<div>Hello all,</div> <div>I performed a new calculation for rhombohedral structure. first, I ran optimize program and plotted energy versus volume and I assume c/a according to my first experimental datas, then I calculated the lattice parameters according these two equation: v = radical(3)*a*a*c/3 (which is the volume of one third of hexagonal structure) and c/a. With assumption that this equillibrum volume is constant, I again ran optimize and this time I plotted energy versus c/a. at last, alot of diference in lattice parameters occured. when I ploted DOS, All of my densities were lower than zero and there was not any fermi line because according to qtl it should be at 1.9 . also, the f contribution of La was very low. I had to say that in case.in1, I put 0.9 instead of 0.3 to overcome ghoast bands. I don't know where the error occured. </div> <div>I'm so appreciated to recieve your answers.</div> <div>Regards,</div>
<div>Najmeh</div> <div> </div><p> 
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