139_I4/mmm. Notice that it has a primitive cell.</span></span><span id="m_-6388798307399708678ydp7197bcb5result_box" lang="en"><span>
The Kgen (wien2k 18.1, wien2k 17.1, wien2k 14.2) for 1000 k-points produces:</span></span></span><br>
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<div>NUMBER OF K-POINTS IN <u></u>
WHOLE<u></u> CELL: (0 allows to specify 3 divisions of G)</div>
<div>length of reciprocal lattice vectors: 0.875 0.875 1.199 9.001 9.001 12.342</div>
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<div><u></u>Shift<u></u> of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</div>
<div>99 k-points generated, ndiv= <b>10x10x10.</b></div>
<div><span><span id="m_-6388798307399708678ydp3db191f6result_box" lang="en"><span>Is the mesh 10x10x10 reasonable?</span></span></span> (I used a CASTEP code and it gives 3 different divisions).</div>
<div><span><span id="m_-6388798307399708678ydp1831a41eresult_box" class="m_-6388798307399708678ydp1831a41eshort_text" lang="en"><span>In attached you will find case.struct.</span></span></span></div>
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<div><span><span id="m_-6388798307399708678ydp33e68084result_box" class="m_-6388798307399708678ydp33e68084short_text" lang="en"><span>Thanks for help.</span></span></span><br>
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<div id="m_-6388798307399708678ydpf2a8f476yui_3_16_0_1_1453821081256_6989"><i>******************************<wbr>************************<span class="HOEnZb"><font color="#888888"><br>
<span style="background-color:rgb(112,172,237)"><b>Nacir GUECHI</b></span><br>
</font></span></i></div><span class="HOEnZb"><font color="#888888">
<div id="m_-6388798307399708678ydpf2a8f476yui_3_16_0_1_1453821081256_6985"><i>Dr. Physique de la matière solide.</i></div>
<div id="m_-6388798307399708678ydpf2a8f476yui_3_16_0_1_1453821081256_6981"><i>Enseignant-Chercheur à l'université du
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<div id="m_-6388798307399708678ydpf2a8f476yui_3_16_0_1_1453821081256_6975"><i>Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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