<div dir="ltr">You do not have a problem! The charge convergence is very sensitive to numerical issues, so using -cc 0.0001 demands a lot and is probably not a good idea.<div><br></div><div>Until you understand Wien2k well, perhaps best to stay with defaults.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 10, 2015 at 10:48 AM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</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>Dear All wien2k users<br>
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I reinstalled the latest version of Wien2k (14.2) on lenovo i3 (4GB RAM) 64 bit with latest ifort and mkl library.<br>
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I tried to get SCF as mentioned in UG but the SCF is conversed in 14 iterations <br>
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<div>With -cc 0.0001<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.</p>
<p style="margin-bottom:0cm;line-height:100%">I left unchecked -ec.</p>
<p style="margin-bottom:0cm;line-height:100%">The following are the energy analysis:
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<p>Analysis of parameter:<br>
:ENE :FER <br>
in TiC.scf (showing last 10 / 1 lines) </p>
<pre>--- ENE -----------
: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
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96261624
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96261968
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96262016
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96262061
:ENE : ********** TOTAL ENERGY IN Ry = -1783.96262092
--- FER -----------
: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
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7300270359
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7301998769
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7302566406
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7302677380
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.7302878329
...............................................................................................<br></pre>
<pre>with -ec 0.0001<br><br></pre>
<pre>It SCF conversed into 9 iterations 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 class="HOEnZb"><font color="#888888"><br clear="all">
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<div>Dr. Bhamu<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><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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