<div dir="ltr"><div><br clear="all">Dear all,</div>
<div> </div>
<div>I have finished spin polarised calculation for Gd(2*2*2 supercell) with Cd </div>
<div>impurity.But When I started with same structure for unpolarised calculation</div>
<div>with RKMAX=7.5:GMAX=14 and 300kpoints(to begin with),the computation </div>
<div>doesn;t seems to converge.After 200 cycle we noticed that both charge and </div>
<div>energy are oscillating.So please help me in this regard.I have also calculated </div>
<div>unpolarised calculation for pure Gd.So what may be the problem?</div>
<div> </div>
<div>with regards</div>
<div>susanta</div>
<div><br>-- <br>SUSANTA K MOHANTA<br>RESEARCH SCHOLAR<br>DEPT.OF PHYSICS<br>IIT KHARAGPUR<br>*****************************<br></div></div>