Use "optimize" to generate a series of volumes from your case.struct file. It will also create a script called optimize.job which will sequentially calculate each new volume and then calculate the equation of state parameters. This is straightforward to do within w2web by following the steps. You will need to do a series for each of your magnetic states.<br>
<br>Greg<br><br><br><div class="gmail_quote">2012/1/26 ben abdallah houda <span dir="ltr"><<a href="mailto:bhouda02@yahoo.fr">bhouda02@yahoo.fr</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit" valign="top"><div>Dear Wien2k Users</div>
<div> </div>
<div>My question is <b>how to calculate total energy</b> of solid? because i want to calculate the total energy difference between antiferromagnetic and ferromagnetic state. </div>
<div>This total energy is it obtained from optimization of structure (total energy as a function of te cell volume)?</div>
<div> If this is the case, how can i choose a serial of volumes? are there arbitrary?</div>
<div>Can you please help me to solve this problem ?</div>
<div> </div>
<div>Thanks a lot.</div>
<div> </div>
<div>H.Ben Abdallah</div>
<div>PHD. Departement of physicis, Faculty of Science.</div>
<div>Tunis. TUNISIA</div></td></tr></tbody></table><br>_______________________________________________<br>
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