<div dir="ltr"><div><div><div><div>Dear All wien2k users<br><br></div>I reinstalled the latest version of Wien2k (14.2) on lenovo i3 (4GB RAM) 64 bit with latest ifort and mkl library.<br></div>I tried to get SCF as mentioned in UG but the SCF is conversed in 14 iterations <br><br></div><div>With -cc 0.0001<br><br></div>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><br></div>When I click on <b>Prepare input files </b>then I got the following files <br><div>
<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: <br></p><p style="margin-bottom:0cm;line-height:100%"></p><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>
<p style="margin-bottom:0cm;line-height:100%"><br></p>
Plz help me how to overcome this problem so that my SCF also converse in 11 iterations.<br><br></div><div>With thanks and regards<br clear="all"></div><div><div><div><div><div><div><div><div class="gmail_signature"><div>Dr. Bhamu<br></div><div dir="ltr"><b><span style="color:rgb(0,0,255)"></span></b></div></div></div>
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