>Hi,<br>Hi Neel<br><br>>?i am trying to relax a structure but after two iteration i am getting this error, <br><div id=":5" class="ii gt"><br>
???? from electrons : error #???????? 1<br>
???? charge is wrong<br>
<br>have a look at this <a href="http://www.democritos.it/pipermail/pw_forum/2008-April/008784.html">http://www.democritos.it/pipermail/pw_forum/2008-April/008784.html</a><br><br>occupations = 'fixed' is for insulators and # of bands computed = nelec/2 mostly during iteration electrons are crossing over to higher bands. hence the underestimation of integrated charge.<br>
<br>u can always dig in through the archives which has a wealth of helpful information<br>and we all would be grateful if u could specify your affiliation. it gives a good estimate of the extent of the spread of our community, a community which adheres to the philosophy of using, distributing and writing free software.<br>
<br>sincerely,<br>Sreekar Guddeti<br>B.Tech + M.Tech<br>Physics Dept<br>IIT Bombay<br>India<br><br> <br></div><br clear="all"><br>-- <br>Sreekar Guddeti<br><br>