<div dir="ltr"><div>Thank You Prof Marks<br></div>But I also tried with -ec 0.0001 and left unchecked -cc as mentioned below:<br><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear All wien2k users<br>
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I have selected the following parameters: 3% reduction, rkmax 7, lmax 10, kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file, instgen_lapw - no spin polarised, PBE96, -6.0.<br>
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When I click on <b>Prepare input files </b>then I got the following files <br>
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<p style="margin-bottom:0cm;line-height:100%">in0, in1, in2, inc and inm files generated (<font size="4"><b>no case.in1c file is generated0</b>.</font></p><font size="4"></font><br><pre><font size="4">with -ec 0.0001</font><br><br></pre>
<pre><font size="4"><b>It SCF conversed into 9 iterations</b></font> and energy analysis is as below:<br><br> <br>--- ENE -----------
:ENE : ********** TOTAL ENERGY IN Ry = -1784.13380728
:ENE : ********** TOTAL ENERGY IN Ry = -1784.08745504
:ENE : ********** TOTAL ENERGY IN Ry = -1784.00297754
:ENE : ********** TOTAL ENERGY IN Ry = -1783.98554678
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96353428
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96497501
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96268090
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96263476
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96261344<br><br>--- FER -----------
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6933434621
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6983570438
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7109073318
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7152568186
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7215751110
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7235424064
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7305559942
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7312026244
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7299098968<br></pre>
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Plz help me how to overcome this problem so that my SCF also converse in 11 iterations.<br>
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<div>With thanks and regards<span><font color="#888888"><br clear="all">
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<div>Dr. Bhamu<span class="HOEnZb"><font color="#888888"><br>
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</font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
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