<html><body><p>Dear GM Rai, </p><p>will you please send me your directory with the case LiGaTe? <br></p><p>I will try to run x lapw5 manually from terminal.</p><p>Tomas </p><br><blockquote><div><div>Dear Tomas,<div><br></div><div>Thanks, for your kind reply, we tried for 3 3 3, but the result is same. </div><div><br></div><div>Actually, we have made good orthorhombic structure of LaMnO3, as well as tetragonal structure of LiGaTe. We optimized and run SCF successfully. In the Task, We can easily calculate band structure and density of states. But we didn't get results for electron density. Whenever, we plot it after all the process, this message appears, "Download hardcopy in PostScript format" and when we click it, a message appear.</div><div><br></div><div>Error, file does not found or temporary file does not exist. </div><div><br></div><div>PS: The above message does not come for cubic structure.</div><div><br></div><div>Regards</div></div><div><br><div>On Tue, Nov 8, 2016 at 2:19 PM, Tomas Kana <span><<a href="mailto:kana@seznam.cz">kana@seznam.cz</a>></span> wrote:<br><blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><p>Dear GM Rai, </p><p>Would you specify more what the problem is? </p><p>The data in your case.in5 indicate that the origin </p><p>is in (0 0 0), first end in (0 1 0) and second end in (1 0 1).</p><p>This should work for an orthorhombic structure, too, </p><p>for the numbers (the tree nominators and the fourth </p><p>denominator) specify direct coordinates of the points on your plane.</p><p>Maybe try number of shells </p><p>3 3 3 </p><p>instead of </p><p>3 2 3</p><p>Tomas </p><p><br></p><br><blockquote><div><div><div><div>Dear Wien2k user,<div><br></div><div>I am facing trouble to plot electron density of orthorhombic structure. I can easily plot electron density for cubic structure having following planes,</div><div><br></div><div>0 0 0 1</div><div>0 1 0 1</div><div>1 0 1 1</div><div>3 2 3</div><div><br></div><div>Any one suggest me the planes for orthorhombic structure,</div><div><br></div><div>Regards <br><div><br></div>-- <br><div><div>Dr. G. Murtaza<br><br></div></div>
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