<p>Your energies appear converged to .001 Ryd I do not think that there is a problem. If you want higher convergence of the energy you have to use -ec 0.0001 for instance.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Jul 29, 2012 6:26 AM, "Kondaiah Samudrala" <<a href="mailto:konda.physics@gmail.com">konda.physics@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
Dear Sir,<br>
<br>
I am sorry to not giving complete details. Here with i include day file and grep :ENE *.scf results also<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4787.36787351<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4787.02071410<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.58607603<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.54019487<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.41137188<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.37900914<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34924239<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34735303<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34723557<br>
:ENE : ********** TOTAL ENERGY IN Ry = -4785.34723018<br>
<br>
<br>
In the calculations, i used Rkmax is 2.5 and Gmax is 20 and 0.001Ry energy convergence for testing purpose. After 2 cycles dayfile shows that: completes without any error message. But my energies are not converged properly.<br>
<br>
with regards<br>
S.Appalakondaiah<br>
</div>
</blockquote></div>