<div>hello,</div> <div> What value is EMAX in your file case.int? Maybe you should make it larger.</div> <div>Good Luck!</div> <div> hongxia<BR><BR><B><I>NAJMEH SOLTANI <naj23s@yahoo.com></I></B> дµÀ£º</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"> <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> <div> <HR SIZE=1> Check out <A href="http://us.rd.yahoo.com/evt=43257/*http://advision.webevents.yahoo.com/mailbeta">the all-new Yahoo! Mail beta</A> - Fire up a more powerful email and get things done faster._______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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